CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
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25,244,316 | 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. | 1.1220357 14.683107 2.8482776 -0.24512786 1.4851665 -21.462688 0.30418193 6.988519 11.92429 2.7237406 4.6968026 -7.922341 -7.6866045 12.208942 2.3262033 -4.041221 3.5788417 -2.2117367 -25.354048 12.434037 -11.423712 -14.0017605 -12.7726555 -6.020641 -10.521659 2.136835 -0.20823233 8.564285 -1.9004673 -8.965821 0.205652... |
46,931,111 | 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... | -2.4162018 4.8512564 0.6176249 -0.83459187 -0.8987248 -17.924255 -0.041816924 2.236835 9.459622 5.6156955 2.311527 -4.5956726 -6.290425 4.91817 5.5193043 -4.7248273 2.1511977 -6.8616004 -18.530972 10.117919 -8.146613 -14.374783 -9.021316 -5.5745564 -5.726676 0.7939221 3.2894511 6.2023954 -1.5488564 -6.073175 -0.1910760... |
743 | 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. | -0.45798618 1.5937392 -0.97944957 -1.8013673 -1.047049 -2.7594686 0.10395634 1.9398652 -0.8634601 0.8261346 0.065829135 -2.6128128 0.044763565 -0.7234365 -0.5508002 -2.0852473 1.4973645 0.08164382 -3.2699642 1.5141386 -1.2357903 -2.2255852 -0.6823597 -3.4186244 -0.51494426 1.1649424 0.92718047 2.0266256 -1.8114111 -3.0... |
6,151,363 | 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. | 6.151383 5.9443207 -0.70836955 -5.2581706 -7.0433893 -4.5643396 -7.6242323 0.62379616 -4.836242 7.292254 14.609349 -6.7836194 7.0994678 9.865217 4.274933 -6.1657085 10.202276 -0.08905637 -10.813653 3.288501 0.11988409 -7.1193647 -3.652464 -5.2936325 -7.8129125 0.25829035 6.3338714 15.916761 -3.0212245 -8.490568 -1.4895... |
7,344 | 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... |
170,780 | 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 -1.3264... |
9,815,282 | 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... |
46,878,502 | 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-deazaribofla... | 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 -2.4... |
25,245,416 | 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... |
136,093,829 | 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... |
54,718,175 | 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 -0.4262... |
25,201,920 | 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 -1.81... |
27,210,083 | 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-th... | -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 -1.27... |
71,627,222 | (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 -7.497... |
68,360,929 | 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 ... |
5,281,266 | 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 ... | 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... |
31,257 | 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 -1.8... |
70,679,237 | 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-gluc... | -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... |
91,972,300 | (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 metab... | 10.015909 11.135011 4.162355 -22.395575 10.351416 -12.443373 -9.204426 21.604937 -19.8744 12.082706 15.31622 -35.683582 0.15414762 -10.242602 -8.850677 -10.364021 -8.712529 20.291174 -29.604826 -4.4199924 -20.605227 -14.077629 -3.0194213 -47.893066 -8.901366 36.738 1.2326229 31.397669 -18.914467 -17.369463 6.427369 -16... |
5,283,820 | 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-... | 6.4228187 5.6569247 -1.6054156 -3.429768 -4.4412456 -7.688388 -4.2681093 0.38934827 2.0595276 9.296949 5.735648 -7.8496013 -2.1539958 9.504089 1.0971744 1.1794685 9.860154 -3.413255 -11.366679 6.9448028 -8.345325 -9.601378 -8.974363 -3.042824 -10.467501 3.6900947 2.6614344 16.25728 -0.9890236 -6.9848156 1.1532404 2.506... |
132,282,054 | 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 pyrrol... | 5.35371 7.4443483 -2.7299082 -2.334159 -4.9646897 -4.2872677 -8.647215 -0.3056546 3.4953551 4.508542 6.733584 -4.2422557 -0.9073738 12.88863 -0.054345764 -1.6326371 10.924768 1.454245 -7.537652 4.0348296 -0.6862235 -7.682654 -11.079092 -0.30309528 -7.284294 -2.1893015 -1.2493635 11.808527 -0.11232501 -2.6000435 2.72705... |
5,464,366 | 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 ... |
121,596,206 | 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 -1.26028... |
6,926,378 | 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 0.490... |
53,493,446 | 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 meta... | 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.... |
