CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
44,566,799 | Halistanol sulfonic acid G is a steroid sulfate that is 5alpha-ergostane substituted by sulfate groups at positions 2, 3 and 6 (the (2beta,3alpha,6alpha stereoisomer). It has a role as an anti-HIV-1 agent, an anti-HIV-2 agent and a metabolite. It is a conjugate acid of a halistanol sulfate G(3-). It derives from a hydr... | 4.755336 5.810438 -3.7431107 -2.851476 -5.6387644 -19.039259 -4.7590904 0.2658834 4.4172454 10.802232 11.503458 -13.6599045 -4.813237 15.7844715 6.737942 -3.754519 6.115224 -6.2856474 -21.355856 14.065358 -17.151752 -14.068369 -10.283482 -6.399993 -13.999633 0.34937707 1.1430025 21.259445 -6.8278227 -5.329039 -0.240612... |
23,615,232 | D-allose 6-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-allose 6-phosphate; major species at pH 7.3. It is a conjugate base of a D-allose 6-phosphate. | 1.0621065 8.841125 1.4021888 -2.5107605 -2.8445952 -9.146965 -3.670581 3.7344382 -1.3396302 2.390854 7.116432 -5.5137835 -2.3948767 3.7083182 0.32586068 -1.6781474 -0.41505757 -0.3866952 -11.05217 3.5613518 -7.6631083 -6.106038 -3.7396817 -3.5630147 -5.8253155 2.8721998 1.4159129 4.1721096 -3.1314104 -6.1261573 -0.0732... |
123,131,544 | L-tetrahomomethionine zwitterion is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tetrahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a tetrahomomethionine zwitterion. It is a tautomer of a L-tetrahomomethionine. | 0.6775955 1.0995766 2.3855848 -3.4523103 0.9550085 -4.9331627 -1.2222371 1.8792105 -2.87002 2.7889655 3.7780106 -4.993134 0.23861156 -1.2854146 -1.0134418 -1.8134015 -2.6764064 0.39078757 -3.598594 0.64432675 -5.5326986 -3.3478582 -3.3956118 -7.227184 -0.97976655 5.184993 1.1808065 4.155141 -2.169841 -3.9626696 -1.0841... |
656,882 | 4-hydroxymethylsalicylaldehyde is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen meta- to the phenolic hydroxy group is substituted by a hydroxymethyl group. It is a member of benzaldehydes, a member of phenols and an aromatic primary alcohol. It derives from a salicylaldehyde. | -1.0540109 3.092683 -0.28340578 -2.005266 0.22364654 -3.4730175 -2.8603377 1.8604044 -2.0040822 2.104718 4.145873 -3.7723544 1.2760273 5.6875887 2.5297248 -0.9970912 3.013476 0.6754204 -5.831002 2.3744743 -2.4765096 -2.6824725 -0.8631964 -3.801869 -0.58728576 -0.13523874 0.84141356 4.851262 -2.0046558 -1.4394993 -0.288... |
3,532 | Guvacine is a alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring. It has a role as a plant metabolite and a GABA reuptake inhibitor. It is a beta-amino acid, a tetrahydropyridine, an alpha,beta-unsaturated monocarboxylic acid, ... | 1.5108876 2.3080988 -2.127581 -0.22190428 -1.878713 -0.45143044 -2.275538 1.2198308 -0.3891409 1.5238689 0.041485578 -1.6319996 0.10229035 2.5659213 0.23552042 0.6985545 2.4558322 0.3386413 -1.0434632 2.977681 -2.9255335 -2.1333797 -2.7636533 -2.6093273 -1.4550908 0.52340865 0.014985368 2.3312008 -1.4747896 -1.147531 0... |
5,461,139 | Crepenynate is a long-chain fatty acid anion and the conjugate base of crepenynic acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a (9Z)-octadec-9-en-12-ynoic acid. | 3.2142868 3.317109 1.6423898 -3.9622133 -0.24813342 -2.3955884 -5.038331 3.0249937 -5.0610747 5.3318706 4.984214 -5.0044417 3.4551697 -2.2082863 -2.1258328 -5.442286 1.2988616 5.079315 -8.279746 0.046758417 -1.845694 -0.9225667 -1.028126 -10.015068 -2.4688637 5.9502664 0.18794082 7.870549 -5.1912055 -7.106843 -0.970515... |
