Datasets:

alxfgh

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Text2Mol

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UDP-alpha-D-galactofuranose(2-) is a UDP-D-galactofuranose(2-) in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate base of an UDP-alpha-D-galactofuranose.

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2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) is an organosulfate oxoanion resulting from the removal of a proton from both the carboxy group and the sulfate group of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose arising from deprotonation of carboxy and sulfate groups; major species at pH 7.3. It is an organosulfate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-glucopyranose.

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Glutaric acid is an alpha,omega-dicarboxylic acid that is a linear five-carbon dicarboxylic acid. It has a role as a human metabolite and a Daphnia magna metabolite. It is a conjugate acid of a glutarate(1-) and a glutarate.

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All-trans-4-oxoretinal is a retinoid that is all-trans-retinal carrying an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a mouse metabolite. It is an enal, a retinoid and an enone. It derives from an all-trans-retinal.

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Ethyl 2-hydroxypropanoate is the ethyl ester obtained of 2-hydroxypropanoic acid. It has a role as a metabolite. It is a secondary alcohol, a lactate ester and an ethyl ester. It derives from a 2-hydroxypropanoic acid.

0.63974434 2.3890376 0.39253137 -1.8447218 -1.668041 -2.231215 -1.2712305 0.11038741 -0.63695145 0.6359731 2.6108625 -2.1515033 0.94164217 0.3994849 -0.736737 -0.5408588 0.07295523 -0.31635404 -3.5703726 1.6131735 -1.574259 -1.2320746 -0.25055313 -1.8438607 -2.12573 -1.110271 0.16469234 2.306091 -1.3435555 -2.0784369 0.82988167 -1.5562752 -1.6259694 2.2125645 2.4129891 1.1787465 -0.664219 1.7285008 0.1489195 1.2369865 -0.6553567 1.1445236 -0.7697551 -1.494311 -1.5953975 -0.9881012 0.12257323 0.76030284 0.11820151 2.1678498 2.5944436 0.32398498 0.06388113 1.1684163 1.4893278 -0.5082864 1.2290798 -0.24661115 -0.64115375 -0.44084847 -0.9849687 -2.5828457 0.80763686 3.886343 -0.43299723 1.1943412 1.5730606 0.17637283 0.68979305 1.0241864 -0.6381287 1.0371466 -2.4462867 0.30670273 -1.0945659 -0.19486822 -2.275371 1.9017124 0.15118754 2.1100204 -2.0295355 0.047366515 -0.23642637 1.7548376 0.7797351 -1.6403593 0.43773425 1.0320071 3.8594432 -0.9275469 -0.81419677 0.0968032 -0.3284446 1.4206668 0.0738255 1.5622898 1.2702078 0.40224913 0.32093024 0.24439222 0.7844161 -0.53637886 -0.828136 -0.79161686 -1.1151512 -0.50030094 -0.6305223 -0.53943324 -1.4366864 1.9367164 -0.3879065 -1.8708898 -2.4139996 -0.0068501905 0.37953556 0.10473555 -0.65102404 1.5659163 1.0719435 0.5662194 0.8791369 0.48754796 -1.3513193 -0.5159548 0.75964844 -2.3400521 3.1123157 2.4947064 0.7073095 1.2473365 2.7156966 0.18131839 -2.9453492 2.2309685 1.9039825 0.40878326 -0.32889053 1.1979702 3.2986436 0.85940313 -1.2665831 0.26296854 -1.9197696 0.5454166 2.8750217 -4.1810856 -0.8984392 1.537851 -0.85268086 0.9689516 -0.28659138 0.19877774 -3.023767 1.5392324 0.28263575 0.16491772 1.5336065 2.2125418 2.9130251 -1.4728973 -2.9734967 0.3226051 -0.89793426 -1.7891988 0.2499728 -0.9053601 4.065039 2.2023327 -2.5250316 0.8289324 0.7037096 3.1877995 0.11163678 1.3415899 -1.038025 -0.9610516 3.4297433 3.2322915 -2.139299 -3.016493 0.5602539 0.17006063 -2.1732814 1.121474 1.0435661 0.2739296 -1.3322589 1.2002442 0.6168423 1.3383132 0.9183557 2.885272 0.6334346 -1.2897518 1.0367168 -0.7396254 1.74385 0.74606836 0.19038232 0.6225518 -1.1574153 0.061352775 0.5503648 2.2195456 -0.4149081 -0.20712982 0.79687756 0.6392037 1.2432275 1.5606186 0.39502516 -1.3692379 0.5322199 -0.6213228 0.13784257 1.912602 -1.3501844 -0.47469294 2.1004694 0.5782907 -0.47506714 0.84236 -1.2785268 1.2162337 -4.3141603 0.5871653 -1.1344359 1.6336017 -1.3552512 1.1228795 1.7520995 1.7275056 -1.0672824 -1.9710327 1.2163329 0.6513212 1.7412481 -0.46179584 -1.2304645 -1.0212862 -0.13840245 1.111426 1.561264 -0.34742627 0.997409 -0.7776837 -0.22811884 -0.49200273 -1.4129734 0.14823094 1.5803101 0.5084075 -0.08588782 -0.22126837 -0.12595569 -0.5159235 0.4016513 -0.71913064 0.1839375 0.7468511 0.53987396 -0.42011845 -1.7056036 -1.0863885 0.92400956 0.628044 0.34833884 -0.05770126 1.6752617 -0.7381207 0.7663023 -1.4425355 0.4521421 0.67569405 2.47918 0.47601902 0.018562958 -0.86163855 1.1464498 -0.5155068 -1.6773101 -0.03534753 -0.8852059 1.9218568 2.4781876 0.7173604 0.6699599 -0.9965554 1.0352591 0.63858664 2.71168 0.48712924 2.8325827 -2.405185 0.025618896 -3.2198129 -1.0291307 -0.113051966 0.21138988 1.5482142

Alstonine(1+) is an organic cation resulting from the protonation of the carbonilide moiety of alstonine. The major microspecies at pH 7.3. It is a conjugate acid of an alstonine.

-0.4909134 6.8934507 -3.603147 -1.3483126 -0.36165723 -8.007441 -7.1447806 0.25915843 -0.7244002 2.7340734 3.023596 -3.8832972 -0.1077659 11.983971 4.9484863 -2.5079563 5.893081 0.22796828 -10.57739 7.466545 -5.0371404 -4.656615 -3.6785986 -5.184748 -3.4718099 -0.7870537 -1.9343286 8.13617 -0.73942804 -5.237932 -1.3264989 -2.0497894 3.9089384 4.431578 5.0695753 2.3123493 0.29678485 4.7095675 0.3944492 -0.41268262 -2.0391264 4.670324 2.7463365 -3.3918128 0.78172183 -4.7965655 5.9154634 -3.66207 -0.2527488 3.612686 6.956638 -3.9666433 4.025857 2.8654642 0.9067178 -0.42177767 -3.5791926 -4.286679 -5.2185926 0.78015196 -0.6655101 -0.5214857 -3.9133005 4.0969634 -3.1459615 2.206897 -2.1977644 3.8843212 -0.37257206 0.053831026 -1.6506681 4.3957176 -4.01153 -1.0286045 -0.589754 -3.1434174 -9.129765 9.327617 5.13114 9.9812765 -0.9584402 -4.2051916 0.97442585 3.4267874 -1.0405365 -3.1471996 1.1027668 -4.1805654 8.0740595 -3.4949315 -2.332235 -3.6174738 0.7484733 2.078687 -0.7298291 1.8539248 -0.5535622 -0.5757555 -4.678811 -2.2270846 -1.1668583 -6.472963 -7.3873963 -2.299857 7.345517 1.8719206 2.1014779 -8.533468 -1.6214087 4.1744995 -1.9630778 -2.9897602 -4.080638 -1.0297589 9.350799 -4.93689 4.6600313 0.60692257 3.845928 6.4530897 3.3847337 -1.1448205 -6.516192 -2.0388458 9.167222 -10.960798 9.951017 3.8396335 -1.3816392 4.064258 6.4713793 0.16155672 -9.996483 5.572228 10.9117565 5.165387 -0.8832918 -4.509487 3.8045104 10.316572 -3.634694 0.25156552 -0.10473928 3.984248 9.388193 -3.3153915 -2.561837 4.016844 -6.4415903 2.8637729 7.21557 -1.6959317 -13.40488 2.54161 -1.2606859 -0.8882475 6.379193 0.74829787 3.6760557 -9.549484 -5.0939975 1.6623403 -3.4540799 -2.945578 2.8245547 -5.104728 12.491986 5.4765086 -6.7664247 -1.3414394 -0.1979632 1.4371032 5.5260153 0.7596662 2.5420904 -2.8014352 2.9610627 2.90248 -2.6892035 0.95844316 5.779996 -0.4465623 -6.5543604 -3.4751031 4.1160975 -4.2700043 -9.783811 3.3636413 -0.2776771 0.31421128 9.156887 0.086635806 0.6149281 -1.9983977 -3.5913248 -1.5473678 6.572094 -1.521071 0.48279583 0.13668275 1.8899853 -8.354784 3.2580662 5.6343694 2.4255977 4.163852 1.9410973 -1.4263737 5.642717 4.1456456 -1.200041 5.820699 0.6697757 -1.406531 5.1178384 3.7529886 -2.4334219 2.440553 -1.1328034 -1.923531 3.7723289 -9.035553 -3.644806 -2.3593254 -6.556646 -2.2492387 3.024039 -2.801929 3.1020045 -3.3805377 3.4831116 6.5926685 4.1436224 -1.556554 -1.8094397 -0.24183056 -0.9124244 1.3409201 -1.2549303 -1.2925805 0.63543284 -7.2960944 -6.2677 0.79902804 -1.6932479 -3.6453133 5.1526303 0.6132593 -3.591878 -1.411916 3.9941473 4.3814096 3.5492454 0.31209365 -0.65879166 3.1363509 3.7329373 -6.2890315 0.92576766 -5.162724 -3.8268087 -2.2520921 -8.4194 1.8826139 -7.4246826 -1.3345448 -2.3035734 0.87711585 2.6736777 2.5049503 1.6705285 -2.5043964 2.0096915 10.047614 9.167881 -4.4072623 3.5644329 3.837105 -0.58865947 -2.6305795 -9.145903 -7.2105813 -4.5292153 7.6835146 3.4900465 -5.9751043 0.36625776 -1.5708373 6.571602 -0.40357563 1.5176983 0.63519174 10.064952 -3.4280787 2.4616127 -5.4630775 2.0362027 -1.8062062 1.2803885 5.723232

4-hydroxyindole-3-carbaldehyde is a heteroarenecarbaldehyde that is 4-hydroxyindole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite. It is a member of hydroxyindoles and a heteroarenecarbaldehyde.

-2.038106 3.538639 -1.6047406 0.001420083 1.2825575 -4.5546265 -3.2553015 1.5604751 -2.1455588 0.87611675 3.3911176 -2.711558 2.31606 5.814519 3.625865 -0.5413978 3.3764408 1.7893349 -6.4423327 3.439426 -2.297453 -1.7745878 0.17024663 -3.0220475 -0.65552115 -1.4869349 0.10183119 4.852047 -2.0784311 -1.8122231 -1.820205 -0.9472872 2.0415773 0.85228693 2.2178042 3.5430732 2.4216542 1.3894498 -0.28083375 0.70648634 -0.23184547 -0.32597554 0.09150189 -2.1039453 -0.38140336 -0.29285374 5.1830225 -1.7592151 0.2595362 1.9988258 3.4833863 0.26815093 2.21104 1.200972 -1.6051856 -1.1473842 -3.7069542 -3.4737046 -2.7280264 -0.43935084 -1.9090619 0.5796037 -0.3242535 0.5615201 -1.8534292 1.7433679 -1.5580094 1.0811832 0.028349236 -0.37048817 1.0075289 1.7139285 -0.5548852 -0.17469001 -1.2483128 -0.8261486 -4.0677085 3.5274498 3.827622 5.7486033 1.7285087 -1.2108202 0.948341 0.73745894 -2.055679 -0.6337724 0.78732395 -2.359584 2.8173852 -1.6074737 -1.1632895 -1.6177762 -0.05352436 0.530131 0.36864626 0.81709635 -0.31321353 -0.104685545 -4.6723394 -0.8232775 -1.1601684 -2.7765522 -3.9219673 -1.7491069 2.7340915 -0.069663584 1.1130239 -3.1297314 1.170672 -0.38408366 -1.2174248 -3.2772043 -2.4676168 -1.3134788 3.878066 -2.9188612 2.520057 0.63413715 1.1963117 4.487384 1.9315803 -0.2079667 -3.2175272 -0.80362236 4.605062 -4.4356403 3.1417725 2.529243 -0.48531085 1.4023832 3.3267365 -0.5656824 -4.677674 0.45991254 4.2683735 2.564395 -1.0888512 -5.30928 1.6451768 5.8230004 -1.7346619 -0.45670304 0.06576045 3.3840091 5.941568 -2.9856436 -0.43913478 0.6619233 -3.962478 1.1625652 4.737639 -1.1322054 -8.859141 0.28659958 -0.8455013 -0.16002 2.744051 -0.69203126 0.7034973 -4.6899557 -0.8398229 2.7198603 -0.5582802 -2.563987 4.078922 -2.5977552 4.3095603 1.9416063 -0.715636 -2.6488974 -2.0426931 0.7561492 3.0995305 -1.9696485 1.630153 -0.9957737 0.8519026 -0.55190176 -1.5548856 0.0046185898 5.1812334 -1.7837218 -3.2921371 -1.9331737 2.9689329 -2.7150788 -4.3013315 1.5892048 -1.1098926 -0.3108354 5.1671376 -0.11123014 0.51074815 -0.43773553 -3.7870395 0.9921543 2.728762 -1.7786647 -0.99444586 -1.090216 1.3073553 -6.333393 2.0023525 0.41344523 -0.096341476 1.6474811 0.6437267 -1.0958282 4.300069 2.2523513 -1.140743 5.152043 0.93725526 -1.0073223 3.42616 -0.9060786 -0.3158805 1.5038494 -1.3923397 -2.7284575 0.5409276 -3.1055543 -2.695693 -1.4865572 -3.4134555 0.07280698 2.4572048 -2.3804238 1.8166685 -2.5630379 0.74445266 3.7744157 1.9590878 -0.5214512 -1.3279643 -1.2939512 -1.3822682 -0.5104333 0.30649784 -0.81413513 0.33755443 -3.669537 -2.0139701 -0.7914549 1.0453141 -1.1101313 0.40662014 1.3170586 -0.9854541 3.3150685 1.1634183 3.7244031 1.3747828 -0.1296355 -3.1737096 -0.9751719 2.3294022 -5.1226954 1.3750598 -2.4146771 -0.2189601 -2.4691777 -3.9672413 -0.057796225 -5.1562862 0.27099502 1.3960196 0.90049624 1.1823727 2.3578491 1.6856166 -1.195644 -0.1546354 6.0118785 4.288866 -1.7388685 4.0575347 3.196685 0.73681295 -1.7917031 -4.780282 -3.899744 -4.542492 3.903027 2.43492 -3.8249934 2.033944 -0.019944236 3.7532775 0.036280096 0.5338603 1.079174 3.7679455 -0.7960135 0.9474855 0.002337052 0.5389999 -0.12311327 1.7927235 1.3493018

Oxidised coenzyme F420-(gamma-Glu)n polyanion is a polyanionic polymer derived from oxidised coenzyme F420-(gamma-Glu)n. Major microspecies at pH 7.3 It has a role as a coenzyme. It is a dialkyl phosphate anion, a carboxylic acid anion and a polyanionic polymer. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-).

0.008175626 15.662319 0.932412 -8.908676 -4.1307635 -17.157135 -7.3877625 9.35515 -0.40275317 2.5482707 12.940326 -15.645067 -1.864066 12.419011 -0.17546551 -6.311004 -0.8755781 0.37445316 -20.494762 8.163157 -17.288492 -12.0003195 -7.2554975 -12.451969 -7.6817374 3.6715786 2.6378384 10.837091 -6.100403 -13.992758 -2.4534345 -8.273129 2.0757003 11.33568 9.069241 9.945347 0.5372119 7.96504 -4.378095 7.865798 -5.6428995 -1.0674363 -2.4416013 -8.21763 -9.126317 2.6889873 7.903479 0.9103831 -3.201698 5.560876 17.03658 0.6924119 5.6357026 10.024628 6.6923194 -3.7319038 3.5745246 -4.7594976 -8.127518 -3.306967 -2.2341046 -6.0691195 5.3863754 6.3240933 -4.771592 3.0650914 7.331182 2.873599 0.72990644 1.8542882 4.621271 7.530225 -10.158283 -1.1846688 -9.512241 -1.2275673 -10.255679 7.1429777 7.6805406 11.4738455 -5.616314 -13.118454 0.8015371 3.5140908 1.1421676 -5.207816 5.278797 10.481797 12.7237 -4.0717673 -4.8591003 -6.256218 -0.359219 1.3352005 -2.5877383 8.577606 4.987737 -0.9570482 -5.730452 3.9072933 3.6012206 -1.6057687 -11.660772 -7.471397 0.8163385 -6.5605006 -1.9568096 -0.20937599 0.29931188 8.156039 -9.307699 -9.96309 -9.873222 -1.232341 13.323134 -2.665607 1.2327058 0.8870456 8.2864 11.036538 11.426201 -1.9204824 -18.32188 -2.6777923 8.737969 -11.276848 17.023844 17.681093 -1.4609301 5.77109 12.812312 1.6167307 -15.927786 6.455056 18.392128 1.9518576 1.372894 -4.4222755 18.730873 6.304272 -2.8544497 -5.6468844 -0.76330006 12.595142 19.68604 -13.840301 -1.191882 11.423945 -8.56269 0.025991403 9.815943 0.28954518 -23.836231 0.6321938 -0.5265956 0.15998009 13.667367 7.7648177 8.344256 -8.8551 -8.977961 2.2332742 -11.19744 -10.411639 9.413859 -12.683484 18.997173 4.1166105 -7.64023 2.5734828 0.8345681 6.5253377 8.691886 -5.9674373 0.34714144 -4.9469666 16.882277 9.255068 -3.3710694 -8.741695 5.8497815 -2.4776146 -9.795968 2.04851 7.455687 -2.7334058 -4.605969 7.2354007 4.7525473 3.654778 13.747832 10.186109 0.9988248 -4.7406073 -8.310777 0.9399916 4.359305 0.37093723 -4.4865904 -5.269056 -4.840121 -6.998649 5.5332727 9.16373 3.6230164 3.1226416 2.4870446 -1.1892935 11.352361 6.340102 3.1966026 3.8975582 1.3748093 5.862665 4.8775597 4.3690643 -5.750321 5.6232767 5.3769107 -1.6492243 -0.28225255 -10.425821 -8.820931 0.9926828 -16.357721 -3.4538388 4.5279093 -4.1720066 -4.9764967 -1.1882519 -0.2293188 11.114521 -3.6787016 -3.7486427 3.1720138 -4.761286 7.269307 -0.76899636 0.709646 -0.8519019 5.754486 -7.597017 -5.23812 -5.3595953 10.693149 -3.2439191 2.5806882 2.2891815 -4.0652666 3.935607 12.047011 6.532483 5.5284624 6.522018 -6.194501 -0.05558993 7.4996347 -8.736025 0.82009935 -4.951212 5.903338 -7.907665 -4.540623 4.098434 -3.180267 3.1101267 0.46410134 0.7256404 7.3923597 -3.9400313 4.012008 0.98633355 2.4409199 8.307727 20.30403 4.819167 6.137495 -3.1341124 -1.5013102 -0.9200302 -5.7372355 -6.6095037 -6.1159425 5.583783 14.620163 -3.220144 -0.27069038 -0.9697835 8.514653 -0.5275587 10.962768 1.4815688 15.361839 -14.024203 1.3912289 -10.069319 -4.8729405 2.8058956 7.2430196 6.4172163

1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-) is decaanion of 1D-myo-inositol 1,2,4,5,6-pentakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 1,2,4,5,6-pentakisphosphate.