129,626,670 | (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. ... | 5.665637 6.8440814 -2.4733353 -1.5185686 -5.410509 -6.071026 -5.525908 -0.24234039 -0.62371904 6.5844345 6.8105645 -4.971288 1.3482108 9.525813 0.9152417 -1.6589363 9.103513 0.41276836 -7.7215347 5.9985266 -4.8728776 -6.6271076 -6.056068 -4.1513605 -5.9782863 1.0188409 1.857219 12.7129545 -1.2677052 -5.669587 -1.572571... |
450,233 | 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. | 5.7820816 8.640543 -3.9394755 -7.1942883 -3.4049594 -3.5994136 -7.8848844 7.0513706 -6.762402 3.469213 3.4606376 -9.550824 -4.913432 6.502369 -4.158338 -1.8300723 10.434026 1.9026709 -3.0813744 7.267311 -5.764539 3.2133055 -12.846683 -12.791265 -0.022276059 0.6364971 3.5384352 12.442948 -7.4898243 -5.330781 -0.82107824... |
11,293,291 | 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 b... | 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 0.148... |
7,248 | 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 0.4206... |
11,507 | 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... |
122,198,210 | 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... | 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.... |
3,083,664 | 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 con... | -0.32942513 2.495135 -2.332957 -3.776158 -3.3279572 -2.1365366 -1.4359505 1.7675439 -0.58447665 1.1949246 4.363636 -8.01321 0.48393393 8.215644 0.81164956 -2.7718453 0.47955716 -1.3195189 -7.2888002 2.8284383 -5.498833 -2.2467804 -4.909997 -2.711175 -2.1817503 -0.88309824 0.3154777 6.237084 -2.5254939 -3.7728071 0.7659... |
91,855,345 | [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. | -3.2503183 23.190853 12.926127 2.0231392 4.524179 -57.249104 5.130649 -1.7736669 36.31876 8.732864 -4.644621 -15.139279 -26.269205 22.372343 13.881166 -5.4304686 13.822812 -20.88166 -69.825325 31.126764 -14.727573 -42.16335 -29.371767 -14.563077 -30.190649 9.523171 4.8852706 14.821423 5.7622995 -17.341627 3.7355995 -1.... |
10,415,411 | 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 an... | 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... |
6,971,044 | 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 -... |
5,793,932 | 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 hy... | -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 -1.852... |
129,320,442 | (+)-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... |
11,694,896 | 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 r... | 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 0.0... |
121,513,832 | 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 pyri... | 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 0.2248... |
6,857,593 | 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 -0.5740... |
91,828,283 | (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 mono... | 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 1.0... |
6,445,562 | 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 ... |
7,408,625 | 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.... |
42,608,345 | 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 2.242858... |
10,025,733 | 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-scal... | 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.... |
8,404 | 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. | 2.3566058 3.9386697 -1.7305715 -0.66577667 -1.0500462 -1.5433272 -4.096278 0.80742604 -2.873904 1.5386791 2.7501848 -1.8772558 0.38945365 4.460985 0.8960452 0.34421855 2.8973835 0.9614063 -1.1111661 2.5193326 -2.994617 1.191196 -2.2037203 -1.7235581 0.017818272 0.5733527 -0.9689587 4.9445806 0.1277279 -0.9479382 0.4028... |
11,976,798 | 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. | 4.871362 11.005949 0.8482323 -6.0439653 -3.5857503 -6.6538253 -7.975394 0.8058215 -12.526258 8.889466 14.9538145 -6.794716 5.8412185 4.3773627 3.5502198 -4.1698966 7.585712 6.296368 -14.885841 4.8317814 -0.8734275 -2.579116 0.46840766 -8.772424 -7.435975 5.218763 4.502313 13.193514 -5.5095468 -7.0908337 -0.46969247 -5.... |
54,333,164 | 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. | -3.4191427 8.525084 4.7530046 -5.1311316 -2.3835864 -16.677786 -1.1956928 -0.16462728 4.238909 2.2367458 3.7209225 -6.518236 -6.88286 4.2201753 1.3915694 -1.1340503 1.829107 -5.59603 -18.972319 8.382803 -7.228265 -10.967654 -6.780109 -5.876263 -6.2472157 2.2014813 3.234273 5.031751 0.6751786 -7.016735 3.3352728 -4.5692... |