86,583,392 | (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene group (the 1R,5R,6S stereoisomer). It has a role as a bacterial metabolite. It is a 2-oxo... | 2.070745 3.6428766 -0.5776863 -0.4338448 -2.7012014 -5.5890613 -2.2838972 -0.12820323 0.26317388 2.536443 1.8351995 -2.2544332 -0.29850322 2.968468 0.59843755 -0.22723544 4.10496 -1.0155464 -6.7457337 4.4290733 -2.2736278 -4.7634535 -3.692026 -3.8510098 -3.8763015 0.9714829 1.9186052 5.5693893 0.08141965 -2.389706 -0.2... |
5,460,481 | Dipyrromethane cofactor is a tetracarboxylic acid. It has a role as a cofactor and a prosthetic group. It is a conjugate acid of a dipyrromethane cofactor(4-). It derives from a hydride of a dipyrromethane. | -2.456343 4.0262723 -2.2264247 -3.899679 -2.6287684 -5.4080772 -0.26593935 6.851831 -0.32078984 0.11403558 -0.980567 -8.602607 4.59146 9.487966 1.7188396 -5.2826695 6.8375554 2.018769 -11.83927 4.822254 -5.1422853 -6.851091 -2.40561 -13.007854 -1.3200465 1.8547825 2.9296415 9.208239 -6.6433697 -6.208399 -5.0079217 -1.8... |
11,519,069 | Umeclidinium bromide is a quaternary ammonium salt that is the bromide salt of umeclidinium. Used in combination with vilanterol for long-term maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist. It is a quaternary ammonium salt a... | 3.8089108 10.727547 -1.2985184 -4.8935876 0.32953525 -4.8643456 -12.503139 2.0177343 -9.236189 8.243521 8.5949335 -4.0674887 1.9568756 9.126254 3.9070966 -1.5327897 7.088029 2.1986108 -6.9817123 6.1725345 -7.274618 1.7628889 -3.5634737 -10.218197 -3.9376283 -0.37846118 -3.1736398 15.362703 -3.7849956 -5.51254 -2.968766... |
6,912,226 | Ionomycin is a very long-chain fatty acid that is docosa-10,16-dienoic acid which is substituted by methyl groups at positions 4, 6, 8, 12, 14, 18 and 20, by hydroxy groups at positions 11, 19 and 21, and by a (2',5-dimethyloctahydro-2,2'-bifuran-5-yl)ethanol group at position 21. An ionophore produced by Streptomyces ... | 3.749392 8.8559675 -2.4584987 -12.065404 -11.817743 -12.725239 -6.8800187 2.6064026 -6.8814206 7.280864 10.497712 -18.01311 0.22882867 9.685698 0.6195373 -6.292672 3.729846 -4.502653 -22.656412 7.8030562 -15.328884 -14.251553 -9.762767 -10.834876 -15.456656 4.826265 4.4234414 25.013393 -6.9237633 -14.543516 4.1673436 -... |
11,988,263 | CDP-4-dehydro-6-deoxy-D-glucose is a CDP-sugar and a secondary alpha-hydroxy ketone. It derives from a CDP-D-glucose. It is a conjugate acid of a CDP-4-dehydro-6-deoxy-D-glucose(2-). | 1.0035973 14.10537 -0.8296545 1.4931712 2.532402 -20.835836 -0.3201549 6.390715 11.788885 5.3757243 4.190422 -8.5606575 -7.219925 13.9034605 2.8478591 -2.7442093 6.3993287 -2.6555533 -25.824472 11.76772 -8.72879 -13.740969 -11.980039 -3.1768537 -10.644964 1.876184 -1.985367 8.796718 -0.7330962 -8.278492 0.69882715 0.99... |
6,857,680 | L-gulonate is the L-enantiomer of gulonate. It has a role as a human metabolite and a mammalian metabolite. It is a conjugate base of a L-gulonic acid. | -0.73755133 5.9055977 2.049625 -3.5939527 -3.9993598 -8.073073 -3.001716 1.4095504 -1.1417325 0.9571008 4.275244 -5.485976 -2.1883063 1.6329529 -0.96004885 -0.06269172 -1.81852 -1.4559795 -8.428244 3.2254274 -6.243507 -5.741585 -2.2435684 -4.5407677 -2.5354927 2.8769834 2.086359 2.6431973 -1.3538966 -5.8217607 0.495971... |
70,679,173 | N-henicosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. | 4.8081384 9.617246 3.33775 -14.380418 6.9141498 -12.819389 -4.0949697 11.627625 -9.491861 5.9311147 13.120072 -19.261288 0.7707131 -0.11526272 -2.5485911 -9.083585 -6.5037847 6.947649 -22.334724 1.2717667 -14.566491 -12.49934 -3.423775 -23.363789 -8.917283 16.440731 1.0665097 18.032728 -11.568986 -14.570176 2.1106732 -... |