10.583768 16.156107 5.805324 -2.334301 0.47190368 -20.48687 1.2269411 11.16999 8.7766695 7.131151 11.4844 -4.982936 -8.565667 7.911627 1.320542 -7.3865 1.2442834 -1.9918861 -16.93996 10.612385 -16.56851 -14.444304 -14.945925 -3.5413196 -14.563846 2.800278 0.38121325 6.263458 -4.3585653 -5.0998216 -4.376545 -2.2861333 0.5699448 6.174281 16.359102 2.6161315 3.2681022 10.253606 -3.3971376 0.008476257 -13.852721 1.9827027 -5.045462 -7.2044215 -7.3617826 6.460953 6.440953 -1.9960899 -6.3187413 1.2439578 20.068678 -5.99631 12.654174 4.19267 16.580954 -4.301674 -1.2803035 -0.9473925 -14.822712 -5.8769517 9.272862 -7.3793864 1.83115 8.2399 2.406571 4.435584 5.116505 1.5425107 5.4302187 -6.541813 0.63472366 5.728871 -14.143678 2.980975 -0.9943242 -0.5963487 -18.666668 5.029554 2.3492389 1.9085788 -3.9485047 -12.297342 -4.4251795 -5.442464 -1.5363071 -0.76584834 14.609134 8.49711 9.248558 0.47222543 -2.6196756 -0.09085944 1.2220998 -3.0945768 -10.077687 2.2052674 18.867401 -2.8452387 7.236017 -1.0758922 12.65723 5.680789 -10.383379 -4.2272973 -4.5513244 -5.1052775 0.13861677 -5.4726706 9.828323 8.562428 -14.44474 -2.6780279 0.059077643 3.5551689 16.655643 2.3927116 -2.40074 -6.5945644 11.610388 2.947856 16.137653 -1.390996 -24.531641 0.82921576 5.403238 -15.26443 15.345116 11.924632 -2.191093 10.187189 4.758911 2.8939219 -10.455157 11.263205 16.22644 4.8980236 17.007912 -4.953426 13.172478 8.687137 1.2662296 -0.6706955 -2.5157099 6.678049 17.807161 -9.786894 1.7043605 19.208752 -8.135497 2.178914 11.994989 6.014803 -14.751912 -8.955641 2.280208 7.123657 15.524843 12.856248 13.142761 -1.9177305 -8.702628 7.9877896 -13.597458 -1.718018 4.8131175 -10.085244 17.201555 2.8561366 -19.186758 -0.15463004 12.380557 14.629798 7.1026487 -5.2408986 -1.7305871 -4.452653 13.325192 7.9653854 14.255159 -1.8730898 -7.210805 5.8355274 -7.5799427 -5.2237124 -1.5934457 -4.8462234 4.6202927 -3.6986248 4.732956 -0.6526413 3.4835534 13.538696 5.157652 2.840668 -9.068871 0.9056851 5.6306753 -1.5746746 -10.873217 -0.92124104 -11.422375 -6.2444305 10.577555 14.686162 8.932208 7.427161 0.3574053 5.7199025 11.200797 15.932766 -0.9737983 -3.7702794 -7.0748577 0.73216945 -7.1372004 -0.42465815 1.0778481 3.9536128 13.19128 0.9368798 -7.6156545 -8.103745 -2.9650288 7.28474 -3.2947989 -14.708073 -1.0156995 -1.5878295 -0.33586657 -2.1276379 -2.8672903 9.886155 0.6536826 1.5606905 0.52472734 -2.9517717 14.314046 -9.325375 -2.8290296 -3.0243354 4.365775 1.7203901 0.41504356 -6.7994967 14.817568 -0.30991337 -2.5101326 1.3764876 5.164021 -3.652384 2.935711 -1.3960079 0.68904823 1.0756415 2.9549127 7.1010876 -2.7252543 -13.024428 -1.3543682 2.5418544 -1.1624333 -0.17236832 5.1215363 -3.520935 7.935932 -4.539849 -1.7599078 0.1772442 4.7715116 -3.796701 1.0126406 8.77405 10.538942 -10.043027 15.793664 8.117384 2.492588 -17.866228 1.9933537 7.3495893 11.609185 -11.208356 -10.469268 -1.7530388 7.060471 -11.025082 2.3900986 -9.064227 -0.052096605 -2.1751242 7.8744493 -0.5176382 7.8176484 -4.71714 3.8356392 -6.857806 -9.870494 5.605279 7.5057616 6.2314095

8-oxo-dGDP(3-) is an organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 8-oxo-dGDP; major species at pH 7.3. It is a conjugate base of an 8-oxo-dGDP.

4.626992 12.02529 -0.65304035 0.98881054 1.2298071 -12.233138 -0.43701175 9.424863 9.233493 3.1269274 6.360405 -7.4285674 -2.393615 12.021436 1.3105383 -3.6384814 3.2146585 0.8153137 -18.247768 7.492072 -9.549685 -9.766729 -9.932636 -4.741418 -9.202986 -0.22408396 -1.3852295 8.152564 -2.0706606 -6.3855834 -1.7390745 -0.993642 4.31344 8.075521 12.352788 3.8139458 1.347751 5.9721236 -1.7350181 -3.1470642 -4.2273664 2.9308102 -1.2097181 -5.4515142 -6.0587163 2.4414563 4.6787105 0.47803253 0.40323454 0.14388888 10.939779 -5.309555 5.173475 5.8080316 6.288889 -5.5680976 -1.7339554 -4.9809093 -8.968821 -4.111839 1.9528972 -0.507843 2.4320784 6.072269 -2.5565615 0.33498913 1.6397104 5.0193725 3.1546686 -2.0262656 1.6160296 3.4310951 -9.926332 0.21340668 -0.89236313 -0.9193121 -10.327132 7.97014 5.5139585 4.307647 -2.9530172 -9.891697 1.214672 2.2162893 -3.8795264 -1.191587 9.045903 4.1827555 6.40321 -5.868245 -2.724206 -0.4201342 2.055435 -0.5534718 -6.85722 3.0908742 7.998985 -2.8680995 2.6134748 -1.1432396 3.475732 1.3964733 -10.367924 -1.6279505 3.902557 -1.6846979 3.8221118 -2.7405872 2.1447365 8.181677 -8.704089 -3.4026098 -1.0529355 -1.7011138 14.385656 -1.7805749 0.24739575 -2.9410977 9.728561 6.056798 10.236868 -1.7064904 -19.13767 -2.1056376 7.6108947 -10.362693 15.203564 6.7026505 -0.604405 9.79212 5.4192305 1.7050046 -13.357386 8.832912 17.163786 1.8210292 10.195347 -0.31063342 10.375034 11.831843 2.1348505 -4.4749174 0.15758915 8.480955 14.207697 -2.1129532 -2.0194259 15.37308 -9.727198 0.95875996 8.324346 4.8657064 -18.93919 -3.762068 -0.8487549 1.9539363 13.094238 8.061122 6.9443808 -6.269516 -5.3273005 1.1646479 -14.648306 -3.4194894 3.1584623 -10.11532 15.467005 4.7916217 -9.221766 -2.5757034 3.7513156 3.2951918 7.769595 -6.849355 0.40479988 -3.133699 10.064055 3.9821844 8.626305 4.12331 -2.8735015 0.085978255 -2.9298098 -2.6119251 5.182519 -5.498729 0.6582963 -1.6126112 3.0723374 -4.144441 8.832596 6.6288137 0.7853638 -0.7951843 -7.2557397 4.349104 2.3267143 -4.957505 -5.687764 -0.683163 -2.7178497 -6.9210157 7.0146437 8.495438 6.3683662 6.058274 1.3078514 -4.0282755 7.4879503 7.048922 2.3406072 3.5444114 -1.7294437 5.5019503 0.5899347 3.712352 3.2262492 4.8790007 2.6363814 -1.9190739 -3.147509 -12.191675 -4.3984113 1.9468695 -6.9123974 -9.028545 -1.2978765 -7.014325 2.1044858 -5.185094 -1.8320298 5.8512673 0.83888686 1.1916848 -2.2913356 -1.1363467 9.281576 -3.1418679 0.82273024 -2.8100314 3.3115065 -7.170817 -3.9393594 -3.0082488 6.256647 -1.135686 3.4298398 -0.59398276 1.7939018 -0.24573708 6.5822144 1.8610225 2.5824547 2.2636006 -0.029571272 6.3126907 0.53302974 -12.285622 -2.15339 -1.7797459 -1.5915691 -3.045926 -3.1553528 1.5848328 -0.75061226 -2.219693 0.36414886 0.611928 2.8415723 -0.82553434 2.4905994 4.928655 4.986081 -2.844409 11.684179 4.244292 5.049234 -8.144995 0.625729 0.8239064 2.5714283 -8.013861 -5.6403427 0.6611943 4.263991 -8.761324 -2.0360153 -3.8616772 3.3790731 -2.9298995 2.2400641 -2.392976 10.508825 -4.979785 1.8532717 -5.7990255 -4.1198177 2.7495792 1.9871536 4.229355

O-orsellinate is a dihydroxybenzoate that is the conjugate base of o-orsellinic acid. It is a conjugate base of an o-orsellinic acid.

-0.26977688 2.0728118 -1.8516495 -2.6960769 -1.0794926 -4.077361 -2.354109 2.2009249 0.10580608 0.7316897 3.408818 -5.122234 0.7968666 5.0123954 2.7677999 -0.8870985 2.6935036 -1.0007554 -5.903646 2.6129782 -1.4919778 -4.751384 0.5377756 -3.6979005 0.5801799 -0.19271535 0.32741645 3.1584625 -1.8463359 -2.971384 -0.42629904 -0.9420763 2.1098323 3.3119981 0.22812629 4.17075 0.08495149 1.917807 0.38731188 0.9939961 -1.3936706 1.2842948 0.2552749 -4.3058867 0.7551981 0.7088299 3.5530107 -1.2707834 0.4093768 3.5105197 3.2426834 -0.78545547 0.81278676 3.1012714 -0.06433028 0.46514052 -3.2268295 -2.6842096 -0.87996376 -0.22346443 -1.1233681 -1.8686241 -0.82469887 -0.5299138 -1.7196755 0.42445827 1.2581455 2.3043423 -1.2705235 1.816311 3.1271205 0.39185768 -1.4759723 -1.5716913 -2.252406 -2.5615764 -3.963662 3.165298 5.084324 3.8440452 0.9180669 -3.141968 -0.24315293 0.6528134 0.8033129 -1.0333216 -1.0895886 0.21154132 3.7146206 -1.8189219 -1.3890038 -1.3871506 -0.5567626 0.17657402 0.43393046 1.422917 1.6265762 0.19728395 -3.5158994 0.61411804 0.051294997 -5.1727448 -4.3278313 -1.1900092 1.6620755 -0.6659357 -0.6873735 -2.0725722 0.98057234 -0.43275225 -1.5559633 -0.33936697 -0.9592274 -1.1860483 3.3542788 -1.8933363 1.792601 -0.016261175 0.8598758 4.0851927 2.4310408 -0.3581751 -2.3028994 -2.347203 3.2528243 -3.0583024 3.155523 2.9571197 -1.2269223 0.62599653 2.0231326 1.131422 -5.416986 0.05350752 5.029899 3.216339 0.20130849 -1.8157395 4.978344 4.52031 -1.6860819 -1.261345 -3.495182 1.7245845 5.611726 -5.413655 -1.7194785 1.3538121 -2.5188355 0.7932211 3.1894245 -1.3518834 -7.560821 0.7613042 -0.67190117 0.69706684 4.217596 0.98165107 -0.13979928 -3.5289605 -2.094397 -0.5475553 -1.173531 -0.98518586 4.1458735 -2.9953542 4.9446764 2.410269 -2.125565 -1.6368666 0.10265476 0.8755257 4.135322 -1.465065 0.27898264 -0.65834534 3.8248825 2.918517 -0.56968904 1.0039736 2.7327325 -1.419596 -4.860454 -1.1232209 0.8701455 -0.94270736 -3.7853358 1.818919 -0.43590543 1.5151757 2.7846103 0.61762875 0.41767794 0.6860042 -4.071876 -1.2814994 1.7451472 -2.192862 -0.6502771 -1.4775914 -0.65839624 -3.3071764 0.40437126 2.2632375 -1.77358 -0.41259363 1.0362397 -1.841267 3.125145 2.4843037 -0.74051404 3.4478962 0.2552135 0.03409467 3.2088428 -0.7497264 -1.1398082 1.9233835 1.3253522 -1.4706583 0.20306426 -1.9738661 -4.475701 0.3986375 -3.7034292 -0.3740337 3.2277052 -0.83077073 0.14851592 -3.2780879 2.160069 5.623557 0.5032552 -1.6343981 -1.6159896 -0.7308748 -1.7602365 0.46681112 0.72309136 -1.0449058 0.9339251 -2.3694923 -2.6107273 0.5448134 0.595083 -2.6556265 1.9532411 1.0241677 -1.4817433 0.6200188 1.1376994 3.1136954 1.1832839 0.34930182 -2.0904992 -0.8825425 1.9431007 -1.9039555 1.2975068 -3.7684636 0.33644632 -2.986235 -2.167535 1.8918397 -4.468315 0.33043146 0.4751321 0.40249932 -0.59941286 1.1574558 1.3197753 -0.12483227 1.3910446 5.9917393 3.7846627 -1.9123185 2.103695 2.5252593 0.2910201 -0.656546 -3.7432926 -2.1309004 -1.1524421 2.885842 2.91731 -3.1160297 1.5278993 0.55238867 2.6890068 0.75468147 1.649052 -0.12076129 2.7983916 -2.3068228 0.42607936 -3.687525 1.3546779 -0.4539649 1.5878718 2.356819

Alpha-D-Galp-(1->3)-alpha-D-GalpNAc is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has alpha-configuration. It is an alpha-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.

-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088

1-(butan-2-ylidene)-2-[4-(4-chlorophenyl)thiazol-2-yl]hydrazine is a member of the class of 1,3-thiazoles that is 2-[2-(butan-2-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.

-0.08057231 5.139863 -4.4483166 -3.429155 0.9679801 -2.3479497 -5.929354 1.5631392 -5.206184 2.969574 4.313425 -4.937964 1.865838 5.2207046 1.8537673 -2.3730712 0.59989643 -0.14793444 -6.9704256 3.3328063 -2.9880278 -1.7009656 -0.11216222 -5.1879416 -1.3859227 -0.47465727 -1.4477541 4.733371 -1.6070894 -4.2244697 -1.2715554 0.7956023 2.5439184 4.552687 0.56680566 4.5473347 0.93482375 0.9040637 1.1779819 -0.5264089 -1.1529264 2.153171 0.39856452 -1.9085237 -2.5792725 -2.4499445 6.663874 -5.610679 -0.97000873 1.8123811 4.5642743 1.4229653 4.826171 3.448715 0.7242938 0.946631 -2.129006 -4.0531087 -4.0076733 -1.0893227 0.8041611 -2.242212 1.3777382 4.325435 -2.3931751 2.6211805 -0.1083134 0.74663347 -2.682024 2.5837424 1.3084635 3.7492783 -4.5705104 -0.94570446 -2.8264132 -0.25978285 -4.853372 3.6045299 5.837898 4.9510193 0.8865362 -3.3006003 0.935973 1.8347967 -0.95824325 -0.08516958 1.5864961 -0.16189702 7.615178 -1.8155673 -4.09211 -5.194637 -0.82627165 2.3140075 0.5267204 1.8625432 0.42007005 -0.48004413 -2.4371357 1.4057009 0.63483083 -4.7770333 -4.973175 -2.9608088 2.5423787 0.5139329 -0.26211327 -1.9205915 0.0036538914 4.0983973 -3.8038666 -3.0617151 -6.8019176 -4.087872 2.9640834 -2.9757648 3.9782917 2.569041 -1.0803757 5.6086287 3.0301917 -4.538493 -2.7327547 0.006930366 6.2364016 -4.5856175 6.6561933 4.5913186 0.49036968 3.4741752 5.189733 -0.7939755 -7.7004943 4.0120616 5.037959 -0.06752032 -1.632215 -3.029835 3.3194394 3.1659913 -2.7752368 -0.2616541 -1.1419008 2.5594761 6.5963216 -7.3229856 -3.1417425 3.8130102 -8.071719 1.5493321 5.4084187 -3.4727423 -7.319763 2.1490831 -0.5637154 -2.2267237 3.1003094 1.7169269 0.9913549 -7.2028966 -0.37734744 -1.4058406 -6.3500757 -1.9012077 3.6782851 -3.2183619 9.091195 3.6685781 -1.4533768 -1.4902492 -0.606674 -0.6296494 6.1766214 -0.0007119477 2.1943142 -3.5537026 4.941563 0.5166861 -3.5867074 -1.1586823 5.0936823 0.52968824 -2.303473 -2.1785214 4.5148025 0.92416316 -6.1944046 2.783583 -1.5634732 -1.0888293 9.846693 -0.5529129 -0.020609275 -2.2066784 -2.970696 -2.895365 2.3096578 -1.4995952 -0.4110006 -1.6794773 2.5602512 -8.548187 2.1960602 2.5336702 0.9454313 1.6954321 -1.050281 -1.522479 6.159395 1.2963148 -2.0229275 6.8467827 4.8248334 2.6145868 5.3674736 4.228942 -2.0268404 2.2867475 -1.9673675 -1.3055353 2.9265277 -7.952111 -4.578625 -2.9655318 -6.5256414 2.6461759 5.39149 -5.234122 1.1290762 -1.8222322 0.93227136 5.456481 1.9182099 -3.9114225 -1.1049562 1.8181379 -1.2507898 0.10428928 0.5466935 0.24629767 1.8119901 -5.2332788 -1.0377781 0.91810143 -1.9890385 -1.3221078 5.4157495 -0.05293341 -3.2828097 2.4203625 1.4453923 4.0720124 4.0220118 -0.3652342 -3.3791738 0.31399623 3.7039754 -0.61793596 0.74209064 -6.345867 -1.0320278 -1.4668669 -6.182581 3.1700125 -4.2626333 -0.31820565 -1.8349549 2.608245 1.411522 3.7914662 -0.5727838 -0.7516209 2.6446354 5.7251368 6.975101 -5.945438 2.6179452 4.990732 0.048117608 0.49630022 -5.6028786 -4.3673773 -1.7091872 4.938867 1.7409493 -0.6352573 4.083695 -1.0088415 1.6126897 -1.5884233 1.8888274 1.128714 3.4730213 -3.455863 2.6055014 -4.22074 0.80499125 4.781686 -0.13993375 1.6545266

(10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA.