71,751,093 | 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-adrenerg... | -1.5373291 7.8124976 0.03414288 -6.21952 2.1916914 -8.103786 -7.9637213 3.9842644 -6.325887 2.8139114 10.010396 -9.93721 1.9409986 7.028992 3.475136 -1.7980436 -2.14222 0.48000923 -9.680438 5.2854156 -8.138462 -5.008657 -1.0655469 -9.262338 -2.9196484 0.8957431 0.2034421 9.003479 -4.169396 -4.7478914 -0.32313597 -3.388... |
57,469 | 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... | -0.7517638 6.188456 -2.4559104 -3.5916634 1.2789458 -6.1383257 -8.481839 4.2984033 -1.6019051 2.598316 5.2335978 -9.036478 -1.1099482 8.750059 2.377131 -2.0810602 0.72109574 -0.11504853 -10.78009 2.4216928 -5.9535713 -0.30613112 -4.232395 -4.0044785 -2.2197962 -1.2660296 -2.6193056 5.855148 -0.8690872 -5.2938375 1.4479... |
7,501 | 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. | -0.24341837 3.2833178 -0.909151 -1.244024 -0.33024943 -2.0042639 -4.0632105 1.3706391 -3.5850601 2.5060942 2.7789328 -1.2160088 1.7623125 3.540125 1.6104515 -0.8565208 2.2728345 -0.39136502 -2.8328722 1.9774648 -2.2575197 0.5015516 -0.22584717 -2.5167432 -0.93069625 -1.4217589 -0.26305076 2.9177523 -0.87892586 -1.57949... |
3,025,986 | 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 ... | 3.439608 3.6084795 -2.229626 -4.71111 -1.0772392 -0.64282817 -5.4975743 3.9302385 -2.5731328 3.9556928 5.2862735 -3.646362 2.3904376 8.178167 2.275379 -2.4615495 7.6528597 0.9238846 -8.058245 4.5604305 -6.688619 -1.9153398 -3.9578867 -6.9105005 -5.9589305 -0.57436025 1.6581099 9.148252 -4.9584947 -3.115975 1.408045 4.6... |
86,289,951 | (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 ac... | 5.0447087 4.48005 3.9391177 -2.2210722 -2.0936744 -6.192479 0.7612882 6.260577 1.8205341 5.58923 5.8058343 -2.188525 -1.5729803 1.2493169 -0.77001953 -4.8227334 2.4500406 0.08085269 -6.062152 2.6509712 -8.145404 -6.1962423 -5.512287 -4.6252747 -6.988431 1.8622429 0.9397481 5.397191 -3.9583952 -4.0294223 -3.9011157 -1.9... |
21,592,366 | 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 metabolit... | -4.2314243 -0.4207972 -1.5117693 -3.7485507 -0.74561185 -6.334987 -4.3769636 2.5457098 -2.488122 2.3970819 7.0289197 -8.762134 2.7965934 13.468121 8.600627 0.55764174 6.6619554 0.8554479 -14.507852 3.751769 -4.611616 -4.029031 1.9452443 -8.421423 0.38535863 -0.18448055 -1.669605 11.209169 -2.3421752 0.11268914 0.234709... |
4,022,878 | 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-). | -1.8465936 1.8807904 -2.5080771 -0.96719193 0.39059427 -5.860102 -3.4258502 2.2231624 -1.8474177 2.6616328 4.506622 -4.482309 0.60977405 2.0917802 2.7556436 -3.4287984 -0.36474416 -0.5818209 -7.570782 2.6219854 -3.987963 -1.7931376 -0.3255926 -2.9884558 0.14713857 -1.3476157 -0.9187318 3.404971 -3.0728397 -3.648685 -1.... |
21,704 | 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. | -0.2881645 7.4702234 1.4224585 -1.785959 3.288999 -12.076473 -5.7704377 4.6919193 6.539248 4.591964 3.2804134 -9.025625 -4.3060484 8.994462 4.551634 -1.2088127 2.348444 -2.9713867 -15.951278 4.8284225 -6.1399183 -5.2686834 -10.052699 -3.0373433 -5.5870776 0.46675655 -2.386593 4.5572724 1.3798842 -6.27514 3.1803656 1.81... |
7,048,523 | 5-ammoniolevulinate is the zwitterion formed from 5-aminolevulinic acid by transfer of a proton from the carboxy group to the amino group. It is the major species present at physiological pH. It is a tautomer of a 5-aminolevulinic acid. | 0.6063582 0.87955576 1.5654941 -2.6746178 -0.71504676 -2.9029195 -0.45069912 2.5852375 -0.94392705 1.8369936 2.3017278 -1.8614104 0.15676638 -2.4228916 -1.5000092 -2.976819 -0.20092437 0.29508004 -1.6419308 0.5241574 -3.2902153 -2.96787 -2.5447435 -3.3549006 -0.14818719 2.6185157 1.8196912 2.2443984 -1.3947184 -2.91337... |
11,966,146 | (R)-3-hydroxybutanoyl-CoA is the (R)-enantiomer of 3-hydroxybutanoyl-CoA. It has a role as a mouse metabolite. It derives from a (R)-3-hydroxybutyric acid. It is a conjugate acid of a (R)-3-hydroxybutanoyl-CoA(4-). | 4.6191096 20.697096 3.6428092 -5.637785 6.1067033 -25.055733 -2.2638419 14.10611 6.310443 12.272082 13.746254 -13.970371 -1.8712637 9.686697 5.8859124 -6.8466015 7.423776 -2.2043767 -33.897346 15.160817 -19.82751 -18.55556 -18.9235 -14.971049 -16.477436 5.4780116 4.3476076 17.6313 -6.5130973 -13.811185 0.49322742 -0.03... |
11,343,839 | [alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)... | -2.211429 23.804169 10.493496 -0.52396005 4.5605135 -53.133186 5.610936 1.5535604 29.4404 10.940753 -1.3913409 -16.351395 -24.927816 20.46756 12.079653 -6.879046 13.152245 -17.167238 -64.55018 30.816362 -17.70303 -36.474403 -28.091274 -16.212048 -27.080273 11.210158 3.9731934 17.525074 2.351489 -13.905018 3.9115005 -2.... |