99,207 | Epsilon-rhodomycinone is a carboxylic ester that is the methyl ester of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It is a tetracenomycin, a polyphenol, a carbopolycyclic compound, a member of tetracenequinones and a methyl ester. | 0.117881015 6.7507014 -3.061529 -4.7919106 -3.8715017 -8.778074 -3.5102046 -0.7118527 1.8496234 1.469914 8.299173 -7.662533 -0.085930794 11.936282 4.784545 0.29264936 10.740409 1.9859912 -14.794728 6.0995855 -0.93560195 -9.63889 1.4155964 -5.628585 0.5552107 -2.2301543 0.33106416 11.84351 -1.5729222 -4.172726 -0.385906... |
71,718,795 | Viscumneoside V is a viscumneoside that is viscumneoside III in which the primary hydroxy group of the beta-D-apiofuranosyl moiety has itself been converted to the corresponding beta-D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional C... | 0.6022942 13.974408 3.0534487 -5.625235 -2.0009713 -23.584873 -6.4044657 -1.3758389 10.309674 5.6532598 10.980831 -10.380335 -6.5964184 20.159246 10.359937 -0.19083035 14.016147 -4.2374606 -32.467358 15.630384 -5.8084188 -20.607847 -11.82261 -8.035643 -11.042413 1.76425 -0.7065667 18.100405 -0.60088277 -5.8482876 5.570... |
49,830,468 | N-[5-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-indazol-3-yl]-N(2),N(2)-dimethylglycinamide is a member of the class of indazoles that is 1H-indazole which is substituted by a (N,N-dimethylglycyl)nitrilo group and a 1-benzyl-1H-1,2,3-triazol-4-yl group at positions 3 and 5, respectively. It is a GSK-3beta, CDK1, CDK2, CSNK1G2... | -2.320006 7.5718675 -4.013604 -5.218293 3.7183797 -5.476713 -9.240011 6.16251 -5.7771688 4.3745723 6.1703362 -7.1659966 1.9978938 9.480002 5.7376924 -4.460939 4.05301 0.82344043 -11.307508 6.3873677 -6.5081873 -1.8045967 -2.4952118 -9.108779 -0.9473658 0.75250506 -0.83629596 6.3934054 -3.0824878 -8.929332 -0.89719105 1... |
21,119,850 | (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol is a pentol that is (3S,5R,10R,12S,14S,15R,16R)-12,16-dimethylicosane-3,5,10,14,15-pentol in which the pro-S hydrogen at position 2 is substituted by an amino group. It results from hydrolysis of the O-acyl bonds of fumonisin B1. It is a p... | 0.9333874 7.47937 -0.46584952 -8.649881 -2.2899122 -10.421673 -5.0940194 4.013156 -6.4563026 2.409981 4.999465 -15.254133 -1.5040519 3.1689875 -1.8789754 -3.222281 -4.094055 -1.8776395 -14.070262 3.673377 -11.60958 -7.9740863 -1.9535536 -11.155028 -6.1538835 4.897858 2.96878 9.541446 -5.135822 -8.7410965 2.9935842 -6.7... |
25,010,756 | (E)-6-(methylsulfanyl)hexanal oxime is a 6-methylthiohexanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 6-(methylsulfanyl)hexanal oxime. | -0.23755246 0.5436884 -0.010292124 -1.0017858 1.5764002 -1.6673082 -1.7224822 0.33982578 -3.387215 3.8035862 1.9953595 -3.4930596 1.590237 0.64839125 1.490524 -0.44219813 1.0810256 -0.16396101 -5.090409 1.1550785 -2.0214155 -0.60940075 -1.0248055 -5.7394986 -1.3335998 3.3652873 -0.023762405 4.789626 -3.0805998 -3.31335... |
53,480,952 | Lysophosphatidylethanolamine (20:4(8Z,11Z,14Z,17Z)/0:0) is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has a role as a metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It ... | 5.549609 13.99218 2.1728578 -6.165469 1.0491278 -9.475336 -6.8858128 4.515303 -8.311026 8.742771 14.552603 -7.727221 3.3315022 1.1919471 0.8010807 -3.6650963 5.427592 7.5932055 -17.278854 4.546917 -4.1317787 -3.7657487 -1.6905978 -11.607115 -8.408529 6.2725134 0.90076 13.971209 -6.9371104 -8.264072 0.6866646 -6.171521 ... |