10.926422 25.17538 7.7257085 -12.273338 5.4461117 -26.603003 -9.336963 16.295076 -3.6540873 19.212294 27.39978 -17.969189 2.024691 8.399121 7.145001 -13.631769 8.581703 5.3648796 -38.760536 12.717819 -21.17467 -17.8516 -16.913568 -23.234982 -20.695642 12.988851 5.307815 25.673529 -11.913219 -19.106041 -0.7597734 -7.497007 -1.196205 18.15244 29.670736 13.840866 2.9806871 26.924685 -0.6608312 9.98496 -11.621184 -9.866352 -5.480229 -9.129164 -23.871347 3.5302422 7.655913 1.23489 -6.6518717 10.761386 29.350159 3.8976982 19.959126 15.195796 20.622398 -11.135247 1.3792018 -1.5043308 -8.700661 -15.100874 5.9072065 -19.847332 7.2370644 22.978529 1.3056523 -0.11033564 8.838469 1.1542783 9.12688 -7.329751 3.7293162 4.453059 -21.488396 8.731087 -2.5560277 5.349554 -19.737818 14.032626 9.544286 7.086254 -11.442672 -9.629798 1.0008286 16.403694 4.511957 -2.2922204 11.479351 7.8064675 24.442146 -16.04209 -1.6876478 2.9292407 13.872961 -0.306743 -9.82494 -0.7480577 14.0694275 -0.43492764 7.739304 8.265434 13.331485 10.034217 -14.632844 -1.450531 -10.549367 2.4426208 1.1389325 -1.1854771 12.547765 27.761015 -22.05468 -2.3774455 -21.0495 -6.647021 14.3700075 2.5786476 -9.53425 6.161308 19.576792 20.312498 31.609898 -2.5203633 -21.684912 0.47737765 20.015388 -39.46981 35.227665 27.023962 -5.4391637 29.466766 21.381762 -8.196809 -19.945135 19.70492 30.416225 -2.0398393 12.283171 -0.19908948 34.802273 17.820683 -3.3745615 -5.928536 7.1168485 19.88162 33.532383 -34.545414 -7.6369133 34.692726 -28.602175 1.2877055 14.023842 -0.3761673 -30.14597 3.2914174 -8.417531 6.4023438 16.959396 27.498997 34.086723 -12.684536 -21.61901 7.9193482 -21.541273 -15.079204 18.160051 -9.827713 26.727383 20.922325 -20.589312 4.367812 7.294505 17.931952 9.700246 -4.0286427 1.457927 -5.0800424 32.848564 11.429606 -5.7259655 -10.6851015 1.7883016 2.6487346 -9.932301 -3.5770285 17.854164 2.3580194 -6.145518 -4.3504267 7.6697736 6.372229 14.999448 21.956356 2.1015706 -4.137821 -5.3316236 9.222961 7.097675 0.6743289 2.6385233 1.1093311 -9.588507 -9.202699 12.916977 16.59689 6.1309853 -1.803688 3.396393 -7.3090253 15.097949 10.139711 -1.8515141 5.074021 7.278685 -5.4309177 2.1973977 7.0941505 -3.3771842 1.0808469 18.136223 -4.2372947 -5.9611588 0.3047546 -14.251368 9.650461 -30.921404 -5.873546 -10.917633 -2.8120925 -3.8153102 3.332559 2.4427927 14.072951 -6.698184 -11.544025 4.235082 2.3407242 27.49335 -7.1305933 -8.293775 -8.937527 5.087263 -2.1522374 0.73908967 -9.407613 12.021367 4.025489 1.9642036 -5.8634195 -6.7556496 10.805082 21.104393 8.587033 4.823234 1.4974664 1.6458702 3.1096377 13.021477 -21.392344 -13.546198 -9.970994 3.1891558 -11.917577 -6.2324405 -7.359781 9.419506 -2.802482 10.784414 -0.73788166 17.602613 -8.238903 -5.591472 4.015221 13.821098 1.4134268 18.940649 16.796093 -1.4623878 -11.625898 8.611883 -1.3378869 -3.500371 -1.8353862 -12.470643 2.028128 19.983675 -0.56454444 0.90127164 -11.776996 13.545524 2.5690663 20.38932 2.6542165 18.309002 -6.502091 8.598808 -17.048296 -0.08848228 9.922701 6.4035335 9.074523

4-O-dimethylallyl-L-tyrosine is an L-tyrosine derivative in which the phenolic hydrogen is replaced by a dimethylallyl group. It is a tautomer of a 4-O-dimethylallyl-L-tyrosine zwitterion.

-1.0454077 3.3507068 -2.125918 -4.6150713 -0.31350023 -4.8243527 -3.2894635 3.0985453 -3.4056973 2.4346137 5.2575464 -5.861586 1.960071 3.6398692 1.7426147 -2.3495777 0.29978392 -0.048068896 -9.146859 1.3795648 -3.0028603 -3.5619292 -2.0827084 -6.5396194 -0.9564228 -0.75116944 0.15197265 6.5881314 -3.184064 -3.8861396 -0.17818539 -0.7868608 2.5434394 1.3732291 1.8178905 3.6526856 0.53607273 2.8160183 0.91460323 1.0711136 -0.7165772 1.9438223 0.27967831 -4.3692427 -3.648453 -1.244603 2.889148 -0.7417785 -1.4186461 3.9132874 5.2015486 -0.09751265 1.8985507 3.9111521 1.5045286 -0.84822345 -1.6634139 -2.8643968 -2.4138527 -2.383846 -0.62341166 -1.7584081 0.99596524 4.8936462 -3.5520906 3.2430089 1.7924562 -1.6568358 1.3541815 2.4928036 1.9109228 3.2137856 -4.2940254 1.5859103 -2.4886422 -0.07967244 -4.0378656 3.2372115 2.5752006 2.6369965 -2.4310513 -2.1351418 -0.25363085 0.91600645 1.2002583 -1.6820662 0.7241101 -0.20594612 4.818427 -0.7190662 -1.4585727 -2.810383 1.0660815 1.6367636 0.5404197 0.76396316 2.1008275 -1.1375344 -3.0708022 -0.5869256 1.3089124 -1.0775875 -4.3208857 -3.356928 0.48240596 0.8369043 -0.096115634 -2.500467 0.89628774 2.2625887 -1.8740497 -3.1138325 -5.9526715 -1.4846325 1.8261985 -2.8257153 2.468401 2.7251298 2.0021174 5.034634 1.3179041 -0.029276192 -1.4011226 0.38533875 3.9284174 -6.4879403 5.254772 6.939896 -0.47526342 0.8120574 5.309121 0.9849358 -5.965339 3.4510813 5.593142 1.4168843 -2.5976622 -0.3043852 7.2198496 2.550778 -2.5100863 -0.32183778 -0.39206326 4.0977664 8.203424 -10.384685 -1.3192854 2.3112943 -5.854109 2.554642 3.3259683 -2.408383 -8.456169 2.3826826 0.74393356 0.8399748 4.8162255 4.313473 4.6489096 -4.44461 -4.9735093 0.22953586 -2.0674849 -4.6483393 3.0120237 -3.2757905 7.3320155 4.5124264 -3.2569408 -0.9287262 1.0059671 3.299191 2.8864448 -0.20842008 -0.5120209 -3.0676966 8.021147 2.6768122 -5.8348446 -3.8963382 4.383745 -1.0819789 -6.65407 -1.0406096 5.145175 2.3255463 -4.3462057 0.4902739 0.086385414 0.44022468 4.891938 2.6812637 2.1820965 -3.4051085 -1.8821898 0.12134991 2.2185333 0.9477839 0.57498914 -0.18726683 -2.033094 -4.1771345 0.752203 2.104823 0.5580531 -0.023923319 1.0777508 -2.1285098 3.7929964 1.8221519 -2.1129487 3.4965417 1.016457 -0.88151616 3.7972746 1.8916615 -1.8370379 1.3584659 2.9949775 -1.3000656 0.80667686 -0.9865724 -6.0226793 0.9035864 -7.8235536 2.2208726 0.75051343 0.2261641 -1.7820312 0.865657 0.70379853 6.6363044 -1.5899026 -4.210751 -0.19909924 0.93628585 0.53366756 -1.202762 -1.3800175 -2.5171812 0.92833775 -0.25278476 0.07812747 -1.2091675 -0.5340064 -1.7558761 0.9168763 -0.4484682 -3.5711267 2.898757 1.4080426 3.6243193 1.3792491 0.59049535 -3.327284 -0.5677519 3.403414 -4.9077044 0.45723996 -2.5071824 -1.4551144 -4.894577 -2.8278797 0.6830164 -2.3786805 1.401887 1.6004839 2.3155196 2.2181327 0.5326463 -1.062778 -1.3108505 1.5973183 4.968568 6.9377365 -1.2691716 0.36996663 2.4223588 0.6964056 -0.078332536 -7.106595 -2.6220121 -4.2112703 3.2029023 4.5457187 -2.4192395 2.608887 0.23355755 5.733502 0.9024319 5.339998 0.33613217 5.668411 -1.4619188 -0.009366915 -4.550013 0.45660138 1.20635 1.7136053 3.3866804

Cassaidine is a tricyclic diterpenoid that is is isolated from several plant species including Erythrophleum guineense and Erythrophleum ivorense. It is toxic with a digitalis like effect on the heart and a strong local anesthetic action. It has a role as a plant metabolite, a cardiotonic drug, a local anaesthetic, an antiseptic drug and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a tricyclic diterpenoid, a diol, an enoate ester and a tertiary amino compound. It derives from a hydride of a podocarpane.

3.8229997 5.5276337 -2.525787 -1.8211633 -3.1962366 -5.6750903 -3.8177705 0.07444326 0.68711317 8.391823 7.258068 -6.4742546 -2.2575297 10.6800995 3.8333766 0.5304395 12.275124 -2.6142416 -13.473952 6.1702194 -4.604026 -10.686902 -5.8098426 -3.9960485 -7.932443 3.9345315 0.8150511 14.167546 1.0254697 -8.44784 2.8084319 1.5469047 -2.7686365 8.807026 13.755207 -0.4887661 -2.730401 8.185866 -3.9890115 -1.5645453 -7.315603 3.0672097 8.78671 -4.596941 -2.834859 -2.1957343 1.4296551 -1.1483085 0.120278835 6.7244735 6.3013234 -6.9659624 6.6076937 -0.8929305 4.300723 5.5425572 -0.7186495 5.627989 -2.239099 -1.345005 2.1851676 -4.0332236 -1.6908337 13.180477 -5.1179976 -1.5489767 2.8727832 3.0971932 2.2718883 -5.9098673 -5.0733347 3.2518146 -9.451275 1.1089908 2.5817778 -4.945236 -5.2012305 10.232356 5.4397135 5.3426857 -4.943211 -2.0401435 -2.4387617 7.3638816 4.027977 -5.266815 4.327798 -2.658402 11.725149 -4.1201143 2.83517 -0.14138463 -2.823369 2.0089226 -2.8677535 2.782171 1.131788 1.5538021 -0.25797898 -3.428389 3.9331021 -9.345289 -6.344083 1.2000256 4.7772007 6.5614905 -5.1433997 -8.110715 -4.7708898 8.680835 -9.629605 3.4667015 0.28654134 -3.5464091 7.637304 -6.740084 -1.2627417 3.32868 4.4046116 8.12541 4.9955363 3.0153499 -3.6243744 -1.9457552 7.8507895 -16.02548 12.8724 5.07992 -4.9508743 9.729896 4.971757 -0.39066064 -12.251289 6.4415374 11.093039 4.839116 4.8265405 2.1254306 10.135406 8.16341 -7.8453107 1.8546482 0.14269292 3.388996 4.468255 -6.0198174 -5.7922363 7.791341 -7.010928 0.83058107 -1.295981 -1.9771264 -8.14841 3.7377605 2.7553782 -3.1241477 7.447524 4.36511 10.764087 -7.413677 -9.889797 2.4579551 -7.4780264 -2.3446927 -8.208985 -0.9802488 13.470343 7.7355146 -7.697568 -0.5608293 3.4533036 8.4444685 2.4332798 4.5872216 -2.5850558 -4.8587584 2.122294 8.727368 -5.4582844 1.9129353 -2.28916 3.5603113 -9.491176 -0.5589555 4.11965 -1.9979117 -4.4077306 1.0026724 0.77884024 1.8960886 8.439039 6.5246058 4.7133446 -3.3266292 4.86955 0.5603105 6.277404 -0.16386868 2.017885 6.406736 4.4256754 1.1569438 4.904426 6.7578974 4.1942577 2.0238824 3.1577435 0.22306499 0.72187763 5.009244 -0.14950548 0.21110399 -2.0815482 -7.1656423 3.1076899 4.537355 0.47818515 -1.2137237 0.87949884 1.0232929 3.250438 -4.603258 -4.9181204 2.0638828 -2.227867 -7.4247174 -4.391504 2.0912638 0.6209227 4.209336 3.1930153 2.1233618 1.948662 -1.7542957 0.0240625 3.960325 4.0065503 -1.1968352 -4.4418745 -7.850543 -4.9906855 -0.1223014 -3.626229 1.983955 -4.752091 -0.35012686 -0.037208647 4.677453 -3.1863244 -4.0740623 4.4169607 1.102205 -2.4310966 3.7729013 1.1966351 6.4422874 6.329791 -6.9534836 0.37067384 0.41042838 -5.9067 0.6326523 -5.047195 -1.910791 -3.3053625 -2.0701892 3.5880547 -0.93554986 6.1832023 0.085692525 -1.953682 -3.3096628 -0.067446336 7.061511 8.862106 0.4316538 -3.8324451 -1.1900218 -0.9989566 -6.241149 -10.695981 -3.579286 -0.3638945 1.4869921 -0.47838557 -5.1487274 -6.498535 -3.0919394 9.261311 4.977726 2.6586173 -3.5820918 13.466518 1.7595615 -1.6144665 -14.027349 3.3301814 -0.7134055 3.863349 5.42052

Sulfoacetic acid is a carboxyalkanesulfonic acid that is the C-sulfo derivative of acetic acid. It has a role as an Escherichia coli metabolite. It derives from an acetic acid. It is a conjugate acid of a sulfonatoacetate.

-1.1970593 0.74745166 -1.0937577 -0.45964664 -0.033506766 -4.099846 -0.12907112 1.3299848 -0.2645128 1.4029619 1.8612086 -2.7032633 -1.2737677 0.5017024 1.3246188 -2.2464654 -0.012161411 -0.8269337 -4.0582 2.6187954 -2.9044776 -1.9380052 -0.59639096 -2.115734 -0.08878638 -0.13915074 0.27197313 1.3638825 -2.8749528 -1.8147539 -1.8321035 -0.2524466 -0.0006262027 3.686461 0.5252627 2.6385643 -1.0943824 3.2738628 -0.38308194 0.9749187 -1.4796939 0.52755713 1.2419423 1.3105567 -3.038025 0.7471155 1.7060118 -0.66828024 -1.2663519 2.801789 0.69080395 1.7936327 2.1178784 2.1914477 -0.15771833 1.904994 -1.3879126 0.8027476 -0.6012182 -1.7760046 1.2976636 -1.1246405 0.86422086 0.9798078 -3.1232545 0.68071514 0.95780224 0.49107468 0.8915728 0.62572134 1.8430897 0.08732926 -0.74633807 -0.08467605 -0.94877994 -2.4862695 -2.1379488 2.228348 2.0220041 2.888812 0.4812313 -2.0156832 -1.0043222 1.8084391 0.5989713 -1.1138674 -2.2902794 1.9895127 1.9382197 0.037073016 -0.3091743 -0.09656373 -1.2588444 1.8354819 0.124558344 0.6533422 2.2764304 -1.7541904 -0.82018876 0.78182465 -1.7652394 0.1768553 -2.8789499 0.27729213 -0.3586099 -0.027218863 -2.2947693 -0.6207562 0.21884474 1.1205455 -4.09393 0.07026925 -0.2107752 -1.482217 0.14116424 -0.009404549 1.123668 1.90625 -1.4358885 3.9001026 1.7932897 0.37577695 -2.4823084 -2.76713 1.2089016 -0.8733587 3.0767977 0.29431555 -0.6656574 1.1390826 2.1329944 -0.63132966 -0.84401274 1.918747 1.3701956 -0.26908964 2.0804393 -0.5208858 3.3625686 0.961272 -2.3900175 -0.13920468 0.13151808 0.39784425 4.2721286 -1.8186172 -2.745072 2.2931004 -0.58741117 0.19286737 2.167829 -2.3248768 0.17276895 -0.9525954 -0.23653588 0.76457673 2.6413383 0.41090554 2.477693 -0.011374317 -2.2153997 0.10735454 -2.4317565 0.6850134 0.18637638 -1.8124958 3.510173 0.78788084 -2.4241354 -0.19053054 1.9232366 1.1457273 2.2992473 0.38872856 -0.3995105 0.8384058 4.258601 3.4008698 -1.3231653 -1.2946228 0.41638893 1.6276441 -2.331417 1.0634924 1.560981 1.9709944 -0.5233435 0.49212104 1.020029 0.7900442 3.0910065 2.8523855 2.0924757 0.61396337 -0.48180172 -0.44072825 3.2237077 1.4894639 -0.009791076 -0.9932387 -2.6934853 -2.7948222 2.1661856 3.095704 -0.04826061 0.8396192 0.4535 0.83342415 1.1555688 2.7703347 -0.805672 0.93128145 -0.44211096 -0.42612296 2.534831 -0.09837375 -1.3515904 -1.603911 -0.08095947 -0.7335153 -1.9201744 0.82537985 -2.677645 2.1699526 -1.7030723 -1.9231985 -0.46750557 2.8765943 -0.1973904 0.9136623 0.39975438 2.3715124 -1.1661566 0.38803554 -0.18775351 0.7547083 2.2361872 0.38829738 -2.900315 -0.87463367 0.14460255 -0.33177328 -1.160172 0.55750406 -0.41728416 -0.8160516 2.2813904 -0.9510708 -1.9912019 -0.9643295 1.7354122 1.2812257 -0.19030064 0.43686348 -1.4106287 -0.8093159 1.7020875 -1.3773676 -0.24343807 -0.8726822 1.0527828 -2.2106035 0.71355295 0.6228028 -0.26022616 -1.4405993 1.3675323 0.28167436 0.83803034 0.5019803 -0.36911142 -0.2713547 0.98624897 3.03254 2.9213305 0.63335603 -0.81960905 -1.4971743 0.8819923 -1.6028678 -2.5992541 -0.5506205 0.51340735 0.8963436 3.7931697 -2.5495207 2.0636237 0.27397004 3.5364544 0.7906544 4.3369207 -2.90244 3.0473707 -1.3393878 -0.86598665 -2.1726232 -0.4394882 0.04090371 3.802122 1.7587931

Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino decasaccharide comprised of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl side-chain. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.

-12.463124 31.652515 16.239485 -5.507049 -1.3153303 -83.090004 9.3448 -1.229569 47.618763 18.794214 1.7841252 -20.576015 -37.60915 21.58774 19.765373 -10.58505 22.555132 -36.042866 -98.0794 48.567593 -24.96917 -67.23351 -48.60836 -22.813217 -35.59483 10.204626 15.141799 28.10083 5.7809567 -28.551224 11.49278 -12.741489 10.984306 38.55137 68.356346 3.7340133 -21.775 44.885845 8.881268 1.8475143 -45.452053 20.977825 -4.2676945 3.1094835 -15.086242 -0.308885 -4.261579 31.080082 -9.231616 86.49748 33.86116 -12.658207 42.283424 11.132173 63.18264 1.8238802 -13.275939 45.14142 -15.532337 -10.973181 22.469524 -32.007385 7.1596594 27.962652 -28.591692 -0.14417371 23.713425 15.340121 -1.201111 -29.918175 3.6686096 19.998764 -47.821648 16.55278 -0.9776571 -25.60622 -71.38904 45.997402 -0.9505033 12.45968 -43.480824 -32.36193 -22.72089 14.181149 26.190752 -14.256676 36.979824 13.1286 37.50038 -12.273237 -5.3421407 -0.95255435 -1.0983402 19.461586 -9.091996 -14.157374 37.559658 9.824777 -3.330632 -16.388876 42.74379 -4.326503 -59.172222 -6.203739 35.40325 14.240521 -10.033393 5.3644886 6.535206 25.809624 -31.467524 22.7814 11.663688 -6.9459443 62.082977 -39.46382 -19.015612 24.69557 43.56178 34.46977 36.278656 15.194146 -48.24885 -15.715854 31.749422 -80.19996 68.57807 38.62878 -50.36547 35.500816 1.1475296 22.058737 -58.59568 70.97895 89.952995 15.541963 18.409075 -13.744894 72.942986 56.881752 -32.852005 -2.7460084 13.33403 22.070656 92.43633 -40.21439 -31.45687 69.725266 -50.574303 8.153327 31.733688 19.891014 -43.956547 18.181551 4.65542 23.484558 78.01651 44.994583 83.9523 -18.956888 -79.058044 0.6664075 -39.724136 -3.3926802 23.381428 -12.696781 115.895546 32.314846 -49.48381 1.5248053 32.738758 46.427944 37.587685 -10.607239 -15.010308 2.12422 63.50662 59.38659 -15.852464 -11.378874 -42.80059 7.3192573 -43.41925 5.737173 7.0262666 -11.507722 9.293415 -30.82769 17.44458 -2.108039 31.139751 23.746588 12.948922 24.677963 5.307309 31.07997 12.260983 5.577969 10.777754 9.325197 0.47424725 -5.3632116 23.700098 56.42323 22.779129 -5.2944055 -5.5643435 0.62030166 -1.0841317 32.94891 11.879255 -11.658316 -30.291464 -14.988675 -18.183157 36.033447 -12.913588 -2.1822278 23.691818 -22.062128 -7.3711715 1.2842902 -6.878599 42.340546 -22.942165 -37.40936 -40.54939 18.787638 14.071364 25.474583 0.12011656 11.711586 8.497565 3.0503953 -5.575421 5.304202 43.19906 -2.472301 -60.83889 -29.88493 -9.474532 -3.048356 -1.491101 -12.648232 35.76621 7.17153 5.0737042 -29.109732 -13.904664 -6.8652716 17.988344 14.891505 -24.992487 24.800444 23.981443 33.05823 2.6156166 -59.62005 -25.330296 14.840457 -27.62359 -29.324697 10.4888525 -6.3109083 9.148877 -17.062483 29.72537 24.726196 44.92909 -13.756864 5.5989327 4.035084 4.2722187 5.7564225 64.45945 58.651474 -9.580437 -28.897476 30.05084 27.688469 -0.7957782 -8.314967 11.356845 3.0019426 42.452705 -37.702496 -24.792141 -13.589707 50.9315 12.302376 27.449892 -30.395037 76.08851 -9.954159 16.893051 -67.921936 -13.199568 -16.241009 37.39592 19.327065

(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid is a C80 alpha-mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate.