70,679,055 | 15-methylhexadecasphinganine 1-phosphate(1-) is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphinganine 1-phosphate, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is a conjugate base of a 15-methylhexadecasphinganine 1-phosphate. | 3.1180985 6.152399 2.3624437 -6.58634 0.43165386 -8.113434 -2.2909591 6.0284834 -3.0551236 3.4293911 7.086182 -9.77005 -1.322278 -0.19368188 -1.7950015 -3.9444876 -3.9126258 2.202852 -8.8499565 1.1153598 -9.562589 -5.589863 -4.4305954 -9.934833 -4.7768874 6.4350777 0.71185327 7.3884106 -5.0556245 -5.6110153 0.5514972 -... |
10,184,665 | Vilanterol is an dichlorobenzene derivative that is used in the form of its trifenate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is an ether, a secondary amino compound, a member of benzyl alcohols, a member of phenols and a dic... | -2.7711322 7.5012326 -0.82056516 -8.202536 4.3884177 -4.123572 -9.042767 4.243997 -5.336784 1.3798883 8.908022 -8.766622 -0.0076008365 5.807 3.0314555 -1.9041481 1.5272346 2.159703 -16.383295 4.789157 -9.0327 -6.812013 -1.0162041 -14.290758 -2.0451238 5.1105475 0.79353064 13.604071 -4.925947 -4.6455584 -1.3543355 -4.83... |
25,245,226 | 8(S)-HPETE(1-) is a HPETE anion obtained by deprotonation of the carboxy group of (8S)-HPETE. It is a HPETE anion and an 8-HPETE(1-). It is a conjugate base of an 8(S)-HPETE. It is an enantiomer of an 8(R)-HPETE(1-). | 5.315312 7.686499 2.383109 -6.273539 -2.5776873 -7.434217 -5.3107057 2.6354766 -8.949687 7.7275662 11.9597845 -6.5550632 4.8772 2.9395332 1.8846728 -5.016567 4.5690427 5.63296 -12.185723 3.4532993 -3.7660246 -3.5855594 -1.3775533 -10.085342 -5.679242 6.4675555 4.407894 13.534619 -5.836115 -6.6709003 -2.3063073 -6.04793... |
9,799,506 | Xanthohumol B is a member of the class of chalcones that is (2E)-1-(3,4-dihydro-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one substituted by hydroxy groups at position 3 and 5, a methoxy group at position 7 and geminal methyl groups at position 2. It has been isolated as a racemate from Humulus lupulus and has be... | 0.38056618 4.3205013 -1.5150883 -4.228371 -1.1738598 -9.566157 -6.185922 1.513361 -1.7176628 3.280346 11.479467 -9.401839 1.8924584 11.319239 7.155542 -1.7253538 8.329008 0.6297506 -13.315422 5.977779 -2.4792144 -8.91809 0.6265361 -6.5463276 -1.4121497 -0.2244914 1.5373954 13.19877 -2.665958 -4.594791 0.79225546 -2.866... |
23,657,843 | Primary fluorescent chlorophyll catabolite is a member of bilenes. It derives from a bilene-b. It is a conjugate base of a primary fluorescent chlorophyll catabolite(1-). It is a conjugate acid of a primary fluorescent chlorophyll catabolite(2-). | -1.9256111 11.731656 -10.021607 -2.2632718 -8.637579 -2.386502 -6.168134 3.404816 -0.528857 2.4817574 3.7331376 -13.492233 6.5336976 23.698397 1.0553646 -5.5923944 13.628974 2.1773665 -20.671654 5.88029 -4.165895 -9.0538 -3.3228896 -11.565279 -7.8694077 1.1376661 1.9790219 16.135685 -6.792637 -8.138095 -2.672991 -2.542... |
15,938,971 | NAD(1-) is an anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen acceptor and a cofactor. It is a conjugate base of a NAD(+). | 4.2188864 18.548727 2.532648 -2.4267917 7.95803 -25.716732 -5.70721 11.924245 11.0487995 8.891321 8.801866 -13.984288 -7.001695 13.819725 7.6316643 -7.772675 3.9921584 -3.8981557 -29.926014 11.711259 -12.4081335 -13.871824 -18.888924 -6.2524943 -11.906864 3.7701929 -3.9924657 10.06934 -0.34107128 -14.752745 0.92513114 ... |
135,398,702 | 6-lactoyl-5,6,7,8-tetrahydropterin is a secondary alcohol, a secondary alpha-hydroxy ketone and a tetrahydropterin. It has a role as a mouse metabolite and a human metabolite. | -1.4743385 5.4868402 -3.5777633 1.1839656 -2.224963 -4.786988 -2.5226753 1.3368772 0.77739805 -0.20005275 0.9626118 -5.180048 -0.058105662 4.4228363 -1.8022249 0.37921226 0.5507822 1.2143555 -8.674761 3.4407399 -5.461025 -3.555519 -2.4673147 -3.5988982 -4.525422 0.7407743 -0.29303107 2.3206756 -0.73583305 -2.3928049 0.... |
18,717,148 | 4-[4-(3,5-dioxohexyl)phenylcarbamoyl]butyric acid is a carbamoyl derivative of butyric acid which includes a 1,3-diketone functionality. It has a role as a hapten. It derives from a butyric acid. | -1.3421285 3.3361664 -0.37029004 -6.206004 0.04376315 -6.5546675 -2.3684301 5.6417794 -3.552828 2.9891381 2.8753116 -5.4054174 2.4785316 -1.3464878 0.44752538 -4.6046586 2.9833922 1.2795132 -7.1902027 2.4609134 -4.4057026 -6.3795457 -1.881359 -9.5088625 0.5157595 2.2779384 3.185081 7.14723 -4.6310797 -7.2373347 -2.4899... |