25,126,798 | Ruxolitinib is a pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-d]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosi... | 1.1627393 6.6245613 -1.581674 -2.2932444 1.2651912 -3.0875552 -9.735956 4.0005636 -1.1540968 3.6457145 3.9572322 -5.709015 1.6176125 9.026114 1.8137983 -1.024686 4.510452 2.6387422 -10.492776 5.529891 -5.239174 1.3697689 -6.2573843 -4.6820445 -4.620547 0.29850146 -1.6763067 8.253662 -2.3193343 -5.375701 1.8363972 2.376... |
86,583,378 | 1-oleoyl-sn-glycero-3-phosphoglycerol is a 1-acyl-sn-glycero-3-phosphoglycerol in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phosphoglycerol(1-). | 4.580588 12.22692 3.5880585 -7.8176622 1.3714411 -9.695205 -3.708696 7.334936 -3.653879 5.8196115 9.58528 -8.36476 0.9664378 -1.8310325 -0.8439151 -3.914493 1.3886731 6.298464 -15.796881 3.0557964 -7.5732923 -5.9471903 -2.0417314 -13.834554 -6.741861 6.445311 1.0967883 11.4288225 -7.387135 -8.254602 1.1725513 -5.759711... |
245,469 | 17beta-hydroxy-2alpha,17-dimethylestr-4-en-3-one is a 3-oxo Delta(4)-steroid that is estr-4-ene substituted by an oxo group at position 3, methyl groups at positions 2 and 17 and a beta-hydroxy group at position 17. It is a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane. | 3.6374831 5.5912933 -3.0087194 -1.011348 -3.9485075 -4.0479884 -6.7550898 -1.3735348 2.2078166 7.714322 6.481666 -5.0261326 -2.1905227 12.554543 2.452879 1.8577881 10.000946 -1.2928216 -9.43448 5.483067 -5.19651 -9.308907 -8.353753 0.1649034 -7.2957354 1.7609895 -0.968272 12.747626 0.60818 -5.5399055 1.3488815 0.994620... |
11,621,620 | 1-O-(alpha-D-galactopyranosyl)-N-(6-phenylhexanoyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-phenylhexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. | 0.25315198 11.587176 4.7626467 -10.516495 3.1289718 -18.22031 -6.416998 7.208316 -3.5422914 5.635392 7.168992 -13.434316 -3.490802 2.222581 1.4579268 -6.2714367 0.18578967 1.5956163 -23.23572 6.0276976 -12.484453 -12.106837 -5.205269 -18.838486 -6.822154 9.926529 2.421854 11.7289295 -6.308489 -11.7708845 1.2207528 -7.2... |
194,080 | 6-acetamido-2-oxohexanoic acid is a member of the class of acetamides that is the acetyl derivative of 6-amino-2-oxohexanoic acid. It has a role as a metabolite. It is a 2-oxo monocarboxylic acid and a member of acetamides. It derives from a 6-amino-2-oxohexanoic acid. It is a conjugate acid of a 6-acetamido-2-oxohexan... | -0.6987813 2.3373399 0.10912503 -2.9025168 -1.0234126 -4.0371876 -0.0049423277 2.4390974 -1.5125834 2.7763567 1.6428791 -2.899899 0.9967341 -3.2978573 -0.33434287 -2.8538353 0.7480778 -0.17298321 -4.5761547 1.6049032 -2.3354485 -4.6804013 -1.8400649 -5.982738 -1.3627627 2.1875472 3.2677906 3.25095 -2.164594 -4.541882 -... |
69,068 | Ubiquinone-0 is a derivative of benzoquinone carrying a 5-methyl substituent; and methoxy substituents at positions 2 and 3. The core structure of the ubiquinone group of compounds. It has a role as an Escherichia coli metabolite and a human metabolite. | -2.4467814 2.622373 -3.645442 -0.6105063 -3.4222167 -2.1791563 -4.0617366 -1.0030215 1.2469178 1.4662569 4.58786 -5.209993 1.0966043 10.72349 2.7802076 -1.3147122 3.09597 0.46870974 -7.881484 3.5382676 0.3569972 -3.0402572 -0.33038595 -0.6746996 -1.5994052 -1.9078846 -1.7904896 6.543699 -1.102157 -2.9506497 0.76556563 ... |