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Hyodeoxycholic acid is a member of the class of 5beta-cholanic acids that is (5beta)-cholan-24-oic acid substituted by alpha-hydroxy groups at positions 3 and 6. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a member of 5beta-cholanic acids, a 6alpha,20xi-murideoxycholic acid and a C24-steroid. It derives from a cholic acid. It is a conjugate acid of a hyodeoxycholate.

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Erucifoline N-oxide is a pyrrolizine alkaloid that is erucifoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a primary alcohol, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from an erucifoline.

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Pradimicin C is a member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is an aromatic ether, a disaccharide derivative, a polyphenol, a secondary alcohol, a polyketide, a pradimicin and a L-alanine derivative. It derives from a D-alanine.

-3.0608182 12.065445 -5.38302 -5.9612184 -3.1273425 -22.979532 -4.4166107 1.7083216 9.923268 2.6876435 10.730728 -17.086763 -6.8472853 23.502024 11.377744 0.73202026 13.505973 -3.8717346 -36.27828 15.799848 -8.526247 -22.493162 -5.107532 -11.538409 -6.472236 2.1463678 1.0326813 20.234144 -1.7161433 -9.690629 4.1499457 -2.4777281 8.436216 17.528414 16.484297 6.9031944 -5.116074 11.06802 0.531845 -1.5427126 -10.86748 5.114022 -2.951956 -11.949633 0.87970424 -6.293654 10.418823 -2.9614854 1.8157912 25.24974 13.925119 -4.6176653 11.387671 7.9340086 11.341518 6.011317 -11.5908165 3.372771 -7.2652116 -3.8715577 -2.681078 -8.835375 -3.1731336 10.133133 -9.759628 -2.7231338 7.8803024 13.392911 -3.85215 2.0884163 5.857923 3.8173444 -12.675622 1.4764771 -3.54387 -12.562201 -26.218393 23.418816 16.045654 19.236433 -10.369027 -12.593306 -3.7950397 6.212902 5.2320595 -6.288803 2.2460403 -4.8362117 20.626669 -8.57208 -4.807326 -6.3344636 -4.3412232 4.266142 -1.7528968 1.8173857 9.791056 2.9379094 -5.71523 -2.8686957 9.553513 -14.88193 -22.988724 -3.4076345 18.013285 2.0829556 -4.240854 -6.678939 0.39538676 4.2492495 -12.381263 -1.263548 -1.1663527 -1.9416349 21.51565 -12.846923 0.33599347 3.3783238 11.923135 15.92163 14.313878 1.7948499 -16.02351 -7.2841935 17.006077 -25.133614 25.541742 13.276697 -18.443714 8.72476 6.5477576 4.2988005 -24.83391 13.184692 32.52978 12.163178 3.0052326 -6.419268 18.714994 24.153376 -11.940496 -4.5714407 -5.0532346 7.8767247 26.846941 -14.9155245 -11.965398 13.029081 -20.184135 3.8802474 18.014917 -1.1138932 -28.792349 8.072173 -3.712615 6.579973 26.048185 8.352385 10.534533 -15.796466 -19.75835 2.4066288 -10.246516 -3.1315491 12.18205 -10.369598 37.09064 14.546583 -13.433636 -9.970678 3.7226393 10.741016 13.761081 -5.085356 -2.530923 -3.6283104 15.087902 13.076693 -7.5364532 2.6929862 -2.0679693 -1.8034399 -19.667849 -5.453782 5.67137 -6.714471 -7.3701453 1.18216 3.812051 1.8562537 8.814385 6.3642516 5.389555 3.8187277 -9.599513 1.573246 6.270686 -4.828682 1.7996036 0.31280518 2.2253346 -12.674106 7.749298 15.929676 2.8168094 1.0807825 -2.460304 -2.5558357 7.3848906 8.339651 1.0493648 9.142898 -5.598337 -3.0621908 1.8960472 8.539889 -1.3447224 6.667944 2.9578402 -7.5924296 1.9889681 -12.479461 -8.065491 8.17865 -12.648428 -10.859443 0.55265075 -3.1064098 5.2652583 -5.377159 9.356109 16.4684 4.3497934 -3.1568656 -5.991933 2.4814925 5.387327 -0.2089014 -7.4470363 -8.819597 -3.591545 -10.992363 -10.465099 0.2711525 8.019143 -4.4034495 7.00184 -4.8999424 -4.714499 -4.0189066 6.900161 11.856989 0.040298015 8.314393 -0.54765284 4.9103665 7.106689 -18.716118 0.86387676 -2.6093948 -5.8673997 -14.354914 -7.380598 3.2683198 -6.975676 -0.85553145 8.581655 6.4327435 8.247273 4.2297335 5.551421 -4.449561 2.094037 16.70626 25.066599 3.772255 6.012891 2.0024898 6.2720785 1.8619125 -16.895906 -13.722578 -5.500255 13.193105 17.68642 -16.854057 -1.6773031 -4.446748 19.590683 3.3349543 3.327757 -7.084135 25.301058 -6.5425653 3.5011225 -21.709864 3.9147816 -5.894562 8.549356 11.488206

Salicyluric beta-D-glucuronide(1-) is a carbohydrate acid derivative anion that is the conjugate base of salicyluric beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a salicyluric beta-D-glucuronide.

-0.5621031 6.640288 1.2490643 -4.4192033 -0.8008914 -13.941058 -1.7313367 3.2050602 2.6193738 2.7979736 2.3083377 -4.0972695 -2.588902 2.1567655 3.0003252 -3.1901636 3.3399956 -1.6738281 -13.041676 7.066492 -5.8284073 -8.657871 -4.2361684 -7.531342 -3.3986278 0.90408885 3.0503426 5.414824 -0.9739461 -5.1897273 -1.2602822 -2.9860983 2.5620346 6.730876 7.4275627 3.493408 0.93344045 6.259867 1.714324 4.180009 -7.6628413 2.8475008 0.46789843 -1.2330359 -4.0949407 -0.6713201 2.9251573 0.9518421 -2.4575517 10.833403 8.490772 -0.10120426 4.941664 2.892654 6.209283 -0.13969432 -2.1251855 0.7191324 -3.9239428 -0.061387036 1.3826705 -3.365724 0.4922591 2.7802925 -4.4458103 2.4932485 2.3923976 2.2545338 -0.33498266 -1.120815 1.7206728 4.6713414 -6.8235784 2.259068 -2.4833965 -4.3207912 -10.927263 6.2291174 2.0860636 5.632895 -4.4808764 -7.658025 -2.607447 2.483531 2.2214508 -3.4627824 2.1876638 1.4304017 5.542618 -1.6991379 -0.90359175 -3.0312417 -1.1685896 4.455587 -1.0111154 -1.5196298 5.2660084 -0.14996886 -3.5937786 -2.7006474 3.6357527 -2.8857899 -9.021572 -2.5412226 4.677832 1.4757723 -1.9726565 -3.9828455 0.9885099 1.927844 -4.9048166 -0.5223683 -0.6202501 -0.78611434 8.889013 -5.5182934 0.8491542 3.1774142 4.559992 6.1774726 5.8283405 -1.3079779 -6.5659156 -3.9213793 5.649794 -11.354588 9.9011135 7.229492 -5.299044 4.5053954 4.144885 1.6462301 -8.8655615 7.6116962 12.919558 4.007682 1.0521859 -4.2710385 9.257333 7.945617 -3.0542004 -2.0167859 0.7020962 4.605166 14.310536 -8.409827 -3.1576877 7.032452 -7.536587 1.5476254 8.359569 -0.97758555 -8.767798 1.4479129 -0.64904493 2.740933 10.599015 3.0980396 7.873694 -6.3893566 -11.522114 0.76475275 -4.1187677 -2.7415662 4.5077806 -5.230437 18.13856 5.995203 -8.211206 -1.8636166 1.9990537 4.1438923 6.2469144 0.427198 1.1219862 -1.019504 7.6137495 6.979625 -4.765003 -1.8469139 2.4261186 -0.6489761 -9.200884 0.4616524 2.1952446 -1.8064516 -3.0563362 -1.6138425 0.41875947 1.6380082 7.3061967 3.2046974 1.8912222 1.7756387 -4.699413 1.5251702 5.22621 1.6146377 -0.20661637 -0.4624412 -2.601139 -5.3501678 3.6764512 9.159791 0.5777048 -0.4564606 2.1409957 1.7577085 4.5137835 6.81901 0.15085247 1.8168203 -2.4786587 -1.9742101 2.2919114 3.22786 -4.9473433 -0.3405209 2.5387506 -2.9222412 0.51074255 -2.2473664 -5.157775 3.5929642 -6.0533614 -3.3332171 -0.50222003 1.6385806 0.21693023 -0.10437776 1.5078428 5.937152 -0.7698422 -0.78688747 -0.915759 2.0656211 4.436336 -0.6998277 -4.1702843 -2.3574975 -0.073403284 -2.4956045 -4.1316943 -0.092401266 3.5101707 -2.3062205 2.0704372 -1.5666254 -3.8685145 0.7372041 5.629812 4.6807384 -2.4093857 2.258683 -0.3342343 4.2885485 3.4724991 -9.126498 -0.40436074 -1.1495352 -2.1960232 -5.1890073 -0.7420398 0.53715897 -2.59732 -1.7640948 1.8774915 3.4499824 5.808414 0.7581063 0.99109405 0.20903622 3.9433722 7.542202 10.22422 2.3359485 0.81562465 -1.0849477 1.3157995 1.9395738 -4.765953 -4.1802535 -1.5952933 1.9481385 6.288214 -4.4972563 0.5454509 -3.2797568 7.146425 0.35761282 6.7949104 -2.61093 10.252725 -1.7244039 1.3381028 -9.726801 1.2192503 -2.8491366 5.9363213 4.342604

Phenylephrine(1+) is an organic cation obtained by protonation of the secondary amino function of phenylephrine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a phenylephrine.

-1.8262134 2.6141949 0.21416046 -2.1155045 0.12923583 -3.4515922 -3.9829483 1.2891662 -3.0790896 1.3849767 4.185917 -3.621139 1.0395081 3.7471895 3.1215475 0.568011 0.011202605 0.19353771 -5.476269 2.3706636 -3.1857107 -3.2267478 -1.0432551 -3.779093 -0.57835364 1.276099 -0.56710786 3.917373 -1.6783272 -2.1922383 0.4909203 -2.8972387 0.66205424 1.2602471 0.4526165 2.7526298 1.1760435 1.503797 -1.7464142 0.062594675 -2.7657695 -0.9456373 0.3228473 -2.0428877 0.032707788 -1.291475 4.369166 -1.3189012 -0.030584738 4.189187 3.7577486 0.49531683 1.9921575 0.10592395 -0.00063702464 0.16856655 -1.2179289 -0.11690433 -1.3114254 -0.14186302 -2.3290582 -1.912843 1.0780089 1.9964222 1.2038991 0.107782975 0.048769638 -1.7559206 -1.303715 2.3014352 1.0348432 2.514996 -0.9227115 1.0733501 -1.9204692 -0.7437961 -1.8049207 3.2544656 2.9939578 4.0300927 0.31262875 -0.5171033 1.1395175 -0.22714294 -0.574497 -2.8003588 2.274842 -1.3099798 5.959372 0.7729763 -0.72375774 -4.501858 -0.09158778 0.16929306 1.1551129 2.3788486 -0.5781627 0.98959935 -3.4845514 0.29777873 1.4189723 -2.437811 -3.946871 -2.6620793 1.9250069 0.29233325 -1.5150923 -0.2678738 1.0801855 -0.30113545 -1.3097112 -4.1881776 -2.3148324 0.0785438 4.1923695 -1.8796254 1.2954159 0.021336073 0.26757783 2.3301804 1.1157057 0.37510636 -3.1165404 -0.2827966 3.4517496 -3.913805 1.9830593 3.8201983 -0.8443445 0.08518059 2.7674491 0.4756873 -4.207151 -0.05403365 2.947377 1.4605556 -1.8178753 -2.0916579 2.536779 0.2787324 -3.1031353 -0.09580842 -0.32954782 2.2292566 5.1330957 -5.5149426 0.34867188 0.27185944 -3.8859882 1.8317991 3.4429712 -2.404491 -7.8948765 1.6632843 -0.0706475 1.1415375 3.2791083 0.81236434 -0.030768558 -3.0281954 -0.16423082 0.1121793 -0.88717455 -3.0874858 3.2223911 -0.20534039 4.7511916 1.957136 -0.0757667 -2.075909 -0.91231734 1.0338293 2.514607 -1.0795283 0.48417014 -1.5386583 3.0492353 1.1475208 -4.310155 -2.5073862 2.7303526 -0.6640063 -3.5165975 -0.88302857 2.3855624 -0.14094219 -2.954082 1.5699728 0.37863934 1.7683024 2.4699824 1.1764601 -1.0823817 -0.5521122 -2.6582975 -0.37349832 2.0165918 -0.15901223 0.06415154 -0.5232084 0.8071075 -3.8937056 3.0539026 1.7276278 -0.04899119 -1.6635456 -1.0450782 -0.34599975 2.7279673 1.5303637 0.6233971 2.4856434 0.2076557 -0.21650064 0.68576574 0.8700465 -2.064925 2.77298 0.68143576 -2.3151655 2.156516 -3.6904335 -2.4400246 -0.7993172 -5.3243227 -0.3420072 2.4327867 -0.29149768 -0.75142944 0.2965003 1.162723 4.5963435 1.5229231 -1.0739571 0.57828784 -1.4784702 -0.7576997 0.923087 0.17681284 -0.51644456 0.26946843 -1.3720442 -0.17311755 -0.71328926 2.2589428 -0.9540775 -0.8673557 0.0687155 -2.8434856 2.044447 0.91204834 4.7974987 2.5909383 1.6770074 -2.560368 -1.5947075 1.7349626 -3.0756805 0.3481619 -1.1916564 0.3671551 -0.7628689 -2.3348691 -0.383012 -2.796581 0.20122004 0.38796943 0.22232792 2.3123682 1.846881 1.8468806 -2.3659098 -2.0416012 3.9830472 6.494178 -2.3081815 1.8265439 2.0065396 0.026193421 -0.1836292 -3.7685902 -4.1835036 -3.6916373 3.4993992 5.2178516 -2.0576525 0.89456266 0.8223459 3.7553322 0.6923301 1.7774044 0.8279175 3.7757323 -4.172142 -0.2592917 -3.9580984 -0.24364932 -0.23674114 1.852668 1.1044652

Fatsicarpain A is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by hydroxy groups at positions 3 and 23 and a carboxy group at position 28 (the 3alpha stereoisomer). Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.

7.6950107 5.9338155 -0.38325638 -3.569462 -6.878239 -3.9541004 -5.759453 -2.1153216 3.1065252 11.146071 12.476697 -10.19319 -3.0540473 14.787502 5.583488 -0.75976944 17.72973 -2.8274374 -11.598546 5.5440383 -3.7711077 -15.82835 -9.521969 2.278585 -9.598456 3.207028 -1.5603321 17.731794 -1.4221973 -10.333187 2.689809 1.8969157 -2.3259706 7.5045266 13.336327 0.40167195 -2.0923338 7.9159746 -5.2169023 0.0385924 -8.146179 4.8466024 19.972664 -7.924144 -3.1432774 -0.79980534 1.2989997 -1.1566601 -4.3651958 4.7400203 8.260317 -8.031492 4.8792987 1.4255048 1.031818 14.014082 -0.85616904 11.224239 -1.2264563 -1.5397053 11.35795 -10.814321 -4.19701 17.217886 -5.5435486 -4.6587563 2.9457095 5.398066 1.4306347 -4.676461 -7.2924447 0.726588 -10.873529 -2.9887497 6.8069444 -5.2326646 3.0150638 14.578431 4.703221 6.732042 -3.291361 -2.9179177 -2.0792017 10.477274 3.8517463 -6.9568386 3.9767578 -6.047017 14.539008 -3.6547456 7.3309064 -2.7418947 -6.0047297 2.5996964 -0.14606602 8.552426 -1.3579179 5.2254434 -10.119375 -3.3573887 1.9988656 -14.304161 -7.7911677 1.5981703 6.3923836 7.846061 -7.9383397 -12.112456 -4.608887 11.692721 -9.799394 7.4893956 3.6461642 -2.8034775 11.149148 -6.134816 0.036240608 -4.0171585 5.8814626 11.767707 3.594159 5.7005243 -6.0109005 -2.744717 12.403413 -14.088833 11.3320465 3.4892907 -3.2221954 10.518122 -0.02086767 2.6087265 -13.7806425 1.8532072 12.394284 7.2701955 4.214008 4.306554 15.036125 9.593288 -9.312514 0.7219247 2.2053454 5.4103556 2.3192453 -11.22189 -11.664288 5.7986193 -3.9906263 -0.6050333 -7.117958 -3.7156687 -9.897984 4.262388 6.757851 -0.9766735 5.944477 7.19153 10.534929 -5.144821 -3.8608942 2.5317879 -7.841228 -4.5826273 -14.496727 1.4153612 14.012452 3.1151533 -7.9685473 -4.2236385 3.4078646 8.954014 0.19094943 0.5229555 -3.6136994 -4.2702975 -0.25268525 8.491921 -4.561611 2.7528486 -6.2657204 4.8709183 -11.550741 -0.14211193 8.305377 1.0176742 -10.325857 4.925733 1.3760235 1.7159989 12.056042 7.0678825 5.171018 -9.699975 5.81318 0.62374604 12.669035 -1.8073865 3.1055906 3.5626366 2.8802226 3.6373227 6.4038644 11.653326 4.2420077 4.8701425 9.520609 -2.0361755 4.5240498 8.107961 0.1912971 0.7012643 -8.392056 -10.14126 6.0769906 -0.19490579 -1.084768 -3.4274843 4.0584908 4.4504824 7.272427 -7.0943265 -7.566541 -0.930353 -0.954352 -11.982416 -2.353302 3.3777685 3.104677 8.455877 -0.3144924 3.2654524 4.531425 -6.6223974 2.21822 4.5347853 4.701305 -0.56896716 -5.9223166 -15.594264 -6.2777147 0.8046952 -9.0701275 3.6174674 -9.129838 -4.655722 -1.9353077 8.492612 -6.581845 -7.2236385 1.9323225 2.7136405 -3.652207 1.0541307 1.7305586 10.316263 6.3333273 -4.5131674 3.5641282 -1.9112335 -11.380113 0.8765063 -7.564383 1.6234559 -5.1639786 -7.2623925 3.8652995 -2.432668 5.863599 -5.12967 1.1268603 0.0005247742 -5.5342655 14.722799 9.501723 0.069102556 -3.5102627 4.30651 -4.2189765 -7.4440274 -13.996435 -4.4621496 -0.91684973 1.0893583 0.25471887 -6.9835424 -14.638305 1.5055046 12.895064 5.974892 7.556017 -2.8024676 17.901459 5.5188756 -6.825475 -17.328539 2.002965 -4.4172854 4.5625987 9.345626

(2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oate is a steroid acid anion that is the conjugate base of (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. A meta-cleavage metabolite in the estrogen degradation pathway. It has a role as a bacterial metabolite. It is a conjugate base of a (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid.