9,834,954 | Leu-Ala-Gly is a tripeptide composed of L-leucine, L-alanine and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a glycine. | -0.26014337 2.5225818 -1.0270922 -6.59679 -1.2469304 -6.661278 -0.25702173 2.6215374 -2.8790865 0.25045666 2.787487 -6.5039406 0.65208054 -2.0919423 -1.9885402 -3.5747468 -1.4223225 -2.1689487 -6.6624613 3.6753578 -6.4709687 -4.5972867 -2.14177 -5.7758284 -2.9052672 0.9451697 3.9449222 3.7089114 -3.1417074 -5.717533 1.... |
6,950,578 | L-m-tyrosine is a hydroxyphenylalanine that is L-phenylalanine with a substituent hydroxy group at position 3. It has a role as a plant metabolite. It is a hydroxyphenylalanine, a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of phenols. It is a tautomer of a L-m-tyrosine zwitterion. | -1.3101219 2.3096576 -1.1940947 -2.852371 0.633865 -5.4199123 -2.1119053 2.2508981 -2.9260917 0.87145114 3.3187158 -5.1892004 0.9376669 2.7770004 1.3576436 -1.0808387 0.31134298 0.11349319 -6.371316 3.1035995 -3.7045 -3.295046 -0.77670133 -4.3318806 0.53909934 0.6602689 -0.2953993 2.4350533 -2.203125 -2.8269868 -0.6887... |
446,495 | Alpha-maltotetraose is a maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. | -2.9532309 12.824915 7.7056723 -0.077814355 1.3148804 -32.956497 3.1977718 -1.0378191 20.395615 6.4080744 -2.0606475 -9.226906 -16.608387 13.703594 8.677607 -4.612107 8.789902 -13.16673 -39.85211 18.600468 -8.945193 -22.583794 -17.574253 -7.9368277 -15.516135 4.2845516 2.85746 9.212511 2.8561313 -8.101251 3.4381232 -2.... |
11,078,843 | (-)-dehydrodiconiferyl alcohol is a dehydrodiconiferyl alcohol that has (2R,3S)-configuration. It is a natural product isolated from several plant species including Aglaia foveolata, Viburnum erosum and Rosa multiflora. It has a role as a plant metabolite. It is an enantiomer of a (+)-dehydrodiconiferyl alcohol. | -3.1463351 5.275199 0.36044097 -2.5286083 -0.2549903 -9.815886 -7.2564063 -0.60687286 -1.9327016 4.124062 10.897194 -10.297699 1.0592414 12.993115 7.834267 0.29920462 5.597432 0.6735227 -13.524896 7.731468 -2.5811546 -4.161806 -0.027410328 -7.845716 -2.5431252 2.0023034 0.6877204 12.817245 -1.9281908 -2.5973978 3.49777... |
447,865 | Epothilone D is an epithilone that is epithilone C in which the hydrogen at position 13 of the oxacyclohexadec-13-ene-2,6-dione macrocycle has been replaced by a methyl group. It has a role as a microtubule-stabilising agent. | 4.243395 7.6566997 -7.1273174 -2.9206038 -5.903765 -4.813111 -7.1824274 0.7669063 1.7806944 8.459062 4.9335475 -6.0513825 -1.5139891 18.017258 3.4861274 -2.607084 11.785306 -2.006654 -13.985819 6.159733 -3.868116 -12.559423 -7.408382 -2.145366 -8.6930065 2.2552757 0.57192177 14.758 -0.55560076 -7.8010826 2.3196225 1.77... |
70,678,743 | Largamide D is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and ... | -11.4831 10.66753 -10.216245 -9.705667 -9.000486 -25.441233 -4.61203 3.3046842 -4.453828 4.61685 6.1303034 -27.532602 -2.0852227 14.215124 -2.8986645 -3.3855867 5.2361856 0.3630561 -31.844336 12.438952 -25.74526 -18.436985 -10.605259 -20.616314 -10.880052 4.1867347 6.5426903 24.956648 -10.875769 -15.364853 3.7288048 -1... |
74,688 | (5-hydroxyindol-3-yl)acetaldehyde is an aldehyde that is acetaldehyde substituted by a 5-hydroxyindol-3-yl group. It has a role as a mouse metabolite and a human metabolite. It is a member of hydroxyindoles and an indoleacetaldehyde. | -2.5141137 2.2090757 -1.4617953 0.087130055 1.0879545 -4.8260145 -2.8223593 1.9705698 -2.7539248 1.5916133 3.3578722 -3.4489868 2.5938842 6.1412306 3.934702 -0.6516335 3.459102 1.9812866 -6.8288107 2.8767679 -2.3845544 -2.6979342 0.16921096 -3.812274 -0.0392127 -0.61582214 -0.0056323446 5.241669 -2.4453146 -1.3525501 -... |
2,723,897 | Cholesteryl acetate is a cholesterol ester obtained by formal acylation of the hydroxy group of cholesterol by acetic acid. It has a role as a human metabolite. It is a cholesteryl ester and an acetate ester. | 6.32276 5.0459323 -2.7868264 -5.087093 -5.825326 -7.9315495 -6.930928 -0.72344935 1.5974581 9.683772 6.6088943 -8.220321 -0.9479733 11.002727 1.9195836 0.7096394 7.726529 -4.3533354 -9.150948 6.3876467 -9.302946 -9.142561 -10.463592 -3.3251226 -10.73778 1.842529 1.5502075 19.112453 -2.0484762 -7.099208 2.2931435 1.5368... |
151,452 | L-arginine 2-naphthylamide is an L-arginine derivative that is the amide obtained by formal condensation of the carboxy group of L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-arginine derivative. | -1.404917 5.1717606 -4.462247 -4.8932514 3.2942512 -9.041657 -7.913086 4.4270988 -7.7469664 5.0628605 5.340427 -9.817262 1.862348 -0.7152979 0.88997185 -4.0585384 0.99892193 -0.61970794 -11.134145 3.8642309 -5.837696 -1.4221766 -0.7025263 -7.196231 1.2028567 1.1291534 -1.1639265 5.8044615 -5.31421 -7.2906065 -1.3393308... |