112,092 | 11-deoxycorticosterone-21-hemisuccinate is a dicarboxylic acid monoester that is the 21-(hydrogen succinate) derivative of 11-deoxycorticosterone. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a dicarboxylic acid monoester, a steroid ester and a hemisuccinate. It derives from an 11-deoxycorticosterone and a succini... | 5.7120013 7.379873 -3.8275936 -3.176072 -5.6101584 -8.04155 -6.540933 0.62893385 0.9503471 9.378559 7.825548 -7.561219 -0.020394057 8.874384 1.2914824 -0.8057967 12.20712 -0.8662038 -10.528131 7.477413 -7.07001 -9.216048 -9.353977 -2.7059588 -8.807071 2.2318063 0.34133685 16.747206 -2.710339 -7.9116354 -1.3143514 0.865... |
91,846,834 | Alpha-D-GalN-(1->4)-[alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri... | -4.505278 47.035976 12.760654 -7.5150723 -6.0934844 -83.0199 0.026354209 -0.680012 41.561806 14.42288 0.631092 -19.953007 -41.737194 27.581781 13.175615 -2.4310284 23.027342 -24.417244 -103.04209 51.598717 -29.41761 -62.777077 -47.438225 -23.737005 -38.621166 17.529095 8.433319 31.130842 4.1054063 -24.068306 13.760417 ... |
90,657,330 | 1-(methylthio)ribulose 5-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(methylthio)ribulose 5-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 1-(methylthio)ribulose 5-phosphate. | 1.9650176 6.184298 2.566335 -1.7674912 -0.50438434 -6.9510007 -2.4782016 2.3522925 -0.638978 2.9196517 5.6343794 -4.6161427 -0.5239814 1.5037138 0.05020141 -1.4501591 -0.18232122 -0.8569555 -8.039808 3.4226975 -6.0652776 -5.486971 -4.38082 -4.4735303 -4.7706375 3.2316031 0.5166432 4.181858 -3.4666474 -5.5949035 -1.8828... |
86,289,637 | UDP-alpha-D-galactosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-galactosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-alpha-D-galactosamine. | 1.3914595 12.742949 3.3705025 0.88750243 2.9186738 -22.066517 0.8269104 6.900032 12.619059 3.9880176 5.2373757 -8.590754 -7.8977036 12.282867 3.4560905 -4.9462957 3.4999218 -2.7570803 -24.659027 12.356156 -11.545287 -14.02358 -13.400708 -5.530691 -10.563701 2.2010272 -0.69382435 7.95167 -1.8746245 -8.608199 -0.42026854... |
6,443,755 | Guaiacylglycerol beta-coniferyl ether is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a beta-coniferyl group. It has a role as a plant metabolite and a bacterial metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a member of phenols, a primary a... | -4.60048 6.595182 1.7058887 -4.6598935 -1.0579491 -10.354464 -8.958997 -1.6231203 -4.1977944 2.4342601 13.019234 -10.772821 2.2599006 12.413463 6.408122 0.5282614 2.2632515 0.94344604 -15.462959 9.083904 -4.2544384 -3.6806097 1.3672647 -9.011674 -3.081344 0.45528352 0.03975448 12.568368 -2.5425506 -3.7710037 3.5831683 ... |
52,925,079 | 1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified asas (1Z)-octadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid. It is a tautomer of a 1-(... | 7.1569266 14.28341 4.287904 -11.746053 4.8708563 -11.56955 -8.150828 10.222079 -10.666896 9.13087 15.903906 -13.927022 4.6635137 -2.4609518 -1.8600383 -6.6849065 1.6417135 13.031063 -21.805084 1.5805346 -8.773569 -5.4218 -0.5375298 -23.221245 -8.297026 12.899116 -0.24910054 20.287865 -11.722889 -11.559893 1.5817417 -8.... |
49,859,575 | 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a phosphatidylglycerol 32:0(1-) and a 1-acyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). It i... | 6.177108 12.965781 5.654932 -13.135166 3.8716757 -12.395623 -5.32831 11.892062 -7.1126046 6.255649 13.064715 -14.259162 1.287141 -6.3657084 -3.487162 -7.801659 -2.171802 10.278716 -19.320007 0.5603916 -12.326263 -7.654095 -0.40868276 -22.574615 -6.8491716 12.151172 0.31698027 15.277417 -11.79826 -11.53406 1.8384643 -9.... |