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TETA is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 8 and 11 of a fouteen-membered ring are each substituted with a carboxymethyl group. It has a role as a chelator. It derives from a hydride of a 1,4,8,11-tetraazacyclotetradecane.

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Rostratin A is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a lactam, a tetrol, an organic disulfide, a bridged compound and a secondary alcohol.

5.238375 6.4680896 -2.6866794 -1.2406764 -5.072249 -6.370954 -2.878826 -1.2662331 5.7455287 5.9247537 2.0023413 -3.408894 -4.815353 10.997711 -0.8773033 4.553585 10.164593 -1.7505059 -11.454313 8.885863 -4.5495534 -9.803024 -9.260306 -0.70349604 -7.157531 1.4287765 1.9833074 9.782204 1.5302311 -4.161177 1.9667399 0.14853676 1.2323608 7.7219296 11.266396 -1.255677 -3.2221007 4.2684264 -6.692676 -1.0821731 -8.821163 4.729102 9.924491 3.9571898 -1.3890164 0.86520797 4.2822504 -0.7021293 -3.9951046 2.987225 5.729975 -4.8975964 5.158908 0.0045024157 0.49238092 5.0373507 0.014278732 7.173499 -3.8894415 -2.175937 6.7235923 -4.449162 -1.7192025 11.647205 -5.445138 -5.3061814 2.0794854 5.441226 -0.88406557 -5.8871226 -4.4058294 3.6648517 -4.3222294 -1.2447605 5.1745143 -7.7303233 -5.803922 10.622257 7.235359 5.437969 -3.0476918 -7.242675 -0.40761328 7.654481 2.1277242 -5.7708483 6.9608026 -1.6609108 11.561783 -5.8967013 1.7918808 -2.7084315 -2.747767 2.6304586 -5.986934 6.5556073 1.6500632 -1.2109958 -4.174304 -3.4586477 3.1132503 -6.8904343 -11.262348 0.070322245 11.922754 3.2952175 -5.5430765 -4.988994 -6.2902083 9.27542 -6.359619 0.04332416 6.385448 -1.4590871 11.784013 -8.158455 -0.734888 2.2468078 6.0602164 5.873871 1.9163132 -0.6024014 -7.736238 -2.2058969 8.460763 -11.252095 9.366564 5.6696 -5.877426 8.836012 1.5950248 2.3887398 -14.630399 6.225828 15.558484 0.9797904 9.140404 0.60437185 6.8664103 10.522274 -4.27942 1.3507328 1.3915923 2.714516 7.610552 -0.9641304 -8.689397 12.175246 -4.8574758 1.3955814 2.397673 2.2402458 -6.82558 0.4406451 2.768529 -1.3720268 11.231991 5.3635488 7.3805666 -6.657884 -10.287094 -1.4377271 -12.541492 0.4461941 -8.9834385 -6.4489517 17.36681 3.910449 -7.639316 -4.9264364 -0.33772406 2.8464086 8.283868 -1.4211506 -1.2562623 -1.4160117 4.8776793 9.474407 -2.6132882 6.854644 -2.3209443 3.7631009 -8.404226 -0.04791096 5.1879835 -2.4402993 1.7944055 -1.5153602 1.0783086 -0.69234735 10.691187 5.182829 5.521365 -4.315979 1.4236206 5.6885285 4.9961734 1.4258294 0.5725043 3.8670335 6.704007 -1.3349015 4.6660604 6.041359 7.934994 6.112829 3.647564 -4.02426 1.8987654 6.432844 5.721883 0.44496268 -4.1410027 0.75798595 2.5688112 5.6923637 0.25870568 -3.6536245 -4.6999764 -2.0612478 4.279092 -9.100538 -1.4864331 1.3769715 -2.288426 -8.039453 -2.5985684 -0.759001 -0.09980959 -0.10800943 2.5223768 -0.6191993 5.205784 2.8027472 -1.2384996 1.7981038 1.8100448 2.3409712 -1.6310648 -6.940076 -4.5635977 -6.6094584 -5.6536255 4.590651 -0.5328579 -1.0521202 1.1695118 4.2815123 -2.708606 -4.2087445 6.229883 2.5990865 -3.474352 3.9811175 -0.0018262714 7.214274 4.1556935 -5.8760843 -1.8832868 0.097831994 -6.3157144 -2.2363603 -4.772946 1.3827765 -4.577782 -5.3710985 2.6173549 -0.6152521 6.444872 1.7379878 0.887239 0.50117534 -4.2830143 4.3589315 11.664504 0.6876137 -0.10710004 -4.3709574 -3.961089 -4.637478 -5.48226 -6.4635 -1.946118 2.5031574 1.2294526 -10.257688 -8.748477 -1.5934289 7.380363 3.0023632 1.4712555 -8.735869 17.89392 -0.8063171 -1.1223891 -14.541068 1.3064998 -2.3479798 4.50709 5.528815

3,4-dimethylaniline is a primary arylamine that is aniline in which the hydrogens at the 3- and 4-positions are replaced by methyl groups. A low-melting, crystalline solid, it is used in the production of vitamin B2, dyes, pesticides and other chemicals. It is a dimethylaniline and a primary arylamine.

1.2259643 2.9588118 -2.5848842 -2.002935 0.64282703 -1.7258838 -3.5585203 2.1369257 -0.4348784 1.587738 3.2352512 -4.4956665 0.9494399 5.558247 1.498674 -1.6206743 2.3521366 -1.2441666 -5.624508 1.5675678 -0.8145009 -1.749432 -0.14864701 -1.1916318 0.71723926 0.07711828 -0.6879076 3.2166097 -0.93998885 -3.316576 0.42065474 0.5051548 1.6361259 3.1252234 0.3084733 3.0564857 0.1395508 1.8189248 -0.103550136 -0.8014351 -0.0024638474 2.3041534 2.067221 -3.330502 -1.3872012 -0.24950978 3.4561596 -1.4627235 0.95999694 2.1545029 2.0019436 -1.3080655 0.66309917 1.4419553 -1.1832588 -0.5075681 -1.097276 -3.6388838 -1.6279116 -0.5721116 -0.18545231 0.091399565 0.1498711 -0.7168007 -2.2086754 0.4596702 -0.5343698 2.353737 -0.9302349 1.1520888 1.16203 0.9086367 -1.4349966 -1.4733632 -0.57706416 -0.36284158 -2.2533715 1.931724 4.413483 3.344483 1.2735144 -1.5201185 1.0488681 0.8198721 -1.0392947 -0.30232388 0.42642254 -0.5651646 2.4416237 -2.3195286 -1.7590816 -1.3970885 -0.14349397 0.3540119 0.45511708 1.3594333 0.93141824 0.8947212 -2.5180578 0.27300537 -1.933603 -3.7212112 -2.2828689 0.3103752 2.088706 0.24336103 0.81152076 -3.309111 1.8734542 0.24931842 -2.4456668 -0.60500157 -1.3094828 -1.8184084 3.6524248 -1.1397074 3.2358818 0.39398962 -0.18667477 2.2873666 1.1215105 -0.36290318 -2.294449 -1.4768931 2.603702 -3.1252487 2.8176775 0.9825872 -0.024827 1.685352 2.3673816 1.1782413 -3.2501028 0.3496542 2.618494 0.9336155 0.18636726 0.08388078 1.941864 3.8485122 -0.47044978 -1.0545075 -1.9396434 0.68214655 4.7353373 -3.1410303 -1.0793442 2.1498854 -3.2701812 0.73281294 3.0732524 -1.7070627 -5.918743 0.31340367 -1.3803263 0.27464026 1.6380639 1.0557506 -0.3120396 -3.844863 0.12500513 -1.274738 -2.9151025 -1.1786172 2.8355641 -1.57656 3.4084573 3.1872282 -0.7129409 -0.8402426 -0.25260937 -0.5689085 3.4245448 -0.5640539 1.2352054 -1.5921233 2.9027314 1.4920776 -0.34882158 0.4302296 2.8095145 0.18231903 -1.5347989 -1.6715558 1.7270924 0.6844187 -3.1991482 0.8284842 -0.15432097 0.6540665 3.0257778 -0.48009664 -0.8262154 -0.9838686 -2.8207397 -1.1440247 -0.9105102 -1.7133956 -0.17412597 -0.9687184 -0.03012506 -3.500841 0.39533794 0.669389 0.15822694 0.83800596 -0.12102967 -2.2799642 3.6350675 1.4854398 -1.3160454 4.1300855 0.5913461 2.3049812 1.1181462 0.44991907 -0.20530039 3.4831188 -0.33296782 -2.3251295 0.63170433 -4.4535522 -3.9540548 -0.57460964 -3.2882612 -0.55675757 3.220964 -1.8971099 0.4623463 -2.794045 2.184857 5.8655047 0.04158053 -1.553109 -1.917072 0.3194975 -0.8501871 0.37723774 1.5001851 -0.57907265 1.1333693 -2.3931556 -1.0316352 0.7836308 -1.7774597 -2.1442554 1.7189946 0.256768 -1.5255282 1.471078 -0.40347826 3.023131 2.032681 -0.2903209 -1.0364431 0.6984041 0.7513252 -1.0571783 0.36521623 -3.7277706 0.041676432 -0.12376848 -2.5178256 2.702445 -3.0499005 -0.17190577 -0.42722377 0.08517291 -1.6213256 2.5592191 0.46429446 0.20182759 0.43677092 1.7196789 3.1747966 -3.7171671 2.5028887 2.540136 0.71537006 -0.12921348 -2.391822 -3.2759237 -1.2362103 3.3531406 0.9454691 -2.318506 1.4826953 0.86036515 1.7173069 -0.33415368 0.33383536 0.21143702 2.6575248 -2.613659 -0.28976363 -3.089922 0.29859793 1.1455874 -1.6833298 1.0594685

3-methylhexane is an alkane that is hexane substituted by a methyl group at position 3. It has a role as a human metabolite. It is an alkane and a volatile organic compound.

1.1801745 0.4402999 0.15636101 -2.1161988 -0.040375352 -0.5011639 -1.4942507 0.52342165 -2.6609166 1.0897862 2.1061 -3.939925 1.0165924 0.95964336 -0.661885 -1.4937407 -0.6003057 -0.8250943 -2.2372775 0.06261808 -2.4193869 -1.0709306 0.30041724 -2.419486 -1.1486893 0.08684704 -0.06796049 3.0073717 -1.6883836 -2.1956658 0.57769 -1.7295942 -2.021734 1.9684898 2.5634713 1.3586298 -1.1000981 1.5096937 -0.48642394 1.4490432 0.024636626 -1.7037808 -0.34713793 -1.4285543 -2.4105597 -0.30606616 -0.019726455 0.75414103 1.1986421 2.4097989 1.1856086 0.300182 0.63712883 1.7396816 0.06728354 -0.96043575 1.3032193 -0.6220964 -0.62307775 -1.1586868 -0.8939121 -3.488804 1.71332 4.488163 1.0662055 0.8525146 0.88331974 -0.45307347 0.2810378 -0.041977525 -0.90035933 -0.20282805 -2.6077511 -0.04945121 -0.4245009 0.16559193 -0.49485642 2.3270617 0.52028704 0.5619875 -1.152434 1.3742691 -0.17533459 2.6153798 0.71536237 -1.0234023 1.3071933 -0.49336663 4.1160583 -0.9377935 0.5125233 1.1335394 0.17407127 -0.77011436 0.35315698 2.051397 -0.11622929 1.3966128 0.84865874 0.9369108 0.4323396 0.5893762 -0.9546327 0.05994142 -1.4867672 1.3061987 -0.16482894 0.743886 -1.06401 2.2520602 -1.4167933 -1.0929393 -2.75209 -0.939582 -0.30147126 0.32123163 0.0681268 2.109153 1.6907474 2.0672224 2.3672109 0.9280226 -0.85043436 0.52957237 0.5183267 -2.759107 2.3437696 2.6981106 0.3587724 0.78069526 3.780855 -1.0924296 -2.8042502 1.9001906 1.0729887 -0.23245673 0.29716772 1.1603304 3.5532656 0.17891861 -1.9634062 0.16958922 -1.515144 0.6281321 1.509105 -3.7311075 -0.73053354 1.1478399 -1.1781163 1.005157 -1.3468504 -0.36586332 -3.4391255 1.8897972 0.26058364 -1.4045929 0.7735945 2.1471987 2.707288 -0.6654068 -2.02813 0.39216962 -1.347914 -2.5473428 0.9087676 -0.032312028 1.7835182 2.189303 -1.8445748 0.71105343 0.85182613 3.9644141 -1.0840843 1.4439712 -1.6956837 -0.71873355 2.8588903 2.6036994 -2.8036017 -4.3858166 0.61482793 0.8219888 -0.9383795 0.8406904 2.4131944 0.60329604 -0.93823695 1.0120075 0.8949325 2.299724 -0.13725781 3.4502118 -0.8543311 -0.6500486 1.0599545 -0.6516205 0.69479823 0.9713615 0.75933075 0.8848523 0.21110386 -0.048120305 0.92477405 1.9166889 -0.5926626 -0.48650682 0.46782336 -0.3534463 0.60068595 0.9395243 -0.95144725 -0.89777267 0.5073402 -1.22016 -0.16085672 0.6536184 -0.40284583 -0.8112993 0.82409835 -0.56558114 -1.2183222 0.46393138 -1.5477945 1.3373879 -4.246008 0.7711002 -1.5724391 0.3454932 -1.2960092 1.0621905 0.719083 0.20561792 -0.498385 -1.9351579 2.1992922 0.3537912 2.18145 -0.49368235 -0.6510978 -0.494842 -1.2512834 1.1552979 2.2243745 -0.21089587 0.8672519 0.7326851 0.31669453 -0.7269784 -1.6966009 0.295103 0.9417803 0.08077115 0.023949668 0.2995773 0.2917882 -1.1138415 0.84499246 0.32130378 -1.040275 -0.21910541 1.0238805 -0.005836904 -1.5753397 -0.8336418 2.220479 1.5076673 0.79802644 -0.63858354 2.2810361 0.21949512 0.6176253 -2.7592614 0.092321664 -0.19318055 1.1120664 0.12195205 0.37557882 0.9689137 2.0936847 -0.7423719 -1.9245797 0.64042217 -0.41566396 1.7085181 2.5019267 1.0709817 -0.02718316 -1.095024 1.2335721 1.0218451 2.6409569 1.6506338 2.0899634 -2.1407816 -0.44696987 -3.466538 -0.2704825 0.5844617 -0.6050519 1.4182141

1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-hexadecenyl) and arachidonoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.

8.284584 15.58614 6.2497864 -12.440059 2.726944 -11.265434 -9.975242 8.23533 -13.13886 11.428361 22.003813 -12.781234 6.6846986 -1.0134059 0.43867704 -8.043078 2.7788978 13.858058 -21.348198 1.8448162 -8.025862 -4.350626 -0.37892485 -21.48145 -9.796044 12.419486 0.88800144 21.45232 -11.939047 -11.889884 0.62086076 -11.060962 -6.956684 9.450119 22.712378 12.548033 -4.3250527 24.105734 -2.3210118 9.597394 -1.3097123 -19.857815 -4.6529975 -7.5583425 -19.285698 3.5429451 -0.47073433 4.9852977 -4.5330577 9.217428 19.451536 8.422352 15.031573 10.825708 9.253963 -15.834825 -0.120911516 -1.6341214 -1.9941759 -8.452889 -0.6173409 -20.365232 0.94014966 25.554028 9.838951 2.708358 2.3499064 -4.5455046 11.997155 -11.537409 3.8638089 -2.1604815 -10.617683 8.606919 -4.0447855 6.2639704 -7.6373925 16.218987 6.3883805 5.3989744 -10.66103 -1.1878256 3.2489283 16.32138 2.6880138 -1.0876582 6.148982 5.6739717 24.904337 -14.3218975 4.861163 9.260973 14.861372 -5.8356504 -5.5610557 -2.0604224 4.5511627 -0.89658993 10.5900955 11.076488 11.493474 8.511672 -10.758841 -2.8354688 -18.296679 9.2894 3.6996682 -1.0854033 9.4047575 18.833563 -11.38221 4.381119 -20.674767 -4.834695 2.8639307 4.679401 -12.331943 8.34428 14.786025 16.653538 28.823877 3.2439997 -6.335331 -0.11119643 15.014221 -37.837963 20.03289 26.753424 -2.2156737 19.89457 21.866844 -14.793966 -9.382312 8.934236 16.963772 -6.112805 9.303177 3.323287 25.829432 5.856354 -9.215956 0.73845065 3.1944456 9.479942 21.840635 -30.655872 -5.996357 24.6314 -18.034685 0.6097958 3.7477562 0.8237045 -18.64792 2.931638 -6.9546013 6.9529405 7.142163 22.11167 30.808962 -4.541638 -21.456234 8.269406 -9.762649 -12.900985 18.777647 0.4707889 9.273139 19.205593 -11.982307 15.103557 8.498612 18.156057 -2.4883716 2.4486263 -3.2301817 -0.089165375 28.342655 7.17963 -16.313349 -18.719957 0.95121026 5.8498125 -8.860663 -0.19112146 13.936112 7.1819324 -4.5886664 -0.72281545 10.749425 14.713103 4.03058 27.741096 -1.8049641 -2.6805148 0.08017327 6.6548777 7.2865305 10.550736 9.402818 5.515771 -10.903955 0.4658742 7.1926174 5.0567284 7.585035 -10.389092 0.8964999 -4.816991 3.1685805 1.2235115 -10.654813 -0.0647375 11.064358 -18.766779 0.64079773 -4.356022 -4.398759 -7.2451987 19.216526 -7.20928 -8.2125435 15.599297 -11.375162 8.797121 -34.88721 5.5406384 -14.258738 -3.0006804 -10.758829 12.056425 5.9820094 6.538185 -5.9234686 -11.378646 5.5409555 0.20250672 25.058735 -3.645238 -12.927853 -4.7730803 -1.2377825 -3.024164 6.288179 -7.6914907 5.503 7.8252482 -0.66476536 -1.8745694 -7.2999234 21.718485 13.591716 0.2059413 -0.32085598 2.103224 7.150607 -7.299297 14.577836 -14.776053 -14.822531 -8.777909 8.298131 -9.205493 -2.5323472 -10.055325 12.806156 0.48075983 6.439811 -9.421504 16.62833 -6.455232 -10.643518 -4.0702815 3.180621 1.5934961 2.643714 26.64028 -4.0915747 -7.4036684 15.698691 -7.401492 -8.049758 2.5633578 -11.293164 -1.2599611 18.353199 11.7597885 3.6697311 -9.691958 12.74437 11.965894 13.460429 5.353505 11.585596 -3.548876 11.499945 -8.409942 4.4187546 1.7301984 4.3309236 7.867831

Pulcherriminic acid is a pyrazine N-oxide that is pyrazine-1,4-dioxide substituted at positions 2 and 5 by hydroxy groups and at positions 3 and 6 by isobutyl groups. Formed by oxidative aromatisation of cyclo(L-leucyl-L-leucyl). It has a role as a metabolite. It is a pyrazine N-oxide and a hydroxypyrazine. It is a conjugate acid of a pulcherriminate(2-).