442,360 | (-)-alpha-curcumene is an alpha-curcumene that has R configuration at the chiral centre. It has a role as a metabolite. It is an enantiomer of a (+)-alpha-curcumene. | -0.7349509 2.3001585 -2.2812903 -4.26573 -1.5677907 -2.8039777 -3.538091 2.133723 -3.2288368 2.9817991 3.8354223 -5.2712483 2.4162228 4.748415 2.2366989 -2.0696895 0.47718233 -0.6359769 -5.927576 -0.15807676 -1.8975987 -2.0874505 -0.65535986 -5.2869797 -0.6822024 -1.2271771 0.4638816 7.849867 -2.3144326 -3.7007618 0.06... |
11,002,245 | (-)-Alstolucine B, (rel)- is an alkaloid, an organic heteropentacyclic compound and a methyl ester. It has a role as a metabolite. | 3.9608152 8.061836 -2.6682553 -2.5723982 -3.5324228 -6.482195 -9.340539 -1.3188257 -0.82697284 2.8626494 5.3006544 -4.4985466 1.366112 7.9510164 1.4548965 1.2516807 8.070107 2.3276916 -5.6078224 5.601697 -1.7278266 -0.8811724 -4.2837763 -6.1465087 -3.7816298 -2.935834 0.43770552 9.753315 -3.3697066 -4.0427847 -0.446551... |
1,794,425 | 5-O-cis-caffeoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of cis-caffeic acid with the 5-hydroxy group of (+)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a cis-caffeic acid and a (+)-quinic acid. | 2.0967226 6.038421 0.237904 -4.5751243 -3.3403218 -11.546658 -1.9822829 1.0715284 1.8905649 4.3795896 8.064542 -5.932843 0.69700193 6.435884 4.7611675 1.5834727 7.566475 -1.5150399 -13.422522 8.054984 -2.897129 -10.748835 -3.32883 -5.518831 -3.149127 -0.27853823 4.2073197 9.486864 -1.6228986 -4.0989327 0.22761038 -2.74... |
441,109 | DTDP-beta-L-mycarose is a dTDP-sugar having beta-L-mycarose as the sugar component. It has a role as a metabolite. It is a conjugate acid of a dTDP-beta-L-mycarose(2-). | 4.9681206 12.841215 -1.6421759 -0.24505559 -0.94158655 -14.381407 2.4705653 7.231966 11.797614 4.3913226 6.7649355 -7.829723 -4.4218674 16.018911 3.0807242 -0.83309484 9.836258 -1.5677165 -24.728535 12.323748 -7.5659704 -15.133564 -12.022238 -2.091599 -10.042743 0.30092037 -1.28492 11.994928 -1.2393651 -9.26875 1.34415... |
20,287 | Sulfisoxazole diolamine is an organoammonium salt obtained by combining equimolar amounts of sulfisoxazole and diethanolamine. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has a role as an antibacterial drug. It contains a sulfisoxazole. | -1.5196553 6.2921467 -2.0943773 -5.1210613 3.1891062 -4.681177 -6.151729 5.441407 -2.8970265 4.509778 7.345167 -8.576767 0.14302728 8.020357 4.2651916 -6.5806866 2.473336 -2.3975012 -12.565868 5.361781 -7.5349827 -4.819557 -3.4704413 -7.6071515 -1.23472 1.4888632 1.5166041 7.0667887 -5.467075 -6.9444885 -0.76279277 -1.... |
86,289,077 | Polysorbate 20 is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a dodecanoyl group. It has a role as a nonionic surfactant. It is a polysorbate and a dodecanoate ester. | 2.753224 8.621843 4.3862906 -8.799774 2.1006382 -6.118403 -4.827844 4.4606085 -1.8601031 5.6018963 6.000746 -7.389997 -2.7804298 1.1142514 -1.3017093 -4.199843 1.5697131 3.2397943 -16.034248 4.6698246 -8.236457 -7.708262 -5.289524 -15.265618 -7.5451126 6.371111 0.21964487 14.758251 -6.3843374 -7.3992596 3.0810509 -5.44... |
52,951,893 | 7-deacetyl-7-benzoylepoxyazadiradione is a limonoid that is epoxyazadiradione in which the acetyl group has been replaced by a benzoyl group. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a benzoate ester, a cyclic terpene ketone, a member of furans, a limonoi... | 4.0051365 9.74084 -2.9714906 -3.676288 -4.6974125 -8.845288 -10.2453165 2.7675753 0.4431296 11.141712 11.680015 -7.5977597 -3.088627 13.024987 6.7888746 -4.336214 15.97776 -1.0861926 -17.323565 4.5739374 -4.486143 -16.689608 -7.365505 0.19477218 -6.113449 1.1233872 -1.6463442 16.301819 -1.2951628 -11.648555 -0.21037732... |
25,202,871 | Quercetin-7-olate 3,4'-bissulfate(3-) is a flavonoid oxoanion arising from deprotonation of the sulfate and 7-hydroxy groups of quercetin 3,4'-bissulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,4'-bissulfate. | -3.3976033 2.4353714 -2.3265362 -2.7736201 0.9690465 -14.204928 -7.0142035 5.59128 1.7693163 2.4270465 12.221333 -11.816228 -2.7543871 14.542771 10.397199 -5.3737106 3.0954597 -1.6104507 -17.276688 8.317838 -9.500851 -8.196372 -0.7982724 -8.126445 1.0524422 -2.4140718 -0.9988955 9.293334 -8.383818 -1.9375442 -3.9138513... |