68,570 | 17alpha-estradiol is an estradiol that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17 (the 17alpha stereoisomer). It is a 17alpha-hydroxy steroid, a 3-hydroxy steroid and an estradiol. | 3.8080957 4.2101207 -1.5081993 -1.9129502 -1.036505 -5.542313 -5.172742 -0.22563627 0.33468455 4.6155825 5.9267316 -5.58232 -0.7632423 9.968475 3.191791 1.3449849 7.772115 -0.7001443 -7.024182 5.594465 -5.0756726 -5.1460905 -4.570648 -3.3613188 -3.9820595 2.2852678 -0.08789634 11.492444 -0.2012186 -2.9126947 1.4053464 ... |
72,193,759 | (R)-3-hydroxyhexacosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxycerotoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate b... | 10.268877 22.190891 7.7649064 -14.69193 9.776871 -27.710236 -5.851946 22.052612 -0.34037992 15.823384 20.678816 -22.466629 -1.8685104 3.0843084 3.263173 -14.367297 1.3214055 5.003611 -38.099144 10.196482 -27.232407 -21.594479 -17.217981 -29.781784 -18.44958 16.015884 4.647278 24.188065 -13.9963 -19.123184 0.47989842 -7... |
56,927,735 | L-cystine anion is the L-alpha-amino acid anion that is a conjugate base of L-cystine, formed by loss of a proton from each of the carboxy groups. It is the major microspecies at pH > 9.4. It has a role as a human metabolite. It is a conjugate base of a L-cystine. | 0.74731386 2.4447644 0.9869523 -3.536739 -0.24039747 -6.7339687 0.08923371 2.1385732 -2.647198 1.718298 3.4539192 -4.7745676 1.08729 -1.8675624 -2.3693125 -3.9368672 -3.9465966 -0.47042444 -5.4219875 3.5596037 -5.9982266 -4.384607 -5.3932023 -5.4733896 -0.97568166 4.3223457 1.6112716 2.013808 -2.999149 -4.6908183 -2.44... |
24,905,142 | PP121 is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidine which is substituted by a cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and amino groups at positions 1, 3 and 4, respectively. It is a dual inhibitor of tyrosine and phosphoinositide kinases and exhibits anti-cancer properties. It has a role as an EC 2.7... | 0.5984396 7.9810452 -2.336118 -2.9200153 2.6300142 -6.0487924 -11.302689 5.9890027 0.4264499 4.6091385 5.4417357 -8.899164 0.056233376 12.450727 5.05277 0.07471803 4.513139 1.4382707 -11.483195 5.0419326 -7.7126136 0.31722403 -6.4768085 -4.614196 -3.7002637 -0.8623436 -2.9236574 8.775691 -1.7997082 -4.950226 2.1981435 ... |
11,966,251 | 2,5-dichloro-4-oxohex-2-enedioate(2-) is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2,5-dichloro-4-oxohex-2-enedioic acid. It derives from a 4-oxohex-2-enedioate. It is a conjugate base of a 2,5-dichloro-4-oxohex-2-enedioic acid. | 1.0751914 2.5429225 1.1515043 -2.6902044 -4.961353 -4.573839 -0.6609134 0.9472662 -2.4355578 1.4127309 4.5881286 -1.6344575 1.7417194 -3.588798 -1.6423864 -2.5755036 -0.45619857 -0.7398106 -3.965707 1.965484 -4.752032 -4.256233 -1.6552218 -4.4352016 -3.2632828 1.0811365 1.7468138 4.0298877 -0.3219766 -4.203639 -3.76482... |
101,524,168 | 2,3-dihydroxybenzoic acid 3-O-beta-D-xyloside is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid in which the hydrogen at position 3 is replaced by a beta-D-xylosyloxy group. It has a role as a plant metabolite. It is a beta-D-xyloside and a monohydroxybenzoic acid. It derives from a 2,3-dihydroxybenzoic acid. | -1.3339152 4.6092744 -0.7780169 -1.6955166 -0.7148505 -9.85653 -2.8380811 1.2813419 3.9493356 2.099784 1.9856126 -4.326128 -3.12669 6.1461487 4.0290117 0.8979324 4.6445827 -2.2432508 -12.832158 6.44086 -3.38186 -7.5157228 -2.9592366 -5.50835 -2.7031476 -0.3353875 0.10938804 6.184152 0.10026504 -2.8955798 1.5841513 -1.2... |