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[alpha-D-Glcp-(1->6)]6-D-Glcp is a glucooligosaccharide consisting of six alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue connected in sequence by (1->6) glycosidic linkages. It is a heptasaccharide and a glucooligosaccharide.

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Oleoyl danshenxinkun A is a diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has a role as a metabolite and a platelet aggregation inhibitor. It is a fatty acid ester, a diterpenoid, a member of phenanthrenes and a member of p-quinones. It derives from an oleic acid.

2.4280858 9.869742 -2.7176201 -9.818766 -1.4448173 -7.9482427 -8.088456 7.7388177 -6.028851 4.741974 11.512443 -12.90938 3.5324075 7.746322 1.6178516 -6.226892 4.705856 7.7614274 -17.564905 1.3614322 -5.625918 -5.5313683 1.1623876 -14.101279 -1.2295326 3.6254885 -0.03347761 16.048443 -7.8689017 -9.255404 -0.46643963 -5.065568 0.62413275 7.9252005 8.377223 10.280319 -3.251402 12.723955 -1.8098873 5.5484147 -0.16818734 -5.732144 0.2158179 -10.099669 -9.070188 -1.3671794 4.9385667 0.35035264 -0.40218627 7.994557 12.068231 3.75626 7.297888 9.925245 0.69449866 -6.9876933 -2.1680653 -7.3481755 -2.0954256 -3.7391975 -3.9446518 -8.401982 -2.7487988 11.774928 1.1818635 3.006785 1.0251373 3.1176848 1.7027214 2.2659411 1.8858525 -0.1433042 -5.9421186 3.326353 -3.2783213 -2.501624 -6.8156843 13.402282 10.533831 11.3267 -4.840789 -3.696298 2.036356 8.564322 -0.033499405 -0.36670524 3.404996 -0.7155596 18.088219 -10.438861 0.625824 0.28044203 4.9459186 -0.6398996 0.1300304 2.485513 3.2633414 1.2163815 0.06784912 6.8621526 1.3177686 -2.881755 -11.20028 -2.5157995 -2.9359605 3.7577298 1.5630426 -3.714787 4.3558183 6.994201 -7.061397 -0.310079 -12.549938 -4.015107 6.392752 -1.7554848 0.27318588 3.3901675 7.09332 14.696331 13.321999 1.7475431 -9.056454 -1.3647357 11.389838 -20.111387 11.793457 14.025052 0.05403291 9.183763 16.259277 -6.020498 -10.495496 2.76151 14.519146 1.051563 2.0349827 -0.18318573 13.289417 9.164377 -9.3415365 -0.5592409 -4.3327465 7.6317687 16.543644 -19.216507 -6.9173746 9.902911 -13.838829 1.2761647 9.441416 -4.2402153 -21.495253 5.577977 -5.093329 1.7531955 8.467799 10.543437 11.034231 -8.993551 -9.831754 4.3214364 -8.192284 -9.691272 11.725215 -2.1594322 12.12273 12.899658 -6.9614315 2.1800013 2.0272715 7.908194 3.4578302 -0.43572366 -2.3117375 -3.3048954 15.701518 4.759982 -13.419713 -8.363127 7.0362315 0.2208766 -9.108464 -1.5410441 7.916616 2.8678215 -8.805494 6.496987 2.5418732 7.2763243 5.4266148 12.668047 -1.451544 -3.7103603 -5.2212954 -1.8059688 5.7291756 4.60644 3.038183 1.4403014 -4.8691597 -9.632076 3.9954784 5.6648307 2.2618816 -3.009321 0.83296746 -4.311483 7.266848 1.4845823 -4.6573925 8.316553 6.4992394 -5.9781203 4.2871594 -0.8700501 -5.643741 1.2799871 7.8353424 -5.349679 -2.339558 -1.0599965 -9.15812 2.3188262 -22.802204 2.3332891 2.5539289 -2.7629733 -3.9885416 0.92548686 5.842666 10.521451 -1.1365234 -8.435929 -0.61481017 -0.07621042 8.810529 -1.032287 -1.9889133 -3.3940706 -2.252224 -8.418925 -1.5411484 -2.3592608 1.8162358 -0.4558012 5.083115 -1.5416476 -6.7045326 8.551856 8.341783 3.6612477 2.293188 -0.24581055 -0.38134366 -3.9980998 9.808853 -9.370414 -3.7444537 -9.621538 2.6917596 -10.026492 -7.603093 -0.0062321415 -0.16016667 1.4517542 1.8701469 -4.220615 6.2607636 0.15757093 -1.6871519 -5.240734 1.4127443 10.972958 8.664114 8.294812 1.2342874 1.5095117 8.088732 -6.5909925 -14.242977 -6.497075 -8.045378 5.3543777 12.599102 0.47003818 3.8082252 -1.9797859 12.564941 7.031309 7.2516127 4.622636 12.412194 -3.779467 5.0455914 -10.400038 7.735051 0.6006017 2.837475 9.630802

5-hydroxy-L-tryptophan zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 5-hydroxy-L-tryptophan; major species at pH 7.3. It is a tautomer of a 5-hydroxy-L-tryptophan.

-1.7148975 2.07072 0.87134814 -2.1947544 0.7315771 -7.090393 -2.6898112 2.0785632 -2.3586721 1.1167285 4.811245 -4.732221 1.7909874 3.897432 2.3212721 -1.0968453 -0.25264674 1.9573576 -6.0292296 3.2402086 -5.6790857 -4.3388276 -1.7817893 -5.374582 0.693496 0.98916376 0.5222446 3.9948363 -2.2125323 -2.558984 -2.131063 -4.067547 2.1185324 1.4805009 1.1841831 2.0990858 0.98929447 2.6202776 0.08812579 3.0472722 -1.5746617 -2.3450005 0.42844433 -2.2772007 -1.09486 -0.29787636 4.3020906 -0.103917144 -1.1383438 4.076445 5.265878 0.5554551 2.8417256 2.7594142 0.021691173 -1.7099097 -1.3218143 -3.5435193 -3.3552253 -0.03836655 -2.8062074 -0.08778806 0.1434921 0.2835567 -2.24658 1.7570319 -0.7426587 -0.58166623 0.054102935 0.82921904 0.8618489 3.0607746 -1.1313661 -1.1159098 -2.8875284 -0.6674161 -4.0529027 2.3958335 2.717878 6.427377 0.6527184 -2.2437625 -0.023351043 0.7623289 -0.4574467 -1.0109463 2.8060606 0.9387277 2.076869 0.7995615 -0.7184771 -0.98333645 -1.8566943 0.04635626 -1.5839924 1.3411754 -0.27617118 0.55516744 -6.46371 -0.94408894 -0.5433578 -1.7425835 -5.305426 -3.1822443 2.8085 -1.2391973 1.8972828 -4.062435 0.29559967 1.0274245 -0.8722845 -5.0222297 -2.648079 0.33540195 5.879916 -3.3312368 4.525695 -0.4204368 3.0758326 4.670243 3.2652416 -1.2836038 -5.1587825 -0.81281507 4.6048822 -4.667604 3.7367873 5.8441553 0.8978281 1.243398 6.0858626 -0.3665752 -6.1621647 0.78908837 5.6126437 2.693763 -0.55948174 -4.86991 4.315283 3.8864286 -2.6710443 -0.6910494 1.28326 5.7166214 7.9552193 -4.7070427 0.90231615 0.99886334 -4.4726715 2.4711452 4.2293997 0.53955257 -10.332873 -0.6350849 -0.3413239 0.15699124 5.204215 0.30040494 0.98713195 -4.1651545 -2.158818 1.9481388 -0.88352233 -5.552024 3.882335 -6.1102543 5.602713 1.8385122 -2.4733987 -0.44904923 -2.1897197 1.6075734 3.299623 -2.636128 2.537097 -2.6174092 3.5499384 0.8629928 -2.2179527 -3.6629686 7.7247295 -0.4906441 -3.6706688 -0.96536046 4.1231327 -2.3357232 -5.4648824 2.5344758 0.050419472 2.1202872 7.353697 2.759301 -0.49979186 -1.4763198 -6.6727104 1.2115204 2.0722644 -0.31286246 -0.914344 -2.184223 -0.7082455 -6.3267217 2.5352395 0.9158631 -0.8680103 0.36821213 1.5024227 -0.47673175 4.5326657 3.4469593 -1.3635365 4.319707 0.01942585 -0.28809515 4.2041883 0.6338764 -3.604652 1.4762416 -0.5427663 -2.0285206 1.1335951 -2.5464077 -3.4645455 -1.4438866 -6.910749 -0.495932 2.038807 -2.887619 -0.4539869 -0.5366451 -0.07782328 5.6715827 0.33297595 -1.8725176 0.15919137 -0.96556324 0.9410869 0.14659616 1.6314772 0.80253875 3.3550067 -2.7718709 -2.8887405 -1.4157096 1.3796948 -3.2433674 0.14309494 2.0834036 -3.177664 3.5583816 2.5754316 4.545733 0.5475557 1.926925 -4.4703236 0.0058985874 3.2515323 -6.932016 2.4494624 -3.3415873 0.5662375 -2.7471232 -2.5165567 1.5821187 -4.172132 0.75591505 1.4900007 0.9354607 3.1810734 1.2202926 0.52864313 -0.07666893 0.8977129 7.9437575 8.045975 -2.9938858 4.3655624 2.7500327 -2.0321841 -2.6125882 -3.436227 -5.0242476 -5.7894273 3.1663082 4.525407 -3.5747633 1.8886123 0.57150966 4.705862 -0.91945326 5.051495 2.275426 4.5019774 -3.470023 0.48291427 -2.2177033 0.26275736 -0.57006013 3.3073282 2.1148207

3',4'-dihydroxyaurone is a hydroxyaurone that is aurone which is substituted by hydroxy groups at the 3' and 4' positions; major species at pH 7.3. It shows inhibitory activity against several isoforms of the histone deacetylase complex (HDAC). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxyaurone and a member of catechols. It derives from a 2',3,4-trihydroxy-trans-chalcone.

-2.2801766 4.2838235 -2.360581 -2.5620942 0.9158071 -6.42487 -4.833603 2.4881818 -2.7538111 0.9205835 6.63085 -6.088316 2.542303 8.509969 5.4589767 -0.86356664 2.7587707 2.621369 -8.749112 3.1282153 -2.692589 -3.4305959 0.8555462 -4.8742166 1.80765 -1.2205927 -1.1099606 7.212713 -1.8165386 -4.0757146 -0.81786287 -1.8522096 3.463662 2.0627062 0.7684859 3.8533142 1.8003318 1.5621655 0.51603687 -1.6106256 -1.9133263 1.0341804 1.678956 -5.7035456 -0.064546645 -2.6622336 7.0621767 -3.1671395 0.60821205 3.174839 5.987285 0.30296212 2.4395547 3.5780456 -3.0245724 0.34186688 -6.544364 -3.998498 -2.0686517 -0.28609326 -2.2583315 0.34666216 -2.5100343 1.094538 -0.8748455 0.62915075 0.37766093 1.2125161 -2.5975757 3.1300547 2.8382564 0.015225008 -0.25900427 0.36379367 -1.6035887 -3.6417356 -6.08949 8.322945 7.8094916 7.0315747 2.9079995 -3.493916 1.5140951 0.33255148 -1.1344212 -1.3317769 0.32579112 -4.7307677 8.068472 -3.2798762 -0.9449758 -6.1970577 0.20988682 0.13081491 0.35663694 1.4608355 0.980397 0.39694625 -6.3080373 0.10959544 -0.6722506 -5.66048 -6.5075 -2.034843 4.6311736 1.595826 0.15558697 -3.811475 2.7996674 -0.9185662 -2.9607575 -3.4128885 -3.6137366 -2.3994536 6.038588 -2.6377676 1.9467539 -0.9632701 1.890187 6.233071 2.8664043 -0.7017991 -5.067779 -1.2020018 8.798165 -7.0695963 4.2648745 4.740252 -1.6485379 1.5296149 3.0481355 -0.53577447 -7.6073637 -1.351386 7.8362584 5.436404 -2.107103 -5.7480087 1.5671688 6.460524 -1.8122711 0.072777055 -0.493086 3.8370667 8.868848 -5.4681535 -2.2841754 0.84492034 -5.904049 0.2814591 8.52057 -4.741533 -13.867893 3.1100235 -2.082931 0.63672197 3.496446 -0.28509486 -1.4248788 -7.2402782 -0.13338348 1.0463523 -1.9213432 -2.4737017 6.9176645 -1.3516771 9.606007 3.9990675 -1.6978499 -4.802137 -1.2204528 0.7823023 5.661553 -2.2439651 1.862901 -2.0081494 4.0814824 -1.3875806 -3.6772516 3.909102 4.504158 -2.144343 -7.9336987 -4.4250674 2.3742971 -1.6702731 -7.73585 2.889422 -1.5824546 -0.31537116 5.51056 -0.7647312 0.76326305 -0.75704277 -6.0356708 -0.8893664 5.3905644 -2.3795862 -0.7013998 -0.33868644 1.6895261 -9.404332 2.0788755 2.594267 1.1062119 0.09292507 -0.58112687 -4.931996 5.7976594 0.3339894 -0.24008477 7.5750575 2.6065965 -0.28214395 4.258935 0.17081682 -0.6902673 3.1463094 -0.36153895 -3.378195 2.9546776 -7.146786 -5.0107617 -1.9991482 -6.2921243 -0.6922186 5.7073803 -3.9299967 2.0666747 -4.259045 4.302829 8.232023 4.874514 -2.0947752 -2.9752016 -1.4662005 -3.49127 0.7299892 -0.27058992 -3.3086867 -0.36095828 -6.841576 -5.5004168 0.14324647 0.71381027 -2.180081 2.688239 -0.49876702 -3.46238 1.9451642 2.478191 7.3118687 3.1741865 0.24768208 -2.759189 -0.43245423 3.6678076 -4.4225736 -0.670873 -6.542328 -0.07073349 -5.472686 -6.139765 1.7152894 -6.8485303 -0.25127923 0.818278 1.6185821 0.96428394 4.049583 2.5145934 -2.874758 0.902708 9.63171 6.49685 -2.2997553 4.293224 6.567031 1.5055587 -1.4630868 -9.507091 -6.4064903 -5.0510354 7.3376245 4.7360907 -4.0899353 2.5798707 -0.57410324 6.6442647 1.959811 -0.4788699 2.00598 5.1114087 -1.3303785 3.310321 -3.2484307 3.6601715 -0.7812855 1.7454779 4.380898

(+)-corvol ether B is a tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is a sesquiterpenoid, a cyclic ether and an organic heterotricyclic compound.

2.8340614 1.9753526 -1.5532936 -1.4397911 -4.053076 -1.1095442 -2.732085 -2.9729846 0.65538955 3.2104 3.650735 -3.1560423 -1.6209749 6.6531396 0.8942173 -0.020989904 6.023168 -1.6766343 -5.9707823 3.2930527 -3.8269062 -5.4601264 -5.818533 0.89690346 -6.113362 1.3929396 -0.720806 8.703871 -0.22511168 -4.140654 2.5475564 0.2247351 -2.2278738 3.5707107 8.859683 -1.3063492 -0.9395937 2.749275 -3.2790132 -0.7568731 -2.9453332 2.0524714 6.413992 -2.2186608 -1.2933351 -3.3754725 1.2186344 -0.8234774 -0.9472611 3.350245 4.2793655 -2.87046 1.9296103 -0.674339 0.88635755 5.6654577 -0.47300553 4.8165274 -1.1669912 -0.17097853 3.6018405 -5.1410804 -0.46852124 9.549427 -2.70957 -1.1987693 2.2750578 2.9480984 1.4555275 -2.535262 -4.191047 2.3763046 -5.4171925 -2.0185225 2.942046 -2.2922297 -0.7747896 7.172428 2.073278 4.1858516 -2.9304538 0.14238413 0.19172549 6.083626 1.8886133 -5.0916953 3.1867347 -4.062326 8.31034 -3.324459 2.1293955 -1.560148 -2.9525194 0.6662589 -2.0077572 4.635632 -1.0631659 2.0876179 -2.6518872 -1.0560046 2.5509067 -6.2681417 -4.060602 0.83867383 4.442086 2.9578907 -3.109908 -4.1484456 -4.0358644 4.7632575 -3.2162912 1.1989067 1.5197774 -0.6871053 5.126428 -3.1292207 0.34822896 -0.36413798 3.2506762 4.6448193 -0.46705323 2.6741495 -2.3220222 0.36566156 4.631898 -7.4858947 6.6251993 2.5823865 -1.6629649 4.842507 2.00907 0.7844155 -7.7105064 2.4168794 5.9818225 0.45346594 2.9964607 2.5188122 5.780379 3.2103071 -3.0948284 -0.17138767 -0.19287047 2.1283638 -0.4630041 -3.2237341 -4.1914597 3.9159966 -2.7859771 -1.008101 -3.9324317 -0.74791706 -4.9363294 3.3995872 2.7616458 -2.6483023 2.4237409 3.396367 3.5054078 -3.3284333 -2.4911547 0.46896622 -3.5205603 -2.1860256 -5.925529 -0.14324309 6.532513 1.9267787 -2.4443388 -1.7963407 -0.39727807 3.880115 -0.37227228 0.55073583 -3.723351 -2.1743186 -0.45768467 4.752924 -2.0866845 0.19348797 -3.299879 2.8228326 -3.7047193 0.56195885 2.9185617 -0.08020972 -2.0108647 1.9953626 2.0889297 1.7080534 4.049585 3.7574372 2.3740387 -4.1586847 3.962015 -0.46866906 4.468496 -0.21113041 2.9783034 2.9376025 2.5911758 2.4181466 2.6573584 5.499748 2.757043 1.9839355 2.8790042 -1.3795598 0.4415914 2.5221438 1.5332954 -2.7654643 -3.0414114 -4.178411 1.1313558 2.2863052 1.6976938 -1.1546738 -0.45267457 2.4586086 2.9444113 -4.733947 -1.4777132 -0.30790907 -0.89160675 -3.682067 -2.626594 0.5439374 -0.5246364 5.090607 0.10380131 -0.3912438 3.0993226 -1.1068045 2.3792074 0.67195654 1.0877088 1.2749493 -1.4708989 -5.8290267 -2.9278393 -0.53537285 -2.3002818 1.3193817 -2.9368126 -1.4440353 -1.439719 2.0426297 -2.3856292 -4.6088185 2.1406777 0.6001372 -0.3948978 3.6637218 1.0172762 4.550414 2.4714289 -1.3382561 0.23322769 1.0482607 -5.1603985 1.9990832 -3.7171102 0.27447727 -2.5028195 -2.2942388 0.36671817 -1.4782122 3.1731946 -0.424912 -1.1762323 -2.3283095 -3.584409 2.9393237 4.8103685 -1.6652737 -0.66842294 1.5202975 -2.4268646 -3.4149282 -6.8015194 -1.4824522 -0.95218843 3.7240791 0.8159792 -4.0658007 -8.541891 -0.32986912 5.7018037 2.4808578 1.8548541 -1.9982026 8.888785 -0.928848 -3.157595 -8.172382 -0.06562185 -2.744402 -0.3816641 3.1672902

3beta,12-dihydroxy-13-methyl-5,8,11,13-podocarpatetraene-7-one is a diterpenoid that is podocarpa-5,8,11,13-tetraen-7-one substituted by hydroxy groups at positions 3 and 12 and a methyl group at position 13 (the 3beta stereoisomer). Isolated from Securinega suffruticosa, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an enone, a carbotricyclic compound, a secondary alcohol, a member of phenols, a diterpenoid and an aromatic ketone.