5,365,880 | Rhodopin is a carotenol having the structure of 1,2-dihydro-psi,psi-carotene with a hydroxy function at C-1. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. | 11.364017 6.5528736 3.3435707 -13.726146 -11.414324 -10.980618 -12.863558 4.152959 -13.170154 18.830788 25.05175 -8.969548 17.33543 7.537993 9.724591 -14.08993 17.18391 0.37401807 -22.93944 -0.42795756 0.76090086 -10.591684 -5.082656 -17.821743 -15.224316 -1.0920463 16.538809 32.28594 -8.666781 -15.102103 -4.535635 2.0... |
3,083,619 | Tremuloidin is an aryl beta-D-glucoside that is salicin in which the hydrogen of the 2-hydroxy group is replaced by a benzoyl group. It is found in the leaves and bark of willows and poplars. It has a role as a plant metabolite. It is a member of benzyl alcohols, a benzoate ester, a monosaccharide derivative, an aryl b... | -2.1127322 9.271138 1.8073437 -3.2446065 0.47188392 -14.474226 -6.039164 2.7349167 1.4252738 4.191468 3.6484268 -4.624011 -2.994413 7.811138 5.5985217 -3.4472556 4.856416 -2.0729454 -17.202719 8.4213085 -5.1912403 -6.537812 -4.3520064 -7.641246 -3.8529625 -0.6750349 -0.33595514 8.160342 -0.542684 -5.537012 -0.22909282 ... |
86,031,027 | 9,10-epoxy-17-hydroxyoctadecanoic acid is an epoxy fatty acid that is 9,10-epoxyoctadecanoic acid (9,10-epoxystearic acid) carrying an additional hydroxy substituent at position 17. It is an epoxy fatty acid, a hydroxyoctadecanoic acid and an (omega-1)-hydroxy fatty acid. It derives from a 9,10-epoxyoctadecanoic acid. ... | 1.4127934 3.5085905 0.3920251 -4.11907 0.8311423 -5.2732396 -1.0377983 4.941404 -1.666884 2.3010964 1.6664411 -8.78357 -1.3989614 -0.945225 -1.2680025 -4.1090655 -1.0660582 2.0238395 -9.920942 0.80761296 -4.6013556 -5.6354585 -3.0291255 -9.914896 -3.3891964 6.8489976 0.94973296 7.7630663 -4.030145 -5.762 0.8713859 -3.3... |
1,732 | 4-chloro-m-cresol is a hydroxytoluene that is 3-methylphenol which is substituted by a chlorine at position 4. A ryanodine receptor agonist. It has a role as a ryanodine receptor agonist, an antimicrobial agent and a disinfectant. It is a hydroxytoluene and a member of monochlorobenzenes. | -0.35880843 1.9456898 -2.0191364 -2.025017 0.98861253 -2.3440604 -3.3301122 1.1142548 -0.98109305 -0.30895922 3.4962633 -3.4335272 0.6164981 4.4319296 1.9882982 -0.08935881 1.8258328 -0.44888633 -5.687136 2.1558812 -1.8078226 -2.480722 1.0200171 -2.3911011 1.1197246 -0.06499879 -0.65277964 3.20383 -0.3330961 -1.9047943... |
6,438,151 | Concanamycin A is a concanamycin in which the lactone ring contains 4 double bonds and is substituted by 4 methyl groups, 2 hydroxy groups, 2 methoxy groups and an ethyl group. It has a role as an antifungal agent, a metabolite and an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is a concanamycin and... | 0.510767 15.195567 -5.6729403 -3.665527 -10.933354 -21.29122 -12.980048 -2.7079616 6.7124734 13.887021 7.148667 -10.580332 -5.7764482 28.100708 8.594612 -0.39447364 13.748702 -6.839827 -37.62039 19.501368 -11.591726 -25.79285 -14.473439 -4.855442 -16.338121 4.8961535 0.3259883 24.245367 0.38626978 -14.782499 6.359255 -... |
167,852 | Confertin is a pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent, a plant metab... | 2.6471488 5.7687893 -3.7070444 -0.13884383 -3.611974 -3.8747623 -4.5481043 -0.24250086 2.460254 5.293957 3.7934859 -3.0453541 -1.4043639 10.509456 0.16294818 0.29637322 9.060693 -0.84212 -8.016731 4.052656 -2.807956 -6.849592 -7.0439215 0.5608072 -4.994361 -0.3655817 0.24456596 8.496536 1.1242085 -3.0074186 1.683176 -1... |
735,846 | Methyl-3,4,5-trimethoxy cinnamate is an alkyl cinnamate obtained by the formal condensation of the carboxy group of 3,4,5-trimethoxycinnamic acid with methanol. It is a member of methoxybenzenes and an alkyl cinnamate. | -2.4126232 2.0313497 0.5600209 -1.9769361 -1.6503893 -6.4972115 -5.7166786 -3.2683132 -1.5185261 1.6300917 10.750951 -7.4503484 2.4173903 10.30196 5.3072677 -0.5441576 3.7629664 -0.3191315 -9.648285 7.568283 -0.21366727 -2.0907443 2.3500721 -4.9249415 -3.7349086 -1.4790182 0.10586169 9.186927 -1.400952 -2.1433446 2.794... |
8,606 | Captan is a dicarboximide that is 3a,4,7,7a-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethyl group. A non-systemic fungicide introduced in the 1950s, it is widely used for the control of fungal diseases in fruits, vegetables, and ornamental crops. It has a role as an... | 1.2949942 4.379758 -3.050538 1.2699836 -3.5390182 -1.970145 -4.115316 -0.760386 -0.53564125 3.92779 3.796053 -1.6943806 1.100352 4.449187 1.5130134 1.3919013 3.9731457 0.87357265 -6.042069 4.959361 -5.367424 -4.14994 -4.567918 -2.7967591 -4.0740323 1.6161728 -0.030662984 6.601061 0.7986365 -4.3041153 -2.8212886 -1.7843... |
6,474,310 | 3,5-di-O-caffeoyl quinic acid is a carboxylic ester that is the diester obtained by the condensation of the hydroxy groups at positions 3 and 5 of (-)-quinic acid with the carboxy group of trans-caffeic acid. Isolated from Brazilian propolis and Suaeda glauca, it exhibits hepatoprotective and cytotoxic activities. It h... | 3.1471267 8.73696 -0.32297558 -7.6024036 -3.1566038 -16.417362 -5.1524534 3.0627956 -0.17303553 6.2256093 15.188212 -10.060924 4.7801776 10.244473 8.460733 0.54583204 10.117756 -0.68726707 -18.972607 11.406398 -4.5600586 -13.503983 -2.6467383 -9.97994 -3.678383 -1.4032707 6.453231 15.7586355 -4.0069475 -6.203324 -0.362... |
86,583,450 | (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoate is a hydroxy fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ul... | 4.7213864 7.7569194 2.5153403 -8.5775385 -1.2173908 -7.374581 -5.8562694 4.413338 -11.087924 8.219046 13.339987 -9.840083 4.852365 -1.019537 -0.26091978 -4.965871 1.902349 8.036718 -13.272969 1.0663486 -4.4418936 -3.9421444 0.26513687 -15.020758 -5.723911 9.03933 2.611504 13.29771 -6.9697204 -7.28605 0.24604103 -8.1858... |
70,697,771 | Thiomarinol D is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester,... | 2.4801493 12.132764 -2.5634441 -8.460097 -3.9268713 -12.277314 -6.435347 3.8704767 -3.844855 5.0835705 7.728464 -10.914343 1.1984103 7.490247 1.0134935 -3.7025144 3.745255 1.7606423 -20.526844 7.034794 -8.22193 -12.816609 -5.42938 -14.175839 -8.735718 6.2282724 3.3572729 14.87413 -4.339542 -10.004369 3.5251803 -6.79524... |
70,697,871 | 3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyloxy]cholest-5-en-22-one is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-(beta-D-xylopyranosyl)-a... | 6.0425825 13.558631 0.5807757 -6.221127 -8.169044 -27.728289 -6.798672 -1.4726533 15.740582 14.649171 7.1300473 -11.98678 -11.670107 20.187471 7.4504147 0.45338562 16.97164 -12.2161 -36.207893 18.258076 -14.098409 -26.907171 -22.705647 -6.718025 -22.007795 3.000245 2.2381637 26.517471 0.7064166 -11.875612 6.2562356 -1.... |
54,586,932 | Platensimycin A5 methyl ester is a polycyclic cage compound that is the methyl ester derivative of the dihydroxy substituted platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a diol, a benzoate ester, an aromatic... | 4.3482013 6.1804137 -0.5257924 -8.321615 -3.0060632 -7.9635 -4.538669 2.2746048 1.4264406 6.1513443 9.404641 -7.243364 -0.07626586 8.499423 4.5797935 -2.354544 13.209226 0.07616554 -14.752189 6.3983583 -3.8312287 -14.333823 -5.2274494 -3.5613735 -2.5451238 0.1274898 1.7385191 12.2280855 -3.0924044 -7.5419207 0.3736061 ... |
7,847 | Acrolein is an enal that is prop-2-ene with an oxo group at position 1. It has a role as a toxin, a human xenobiotic metabolite and a herbicide. | 0.41717848 1.6268137 -0.26984993 -0.43965226 -1.9747343 -0.33790284 -1.5768942 0.97518075 -1.860152 2.3425765 2.0891895 -0.5881643 1.3075575 1.8846259 0.1382179 -0.5275451 3.0221066 -0.12266043 -1.8682135 0.7354952 -0.76805925 -0.47954205 -0.9783411 -0.827864 -2.0887542 -0.7298204 0.9163105 2.3818972 -0.69725543 -0.802... |
70,680,265 | Cimifoetiside B is a triterpene glycoside that consists of cimigenol attached to a beta-D-glucopyranosyl-(1->2)-beta-D-xylopyranosyl moiety at position 3 via a beta-glycosidic linkage (the 23R,24S stereoisomer). It is isolated from the aerial parts of Cimicifuga foetida and exhibits significant immunosuppressive effect... | 7.9967127 8.8244915 2.9790545 -2.5474231 -8.720579 -18.378157 -4.5134745 -3.6948657 14.484633 14.106586 8.686964 -7.8105187 -12.354812 21.012678 7.6953273 -1.1502538 26.716135 -8.673269 -32.959835 13.364718 -8.46423 -27.08382 -17.868675 -1.8734643 -20.717636 4.806083 0.8186257 24.512856 0.6848056 -9.723207 6.668359 1.1... |
25,102 | Norsolorinic acid is a polyketide that is anthraquinone bearing four hydroxy substituents at positions 1, 3, 6 and 8 as well as a hexanoyl substituent at position 2. It has a role as a fungal metabolite. It is a polyketide and a tetrahydroxyanthraquinone. It is a conjugate acid of a norsolorinate(1-). | -1.0090133 3.322027 -2.8843827 -5.0299253 -0.22543162 -7.2428727 -3.478299 3.6782272 -0.8897876 0.57200104 8.363563 -10.556433 2.2338371 9.077163 5.2699704 -1.473988 6.26725 3.487736 -12.833568 2.9066334 -3.003884 -8.969251 2.660933 -8.082553 3.064638 0.046138912 0.5748487 9.9780445 -4.416469 -4.8911557 -1.3557053 -2.7... |
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