1.0303905 3.874113 -3.370974 -2.3107324 -3.3328762 -3.349594 -4.309789 1.6365919 2.0639262 4.072182 7.5463395 -8.657042 -0.3734751 11.962374 5.161132 -1.234802 8.808724 -0.58339965 -9.770746 2.5911338 -2.1564932 -8.582133 -2.2415004 -1.012982 -2.0983741 1.3052871 -1.090977 9.993803 -1.9562331 -6.5592465 -0.18710572 0.08660335 0.92637956 5.5057735 3.771879 3.7375064 -1.0892615 3.0860875 -1.5395749 -0.8425448 -2.0605016 2.7026112 7.050603 -7.4493284 -0.9033624 -1.4194207 3.8277557 -2.076905 0.9964827 4.745627 4.562306 -3.7801106 3.1297817 3.1566572 -0.76579666 5.103672 -2.6395655 0.21746 -2.0295017 -0.7089516 2.3449142 -2.944155 -2.990971 4.4716234 -3.3587036 -2.6207914 1.9495245 6.0148387 -2.1514697 0.3652623 -0.31699926 0.48435605 -4.154717 -1.0042416 1.8813164 -3.7427115 -2.3852205 7.7915363 6.8036566 6.2690763 0.7069716 -2.3902178 -0.10751155 4.6393204 0.789386 -2.301674 1.4624282 -3.9179738 8.191285 -4.0385766 0.5775578 -2.936842 -1.7516928 -0.230585 0.90882695 4.827203 1.3532913 3.1150317 -5.575247 -1.4225757 -1.5680567 -9.549079 -6.5434966 0.19820996 5.733337 2.4674919 -2.3644319 -6.6810365 -0.79373264 3.4430122 -6.019021 1.6544765 0.30384088 -2.9455836 6.195923 -3.3362074 1.1021764 -2.914494 2.7992635 7.1059256 3.3523622 1.0764809 -3.7906046 -2.1489103 7.0422764 -7.7673197 6.477548 2.3040023 -2.4637012 4.889369 1.9716718 1.1786107 -6.7949867 -1.4150537 8.881183 5.012428 0.8270576 1.0053426 5.9089684 8.867274 -5.214642 -1.2784737 -2.1437635 2.5837095 4.245172 -5.895536 -6.023282 1.3607361 -4.192375 -0.28795892 1.7983574 -3.2969236 -11.141608 2.0634217 0.84007937 -0.51931393 4.285445 2.761412 1.6110429 -5.702024 -0.66087955 2.130947 -4.1000276 -2.6717482 -1.3762676 -1.0667665 8.089622 2.614407 -4.687541 -4.1776166 0.27240378 3.2045226 3.035372 -0.82841605 -0.40896845 -3.0202243 0.4843928 4.129393 -1.8653996 3.3530366 0.4780163 0.8326044 -8.156343 -2.8846328 3.1686828 -1.0857869 -8.060684 4.9046273 0.273488 1.9206792 6.1734476 2.1653142 1.5656863 -3.1983044 -0.62849575 -1.3537664 4.4333563 -2.8576689 -0.12053539 -0.313566 2.0465207 -3.455507 2.2951305 4.625618 0.028158672 3.4486494 2.3463361 -3.1675184 4.7044964 3.2816646 -0.7792839 6.1764 -1.5020372 -2.389421 3.2784827 -0.7557974 -0.78438336 1.8751012 0.11597937 -0.5810973 3.9477475 -7.0116105 -4.086256 -0.92637825 -2.9190223 -4.652161 4.163571 -1.3779944 1.9616972 -2.0341606 1.8675518 6.723254 3.1947732 -5.121744 -0.6799949 1.2701014 1.0616678 -0.42600957 -0.33405095 -6.362161 -2.4671876 -2.7734745 -6.236535 2.0639122 -3.62129 -3.3575227 2.489276 3.2261975 -3.3601363 -2.1341462 1.9443706 3.9919882 -0.47724158 0.09765151 -1.5597821 2.6479418 3.3635669 -1.9776444 2.0674677 -3.5845902 -3.1892028 -2.0150332 -5.519257 3.9438198 -5.8317485 -1.4633517 2.0764222 0.010999814 1.0762354 0.48961893 2.7495098 -1.3122439 -1.6349844 9.919316 6.589182 -2.5364022 1.6779208 5.252869 0.2965321 -3.6195881 -9.260221 -4.950002 -2.059692 3.7719042 2.9362411 -4.0519776 -4.351386 1.4718046 7.664504 2.385454 1.8339288 0.74499357 9.439675 0.6629487 -1.7148509 -7.388826 3.2554443 -1.6787047 0.8460001 5.143384

Uracil octosyl acid 5'-phosphate is an N-glycosyl compound with formula C12H15N2O11P that is a common intermediate in the biosynthesis of nikkomycins and polyoxins by bacteria. It has a role as a bacterial metabolite. It is a N-glycosyl compound, a furopyran, a 5-hydroxy monocarboxylic acid, a secondary alcohol, a pyrimidone and a monoalkyl phosphate. It derives from a uridine 5'-monophosphate.

0.7426215 8.28257 -2.35811 0.8148299 0.013098836 -13.112669 -1.5189267 5.0237284 7.3167014 2.0318086 2.3161669 -5.224814 -3.4137874 10.526016 0.023492679 -1.8279871 4.3466063 -0.92120314 -16.747309 9.395398 -6.3358083 -8.760516 -10.495334 -3.891745 -6.984569 -0.060399607 -0.8586417 5.7769876 -1.1011968 -5.146467 0.22482361 0.47111675 4.7985206 5.532896 11.133665 1.5771619 1.4480233 5.0304494 -0.3002379 -2.333458 -5.7567754 5.154535 0.084800914 -1.6874226 -6.02279 -1.0653843 2.9510047 0.3633036 -1.2718067 5.227611 8.781686 -3.1157084 3.2741816 3.8041553 6.5717235 -1.5466872 -2.9877143 -1.5251855 -5.138593 -1.4278454 2.1524873 -2.8223279 2.1519718 7.987331 -5.7396955 2.5817206 1.0716043 5.246753 3.0473247 -2.3237512 1.5921619 4.5995555 -6.9744353 2.4655485 0.013025351 -2.184669 -9.794982 7.58178 2.2567716 4.502432 -4.5627456 -7.451196 1.5174733 2.6080804 -0.92737263 -3.0849352 6.3572497 2.3223658 5.823628 -4.9000807 -1.5013435 -2.0197415 0.7788541 2.8211432 -4.2279663 -1.362625 5.012341 -2.3969696 -0.17886327 -3.5333068 2.8525903 0.06406866 -10.724689 -2.4321847 6.368497 0.38024116 0.9344828 -2.4745607 0.0015643835 6.2580485 -4.6964817 -2.643628 0.12694529 -1.0437256 8.869976 -4.880503 0.05659318 0.5833216 8.272193 5.363566 5.884413 -0.07011709 -13.130888 -3.9814816 7.024385 -10.544155 13.987474 5.9472876 -3.460466 7.508139 3.243125 3.829241 -11.009538 9.966062 17.821533 1.8137765 6.9887066 0.5773666 9.740451 10.813836 0.84295297 -1.989317 2.9523978 5.391169 13.856129 -3.8011591 -4.232031 11.910049 -8.127627 1.7282962 8.292447 0.99157834 -12.828298 -1.1591712 -0.23557898 2.8997922 13.277106 6.0011992 8.492549 -6.376061 -9.556457 -0.18874808 -11.476402 -2.374078 1.0025233 -6.8623805 20.075554 5.4276595 -8.487829 -3.4172833 3.6955137 2.665434 7.665119 -2.7059596 -0.81706786 -1.5237651 9.856205 5.1621428 2.0791206 5.071472 -2.9231439 0.22841886 -7.4725823 -0.79725325 5.121093 -3.2793083 0.3576926 -4.6242175 2.0220737 -4.669526 8.383679 2.4535496 3.4493022 -0.5474689 -2.908813 5.671096 4.0176663 -1.9827411 -2.453281 0.056230336 -2.2305286 -4.6111445 5.053087 8.6491165 5.627182 3.0256674 2.6246552 -3.1769288 4.3616657 6.5052466 3.9356115 0.17348835 -3.4993026 1.2601755 0.8056254 4.8448453 0.025050351 1.5654403 3.0028892 -3.9921916 -3.2504683 -9.444523 -4.094584 3.618562 -5.2355604 -7.3261995 -5.0515656 -1.1955271 0.85878044 -3.1411557 1.9568018 3.553934 1.2012014 4.203154 -4.018839 -0.7106669 6.3527627 -0.44920218 -4.306623 -3.7854233 0.49010295 -6.679089 -6.4944344 0.21980503 4.5919924 -2.7729902 2.1394644 -3.017717 -2.6063542 -3.8354058 7.9217668 4.0938106 -1.0160444 1.8551713 1.825616 6.7196317 1.6643064 -11.08968 -3.3949087 1.1806504 -5.2698865 -2.2500768 -2.4429257 2.1567192 -2.658157 -3.8506715 2.8412242 -0.6655571 3.4262917 -0.066911235 0.9930187 2.071621 4.087831 -0.8402918 11.3050585 5.3980427 2.1678956 -5.392374 -1.9734044 1.7477264 -1.0323869 -6.378581 -2.3004062 1.6515929 3.47851 -8.643078 -3.9388118 -5.0488677 5.6682076 -0.14041632 1.6106511 -5.502574 12.301807 -3.0483499 0.0024919957 -8.349487 -1.2563363 -2.2406209 2.9223037 4.457692

3-(imidazol-5-yl)lactate is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(imidazol-5-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(imidazol-5-yl)lactic acid.

-1.5903765 2.2108002 0.4168446 -1.9532009 0.057587195 -4.9335947 -2.7457564 2.183965 -0.6192273 0.6689913 1.5999967 -2.8568444 2.0359519 1.9152918 0.52069736 -0.81228185 -1.6553421 1.2302902 -5.168977 2.2812035 -4.837409 -2.5167036 -2.187573 -3.2170603 -1.733893 1.588856 0.26725605 2.212567 -2.1563292 -2.500844 -0.57401806 -2.6593132 1.2138928 0.65144956 0.987006 1.0537901 1.4254432 1.6330398 0.4608261 3.1695523 -1.8317682 -1.8584977 -0.22700313 -0.28058875 -2.5635188 -0.068687215 1.5509173 0.09014985 -1.3578418 1.4700495 3.091027 0.66335255 2.297808 2.124463 1.528449 -0.9983984 0.9247911 -1.0421678 -2.6086783 -0.7020141 -1.6543199 -1.6307527 1.6566399 1.3146087 -1.3423703 0.9933764 0.55258775 -0.36758524 0.49613878 -0.53814197 0.29406548 3.2424355 -2.2659683 -1.6891551 -2.4587238 1.059017 -2.8532364 -0.79027146 1.0320905 3.2528133 -0.04753375 -0.7683638 1.0290118 0.9833326 -0.03020709 -0.6016905 3.1698945 1.9589951 1.6732316 0.43058652 -1.8989083 -0.6238413 -1.269502 -0.31108236 -1.1152385 1.2831527 -0.36214638 0.98841 -3.7257104 -0.97151476 0.39181367 0.26674837 -2.5892904 -3.2311094 0.6572278 -1.9918954 0.6761992 -0.8708019 -0.13578533 1.6525092 -0.5169326 -3.7380486 -1.3549658 -0.0898402 2.7670848 -1.3370919 2.8219254 1.2406801 3.494464 2.3470955 2.46572 -0.755099 -3.9778013 -0.3127544 2.4689903 -2.7348747 3.8942351 4.2002907 2.091016 0.5030485 4.3788257 0.6123605 -3.9834504 1.2549059 4.869491 1.7686077 0.16477506 -3.2946427 5.495994 2.4455614 -0.3396666 -0.24266961 1.3442811 4.4039874 4.7602925 -5.4291573 1.1092564 0.95072573 -3.3800821 1.0658643 1.6871349 1.2888266 -6.543258 -1.4629922 0.31517774 -0.56820756 4.2373233 0.86322415 2.1915503 -1.9949191 -1.8031734 2.575913 -1.8058624 -3.4595065 1.6791126 -5.2600083 3.959439 0.49767792 -1.1766241 0.4539461 -2.118306 1.2568009 2.3164198 -1.3712267 0.8336983 -2.0709682 3.0168483 2.1828442 -0.91981125 -4.019175 3.3660672 -0.99566066 -2.4031653 -0.15734702 4.4238696 -1.8993938 -3.3193164 1.9689974 0.5659985 1.6251304 7.4446273 3.9169745 -0.14434575 -1.8067439 -2.7418408 0.29904357 0.19132583 -0.30566078 -0.6321564 -2.9700391 0.50790405 -3.1644816 2.3061078 0.8444112 -0.9267205 1.5724539 1.2746015 1.0976138 3.958755 3.6074476 1.5523856 1.7716384 1.182363 2.135334 2.578549 1.3395324 -3.0087035 1.101953 0.22176462 -0.5913791 0.70118964 -2.5663533 -2.7394226 0.10751867 -4.7092667 -0.93027866 0.76952446 -1.5281876 -0.73551023 -0.5960203 -1.6796501 3.1622825 -0.32882577 -1.7439958 2.1179276 0.06269219 1.4206845 0.07563451 0.7577611 0.97467947 1.759908 -1.4603078 -2.0797899 -0.88969946 3.1247828 -1.637437 1.0321074 1.229592 -1.6830066 1.1054075 2.783174 2.520768 -0.1700573 2.091921 -3.1335227 0.8783167 3.0058944 -4.7730613 0.4239816 -0.74871933 0.00595282 -1.5582482 -0.80179554 0.5557084 -1.972502 0.49104056 0.43142483 0.40996927 2.82705 -0.551369 0.0506019 0.95687914 0.93647605 4.258597 5.2332897 -2.055167 2.5931227 0.0435867 -2.3840995 -1.4951034 -0.7269199 -1.9435428 -3.0749996 2.0672626 4.2735443 -2.4861062 0.4220248 -0.5324808 1.5958581 -1.4597485 5.010483 1.222785 2.1041522 -2.9556804 -0.923326 -1.5961148 -0.743807 -0.08339095 2.7122996 0.5120083

(25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid is a cholestanoid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding carboxylic acid. It has a role as a human xenobiotic metabolite. It is a 3beta-sterol, a 7-oxo steroid, a cholestanoid, an oxysterol, a steroid acid, a monocarboxylic acid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. It is a conjugate acid of a (25R)-3beta-hydroxycholest-5-en-7-one-26-oate.

4.6349883 6.5587025 -4.038032 -3.9460826 -5.2595725 -9.244018 -4.9739785 0.8328927 0.59762055 9.775051 6.6925826 -10.861057 -1.6014614 10.66716 2.2403064 0.47215953 8.264298 -2.8749814 -11.298238 7.0454926 -9.899037 -10.569469 -9.473448 -3.87378 -9.794308 3.5400827 1.4909941 17.032793 -2.3393583 -7.9009786 0.829581 1.0082065 -1.8096807 8.395812 11.9156275 2.5951672 -3.3882494 5.6005526 -6.5713334 3.430681 -5.4642315 0.9229009 10.376899 -1.4085304 -4.28014 -4.018201 3.147456 -0.8946358 -2.2993221 7.792599 6.8792715 -2.903984 5.723803 -0.16475244 4.174943 4.9678054 1.3081388 5.4826746 -0.49791804 -1.2170116 4.822609 -9.846076 -2.61146 11.628363 -4.1104555 -0.6158036 4.2256074 6.05123 2.274897 -3.6573536 -3.959466 3.8301008 -7.783979 -0.20967396 3.5318286 -6.47321 -4.100773 10.914101 4.0680385 5.6231976 -4.5724816 -1.7551955 -0.9117776 9.471802 3.576587 -8.652869 5.2463126 -3.36547 15.194782 -6.1356544 3.856251 -1.498202 -2.3180025 2.173804 -3.488666 6.5482354 -1.6872482 1.4912006 -5.005327 -1.301003 0.6972404 -8.162485 -10.583931 -0.23535255 5.2870626 3.926967 -8.585991 -6.251038 -6.504634 9.035867 -9.982046 1.2903229 2.1291473 -0.61855406 6.2023244 -6.316054 -0.63574076 0.91627157 6.9023066 9.6968155 4.960801 3.86363 -5.436013 -2.6141167 6.979743 -11.553835 12.383217 7.7024455 -6.287973 7.107314 8.343183 1.86646 -10.212802 1.5922967 9.562486 2.0126576 5.6583605 5.1585937 11.44461 6.4204884 -7.5411153 1.264499 0.22696805 6.567235 3.1665127 -7.396601 -7.0066895 5.34441 -5.5114384 0.42871973 -2.8639016 -4.3511577 -9.786988 3.8905342 4.441043 -3.1640546 8.150802 5.165055 7.6286097 -3.2690933 -7.89947 3.6347563 -6.758478 -6.3122935 -10.519219 -4.000989 10.501184 3.0788043 -6.484426 -2.778746 -1.9918815 6.2395244 1.3724831 2.671637 -3.1853688 -5.082113 3.1813395 11.328262 -5.816276 -1.1638663 -0.83827186 5.736273 -9.611161 -0.4655132 6.5571694 1.502501 -3.1820261 0.86102986 4.9159927 6.1459985 8.5617075 9.595845 5.5948377 -7.5709524 1.3654195 2.4040241 8.27382 1.7735215 2.8210888 3.3409734 1.3858876 -0.9348824 6.6979756 8.140112 4.3092017 4.7391777 4.395089 -1.6687977 3.4413128 6.1041675 0.39253998 -1.2723178 -4.1620116 -6.7304616 2.4042742 3.2269144 -0.7514018 -3.8828735 0.7867702 -0.5765986 3.761161 -5.5571003 -5.243286 1.7367971 -4.010664 -7.2298684 -5.1966004 1.8615463 -2.6934614 6.9953465 1.0646497 0.77407944 3.4330688 -2.7610476 3.2306936 2.9944587 5.8804946 -0.061045296 -0.9091801 -8.88972 -7.438687 -1.6233907 -3.8497028 2.0126095 -4.5879498 -1.2978088 -1.2790831 3.5525637 -4.095911 -5.8402305 6.0708017 1.9116614 -3.577521 4.9326453 -1.109265 6.649573 7.321265 -4.2316875 0.22392769 3.4525008 -5.491018 0.07559888 -5.1958847 0.69105756 -4.930765 -2.176319 3.7749894 -2.9171524 5.8502746 -1.8234377 -2.2674956 -3.395627 -3.864474 8.08991 9.5696335 -0.8607791 -1.4307644 -1.9578022 -0.5956459 -9.1385145 -11.88436 -3.102484 1.2088183 2.0617383 3.7324803 -7.5105176 -11.056258 -1.4416101 10.950747 4.549188 3.8484738 -0.9056424 13.097845 -1.7384125 -4.913758 -13.207484 2.6027384 -3.5225058 2.311123 6.234256

Pelitinib is an aminoquinoline, a nitrile, a monocarboxylic acid amide and a member of monochlorobenzenes. It has a role as a protein kinase inhibitor.

-1.7184279 6.660909 -5.0692496 -6.061802 4.08691 -5.7644997 -12.417917 3.2763999 -6.0832067 2.5056598 11.534463 -8.193085 3.2376878 8.321102 5.0708923 -3.728224 7.1117916 0.90044755 -19.125544 8.249613 -5.874506 -4.3496017 -0.114928976 -10.597125 -2.0690064 0.7693086 1.1147646 10.139572 -1.9657829 -10.069552 1.5336748 -1.0365893 2.8672702 9.753411 4.846534 7.0351114 3.8119538 8.678113 3.3110409 -2.927789 -3.7427907 0.5939969 -0.6521512 -8.967169 -1.8975918 -2.7989109 8.983671 -8.3138685 0.13972986 5.2649374 9.983149 0.69829965 7.753356 6.4827375 -1.5128963 -0.36152932 -1.6521492 -3.4138422 -6.6907287 -4.518815 -1.7655549 1.2487026 0.6219316 7.6876607 -2.4124236 3.522024 2.31297 -0.38121122 -0.82045954 3.2214267 2.609483 3.3784995 -5.6500077 0.6456908 -8.032712 1.8816307 -5.0610747 7.5788946 13.684962 12.115394 0.376897 -3.5673892 -1.1508882 6.455685 0.35528308 -1.9493444 -0.30067623 -1.0488465 13.487581 -3.0171916 -5.7865887 -7.3624363 -1.6416612 1.8624843 2.8442712 2.6124299 1.5401505 -1.3214581 -5.271694 4.274723 1.8452793 -6.1737885 -6.3038244 -2.0544617 -0.23376772 3.7467213 1.8302996 -5.669968 -0.69257814 6.1340256 -7.999342 -3.5786405 -8.025536 -6.099461 6.326915 -5.20526 1.1203064 8.305804 0.2900778 9.999719 9.308853 -7.894636 -4.4329777 -1.1339593 12.460906 -11.517855 13.734317 8.568221 -1.7987156 5.020015 9.870552 -4.123165 -14.597799 8.018891 12.485952 4.376214 -2.7361794 -7.922613 6.2001677 8.836939 -2.9442837 -1.5601001 1.4396936 3.421601 9.435009 -14.529098 -5.9401436 5.5464597 -11.853243 1.1016477 8.270126 -4.8411713 -12.709089 4.9337893 -0.74234605 -3.5991485 4.9233713 1.8464544 2.4339085 -9.512722 -3.485062 -0.7307109 -8.621348 -2.2151031 8.447312 -7.837584 13.066228 8.910339 -4.1096616 -2.835465 -2.565465 0.050428394 11.165966 -3.1807806 7.1117754 -6.7473345 6.803731 -1.3260076 -9.633755 -0.15469648 9.433625 0.16592242 -3.9549916 -1.9763823 8.410211 -0.23714449 -11.003325 5.7656126 -2.8713765 1.6389351 13.245876 -1.2437595 -1.606051 -2.797892 -2.8544216 -4.1800632 2.4324641 -2.6782196 1.5880976 -0.6780665 6.6597466 -9.055244 2.9396865 -0.111685425 -2.195557 1.4962938 -2.4921355 -2.20963 6.9011354 1.5734564 -6.1045218 13.597858 7.453721 2.4987993 11.379002 4.0477257 -3.876792 5.2277803 -3.1591084 -0.07508228 5.241355 -7.955757 -11.679747 -3.5797265 -9.371751 3.2329507 7.7039866 -6.9072046 2.6844811 -2.884564 0.9822614 14.023187 1.1229879 -6.474489 -2.9874897 4.541882 -1.0499792 0.6386237 0.22498225 -0.34744573 3.6121676 -7.030668 -2.0280647 0.7755269 -1.5554425 -0.0935031 7.3829393 1.174203 -7.505573 5.3441777 4.0628467 6.643167 11.28226 -0.38512212 -8.669445 -2.6032858 8.268379 -7.601287 3.8661726 -10.552337 -0.52650785 -2.7245946 -7.1904254 3.3662508 -8.229935 0.94005686 1.3500247 2.5289001 4.147224 4.2596626 3.7851806 -4.252544 4.304823 13.652876 15.494551 -8.256817 2.2458487 9.496319 2.8532088 -2.2121847 -14.51909 -8.1555605 -8.294466 9.281463 5.730959 0.18243344 5.985877 -4.8413672 5.3960233 -1.2035928 4.3953233 2.8361042 9.557667 -4.5541224 4.2721267 -8.610646 2.2779632 7.3632307 1.9297351 5.0849977

Val-His is a dipeptide formed from L-valine and L-histidine residues. It has a role as a metabolite. It derives from a L-valine and a L-histidine.

-2.4188187 3.0884788 -0.64753383 -4.99084 -0.9728028 -6.9359937 -2.4947152 1.7864754 -2.4411688 -0.76386356 2.722507 -6.419363 2.2140987 1.7690169 -0.12670398 -1.5898225 -1.9868572 0.023835286 -7.9747906 4.085579 -6.958622 -3.2041938 -2.1812534 -4.452247 -3.4149513 1.4158411 0.57294536 3.5295458 -3.061847 -4.5036964 0.93004847 -2.4683287 1.3282237 3.902797 2.7645214 2.8104465 0.31576875 2.1647856 0.5223622 5.1677966 -1.8852389 -0.81716824 -2.1419077 -1.652953 -6.2721915 -0.9628527 1.9654592 1.32373 -1.4798841 3.6826003 4.362614 1.7942076 0.5757969 2.813617 2.7349439 -0.5452791 2.6611185 0.0020498335 -2.189793 -2.87681 -2.50421 -4.072886 5.1948047 4.734528 -4.8206344 2.9266627 2.9676657 2.6227202 -0.2890456 0.08320352 -0.5605502 6.1668835 -5.667409 -2.6792755 -3.1590207 0.8431913 -4.786753 -0.16667542 1.5089016 7.191404 -2.8127182 -0.48076588 -0.31339395 5.058627 2.079169 -2.5700507 2.6937315 2.3809998 4.7550573 -0.0036724508 -3.048122 -1.7541794 -1.9169896 1.9268427 -1.559342 3.0049202 -0.2781765 1.9604877 -5.53515 0.063816264 1.1089748 0.6766609 -2.7099366 -3.391372 1.3504224 -3.954939 -0.89362645 -0.4963327 -1.820591 3.2332435 -1.979492 -6.5539093 -4.015058 0.37339458 2.2048361 -1.9332035 4.1178045 4.438455 3.7876732 4.4039035 1.7306087 -0.7703858 -5.224866 0.41326404 3.8457866 -4.935932 7.913117 7.1871862 1.3623782 0.54377025 7.9912663 0.79886943 -6.1640115 3.2445025 6.3527136 0.2687385 -1.9867685 -2.6407871 9.252972 1.863677 -1.1132655 -1.4987602 1.2770213 4.855037 7.1098084 -9.128977 -0.65938747 2.2677357 -5.77452 0.3081815 2.0626082 -0.27015233 -8.005042 1.2762746 0.10132234 -0.9074402 5.078033 1.8851628 3.645487 -4.181462 -2.9830935 1.6883072 -2.780493 -5.5697474 1.0104395 -7.0253735 7.65651 2.3660576 -1.5729997 -0.82552814 -4.0267353 2.9589052 3.0904143 0.012158699 -0.22381268 -3.8090346 7.0779724 5.126331 -5.682008 -8.208106 4.87586 -2.3327425 -3.2507224 0.925688 7.167512 0.5834333 -3.7285292 2.5358965 2.160082 3.5345016 9.503335 5.0296483 1.6998967 -4.91477 -1.8533162 -0.7456467 1.6721866 0.6048274 0.48439065 -3.266412 -0.59439635 -3.7313304 2.6662583 2.24171 -1.7111126 1.1112964 3.923599 1.799009 5.6021495 4.0486655 2.7305415 1.6192355 0.80333716 2.5544987 3.0345526 3.5774882 -4.1498775 2.7256763 1.9595311 0.28106368 0.1692207 -2.6437116 -4.5935054 0.40371424 -7.5687056 0.09621951 -1.3237169 -0.5439826 -3.1223018 1.8853198 -1.0820405 4.8868713 -3.7847211 -3.1582263 3.250474 1.8155903 2.1377344 0.37991303 0.7226802 1.0797551 1.4868181 -0.10058709 -1.2788137 -0.6446192 2.3124402 -3.0040512 -0.070306316 -0.14701915 -3.410742 0.8423048 4.808809 3.0512433 -0.41288885 3.005168 -4.086772 1.7642305 4.7953897 -4.2505956 1.7340796 0.34283778 -0.5127167 -2.7380748 -2.059105 1.8562521 -0.5147463 0.78488463 2.5153723 2.0438569 3.8486524 -1.7818111 -0.9286017 -0.23892322 1.0341259 4.7186475 7.3712387 -4.0145674 2.0598228 1.3545688 -3.1601772 -2.3261364 -2.855791 -1.6706719 -2.1375446 4.4717603 5.882783 -2.5143874 0.2916272 0.7546619 1.9932635 -2.7460322 8.080373 -0.353713 3.4538736 -5.2967453 -2.7292495 -4.1507664 -1.021661 0.06527807 2.6220248 1.3103783

15-methylhexadecasphing-4-enine is a sphingoid that is hexadecasphing-4-enine substituted at position 15 by a methyl group. It is a sphingoid and an aminodiol. It is a conjugate base of a 15-methylhexadecasphing-4-enine(1+).

0.79470575 5.166228 0.45546326 -6.7127132 -1.268601 -6.1893425 -3.371495 2.9898615 -4.8777585 2.7536273 5.090918 -8.412233 -0.16965958 0.73688006 -0.9482826 -2.2147567 -1.2206889 1.8202145 -10.403988 1.6628771 -5.382686 -3.551349 -1.8870955 -8.656497 -3.5695677 4.9410553 1.223594 7.997681 -4.0430903 -4.4047384 2.2428586 -4.1603465 -2.1901522 4.7268333 8.565718 4.7813306 -4.0327783 7.6183534 -3.5484893 4.1628885 -0.7524975 -6.5826607 -1.4528872 -1.888467 -8.3411455 0.1549187 -1.5426594 3.1159275 -1.1809461 6.1892524 5.251985 2.7118254 3.9262304 3.1286082 2.6109707 -4.3751073 1.786412 0.5447715 -0.2448308 -5.105371 -2.1597774 -9.157414 3.368919 10.2600565 1.8967236 0.97124094 2.657056 1.1472596 0.5905339 -3.0383196 0.6154885 2.0981433 -5.074222 2.223243 -2.779869 0.9481962 -2.552639 5.685468 1.6892354 3.5608885 -5.910275 0.3149323 0.5364557 6.1858034 2.2603984 -2.163619 2.6771414 1.5917773 10.756926 -4.2591248 0.44425747 1.4935654 2.9632287 -1.7582097 0.14249165 2.0680623 -0.8616547 1.9293263 0.54173684 5.01468 4.9862466 2.5733044 -3.7621238 -1.7655962 -3.6914756 2.0606942 -1.1008354 3.8022633 2.0192654 4.740993 -4.3405895 0.25264597 -7.5681224 -2.0904584 1.4592508 -1.4679787 -2.885925 4.071402 4.5344553 8.481201 7.923791 3.6245081 -4.5833836 2.1510005 2.4078712 -11.0457115 6.593103 10.098083 -1.885978 2.8485513 9.671022 -4.2431884 -3.4305797 2.2390876 5.5589504 -3.778164 1.4271934 1.8999208 11.360566 -0.7499909 -4.998592 0.5681131 1.4877924 4.7264957 8.612301 -12.444504 -3.9454274 7.623104 -6.7962146 0.033984028 1.462633 -1.7824762 -7.7034483 3.94189 -2.4182236 1.4202522 2.9215736 8.007333 9.765558 -1.5290589 -5.8177195 2.574678 -2.6396067 -6.3920407 4.8844724 0.70356196 5.686737 5.403697 -1.8480998 4.022943 0.13668102 8.206448 -1.0414753 -0.049927805 -3.0842755 -1.4199038 10.628418 5.2724185 -9.546941 -11.14115 0.53564644 0.6039653 -5.0058436 0.6885277 6.1679525 3.767927 -1.2054073 0.12930158 5.005795 7.463528 3.1635423 9.720846 -1.6628741 -2.7114196 0.7397092 2.0216844 2.019129 4.3742337 3.991845 0.56334865 -2.0259466 0.39003518 2.9463165 2.2979214 3.233821 -4.683425 0.3701415 -1.7405854 2.2551217 -0.6109715 -0.5337876 -0.80391496 1.6468561 -5.392895 -1.1789465 0.25992906 -2.8753111 -0.17550611 6.2123466 -3.0407753 -2.6845067 3.0497906 -2.5447845 3.595549 -13.582788 1.7305144 -5.350841 0.7566196 -5.4311733 7.059705 1.0590459 2.690879 -3.5643384 -3.2380288 3.0195985 -2.0866866 6.9415727 -0.4741338 -4.2747498 -2.1286395 -2.6665163 -1.6827222 3.2939131 -2.684709 4.355843 3.8158138 -1.9691482 -2.3743763 -3.6689453 5.5519037 5.1872435 0.62452215 -0.496835 3.6644483 1.6648449 -3.4568887 4.840806 -4.254415 -4.7189283 -0.33348295 1.428654 -3.9363616 -0.9785498 -1.6504666 4.6527886 1.6644855 3.9496617 -2.378565 5.586115 -2.8989782 -2.94068 -3.4853907 -2.0321076 0.5503237 3.4305553 8.824774 -0.37008566 -0.9239179 4.908447 -3.3479748 -5.0042667 0.84573007 -2.1939726 0.83350533 8.312819 2.231844 -1.3239108 0.34495762 5.891495 4.650379 5.751683 1.5807093 5.4252806 -3.8620481 0.46177977 -6.5538735 1.411102 0.6311248 1.9379748 2.7013662

12-epi-deoxoscalarin is a scalarane sesterterpenoid that is the deoxo derivative of 12-epi-scalarin. It has been isolated from the sponge,Hyattella species. It has a role as an animal metabolite. It is an organic heteropentacyclic compound, a scalarane sesterterpenoid and an acetate ester. It derives from a 12-epi-scalarin.

7.193627 5.0477686 -1.3213509 -2.2377791 -4.5914674 -4.763666 -7.3095055 -1.1137369 4.915744 9.669699 9.933546 -7.443589 -3.2183502 14.624342 4.395043 0.45288506 15.771882 -3.4171085 -10.713914 5.0789313 -2.9613416 -14.600119 -11.397939 1.1568419 -10.642755 1.759057 -0.871667 16.972982 0.22980252 -7.4682903 4.135759 1.8516953 -2.0364213 6.9319606 13.845862 -1.8696189 -1.5313352 6.0209455 -4.9130325 -1.7735258 -8.179164 6.4235363 16.556711 -3.5530994 -2.6028917 -3.6166866 1.8954738 -0.8225364 -2.336468 6.997681 8.216837 -9.140322 6.951243 0.15730931 4.3955054 9.587609 -3.0225105 9.238414 -2.4839046 -0.97105896 9.884351 -8.781879 -4.6148305 16.32025 -5.724575 -3.6537657 3.8977847 3.8664367 3.468205 -4.9193525 -7.0308027 1.5842978 -8.936183 -0.81448776 5.2976966 -4.955728 -3.7333667 13.990265 4.885962 5.788465 -5.5451307 -2.1093068 -0.9655515 9.871072 2.1877038 -6.6488376 4.3990965 -7.058741 15.065615 -4.881137 3.4323268 -1.7017258 -4.560425 3.5622187 -3.4667394 4.9416895 1.8325078 4.38961 -5.998536 -4.961569 2.383133 -12.607561 -8.428619 1.5952909 8.122768 7.432072 -7.1889744 -12.737293 -3.9093475 10.352676 -9.848546 6.839742 3.3749049 -1.173794 10.509475 -7.7862835 -0.5499427 -1.1615041 8.389832 10.29393 3.9361546 4.9707475 -3.7651956 -3.0633044 11.401456 -16.170118 13.187583 3.76256 -4.4799633 9.787642 1.2458314 2.5165133 -11.698342 5.2820783 11.8496475 6.252274 4.3232594 2.5869746 11.86425 10.809834 -5.966788 0.25694674 1.6832256 5.309583 3.5876708 -8.118069 -8.165748 7.479958 -6.638507 -1.492 -5.256924 -1.462156 -8.180951 3.145809 6.6568627 -1.3931103 7.0524616 6.4979544 11.21785 -5.760964 -8.916008 3.2249155 -6.4958835 -4.8287425 -12.786152 1.0904051 12.84099 4.888451 -10.361734 -4.9725504 4.2287283 9.031961 0.954812 2.867604 -4.724029 -3.4485795 -2.2483032 9.517164 -2.61958 2.5141058 -6.0199547 5.6920285 -10.347297 -1.1917132 4.7178154 -1.0876907 -6.332158 0.3858087 2.16557 1.354541 9.325149 5.2186713 4.74605 -5.311802 5.9011116 1.0283155 8.239685 -1.7694601 1.9676793 5.824754 3.3928628 2.0391471 5.7491593 11.683281 4.5527735 4.9781804 7.253518 0.3534348 4.0927925 7.841036 1.0930896 -3.1290836 -8.4038105 -9.177125 1.3275783 4.1303945 1.2464991 -3.883179 0.84739935 2.344449 6.563991 -6.2984123 -6.394898 -0.4326174 1.0500106 -11.561091 -4.429402 2.683047 3.3406122 8.149658 -0.7550425 0.6731688 5.1049304 -3.444581 2.213193 4.90681 5.050169 -0.451146 -4.4540286 -11.548563 -7.192679 0.6524459 -7.109286 2.7558236 -6.245727 -2.575918 -0.26647794 6.6192513 -5.7118435 -7.6996255 1.2989045 2.6049604 -3.6908782 0.32255864 1.1503514 11.163244 5.015529 -7.2854114 2.494479 0.06294055 -10.171652 1.7795942 -6.5398865 -1.1819489 -5.912187 -5.883511 1.8992254 0.33563837 6.6388903 -2.2610307 1.3022108 -3.3249807 -2.8614688 12.235295 8.781852 -0.6408005 -2.352227 0.488853 -2.543571 -5.231253 -12.939203 -4.1915264 -0.1508485 1.6286561 0.13445196 -8.491579 -12.897484 -1.3588872 10.90633 5.10836 6.153654 -1.8317962 16.41468 5.3992143 -4.5769725 -16.791376 1.8085481 -4.311032 1.0412873 8.26459

Tetralin is an ortho-fused bicyclic hydrocarbon that is 1,2,3,4-tetrahydro derivative of naphthalene. It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a naphthalene.

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8-HDoHE is a hydroxydocosahexaenoic acid that consists of 4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 8-hydroxy substituent. It has a role as a metabolite.

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Beta-D-Galp-(1->3)-GalNAc-OH is a glycosyl alditol derivative consisting of beta-D-galactopyranose and N-acetyl-D-galactosaminitol joined in sequence by a (1->3) glycosidic bond. It is a glycosyl alditol derivative and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-D-galactosaminitol.

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1-(4-methoxyphenyl)-2-{[4-(4-nitrophenyl)butan-2-yl]amino}ethanol is a member of the class of phenylethanolamines that is phenylethanolamine in which the the phenyl group is substituted at the para- position by a methoxy group, while the am no group is substituted by a 4-(p-nitrophenyl)butan-2-yl group. A beta-adrenergic agonist that has been used illegally in China as an animal feed additive to as a growth promotion to enhance the the lean meat-to-fat ratio for livestock. It has a role as a beta-adrenergic agonist and an animal growth promotant. It is a member of phenylethanolamines, a C-nitro compound, a secondary amino compound, a secondary alcohol and an aromatic ether.

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Imiquimod is an imidazoquinoline fused [4,5-c] carrying isobutyl and amino substituents at N-1 and C-4 respectively. A prescription medication, it acts as an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. It has a role as an antineoplastic agent and an interferon inducer.

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Styrene is a vinylarene that is benzene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species. It has a role as a mutagen, a plant metabolite and a mouse metabolite. It is a vinylarene, an acyclic olefin, a volatile organic compound and a member of styrenes.

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N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an angiogenesis inhibitor. It is a piperidinecarboxamide, a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide and a secondary carboxamide.

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(R)-3,5-bisphosphonatomevalonate(5-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-3,5-bisphosphomevalonic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (R)-3,5-bisphosphomevalonic acid.

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Colpol is an organobromine compound that is 2-bromobenzene-1,3-diol substituted at position 5 by a (2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl group. It is isolated from the Red Sea alga Colpomenia sinuosa and exhibits cytotoxicity towards P388, A549, HT-29 and CV-1 tumor cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, an organobromine compound and an aromatic ether.

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Sulfacetamide sodium anhydrous is an organic sodium salt that is the monosodium salt of sulfacetamide. It has a role as an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antimicrobial agent and an antiinfective agent. It contains a sulfacetamide(1-).

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Adenine arabinoside is a purine nucleoside in which adenine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It has a role as an antineoplastic agent, a bacterial metabolite and a nucleoside antibiotic. It is a purine nucleoside and a beta-D-arabinoside. It derives from an adenine.

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