122,164,839 | 4-vinylguaiacol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of 4-vinylguaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-vinylguaiacol sulfate. | -2.1047683 2.2788072 -0.85282665 -1.0621907 -0.21711618 -5.464233 -5.0975256 1.1311159 -1.6242253 2.914526 6.918606 -4.94624 1.1980371 8.227914 4.643261 -2.417484 1.9528298 -0.7442781 -7.994697 5.2843423 -4.2429714 -1.3302041 0.2648309 -4.7522097 -1.8835058 -1.8728614 -0.47385636 6.2020907 -4.0547037 -0.5584628 -0.7325... |
16,725,726 | GSK690693 is a member of the class of imidazopyridines that is 4-(1-ethylimidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol carrying additional 2-(4-amino-1,2,5-oxadiazol-3-yl and [(3S)-piperidin-3-yl]methoxy substituents at positions 4 and 7 respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine p... | 3.7781596 8.30762 -3.2271762 -2.9481308 -1.9019448 -1.3860445 -12.412602 4.385646 -1.6068283 6.507966 8.767429 -9.744246 0.33572233 13.196013 1.7780367 -3.7475898 9.02527 2.2096639 -16.183481 4.922712 -6.2189546 -0.20034312 -6.622139 -7.540416 -8.648411 0.33194757 -1.798401 10.958419 -3.3305871 -6.8741217 3.6356647 3.6... |
17,434 | Mecarbam is an organic thiophosphate that is O,O-diethyl hydrogen phosphorodithioate in which the hydrogen attached to a sulfur is replaced by a 2-[(ethoxycarbonyl)(methyl)amino]-2-oxoethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiopho... | 3.5175917 6.016701 1.0769585 -1.6165487 0.7418496 -1.585652 -1.1736882 1.6564347 -2.9988644 4.7082777 8.657123 -5.613886 4.784985 1.9710174 0.64593804 -3.4125662 2.102216 -0.67312306 -8.476442 6.4062176 -2.8614805 -1.6582102 -2.766461 -4.692584 -4.79636 0.83748245 -0.88075024 4.85304 -3.3590994 -8.165123 -0.43856797 -0... |
24,796,648 | (3Z)-9-methyldec-3-en-1-yl hydrogen sulfate is a sulfuric ester obtained by the formal condensation of (3Z)-9-methyldec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-9-methyldec-3-en-1-yl sulfate... | -0.27069736 1.9142417 -0.6480328 -3.0257385 -0.42615998 -5.4268756 -1.5562221 1.6341177 -1.399647 3.0296063 4.350529 -5.552803 -0.35101086 2.3083267 1.9778044 -3.0899177 -0.085027486 0.65246236 -7.79389 2.1624136 -4.338046 -2.3044631 -1.1571745 -5.875124 -2.5954404 0.82337266 0.08111696 7.5758963 -4.5775924 -2.4488537 ... |
5,281,115 | (9Z,11E,13E)-octadeca-9,11,13-trienoic acid is a conjugated linolenic acid having three fully-conjugated double bonds at positions 9, 11 and 13, in cis, trans and trans configurations, respectively. | 5.0106125 5.369978 1.2593911 -6.057042 -0.5105599 -4.273344 -4.4368153 4.213082 -7.409205 5.575262 8.087597 -5.9710793 4.505581 0.4621767 0.6954216 -5.4805574 3.9373558 5.095904 -10.529669 1.5739095 -2.0140212 -3.7560792 -0.3462178 -9.161429 -3.8887997 3.733121 3.5383387 8.969274 -4.984329 -6.2360506 -0.5303588 -2.8968... |
533 | Selane is a selenium hydride and a mononuclear parent hydride. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a selenonium. It is a conjugate acid of a selanide. | -0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05... |
23,679,005 | Potassium 4-hydroxy-3-methoxybenzene-1-sulfonate is an organic potassium salt having 4-hydroxy-3-methoxybenzene-1-sulfonate as the counterion. Commonly used as an expectorant. It has a role as an expectorant. It is an organosulfonate salt and a potassium salt. It contains a 4-hydroxy-3-methoxybenzene-1-sulfonate. | -2.5002303 0.68814546 -0.9174831 -1.0143183 0.6775559 -6.333835 -3.5225985 1.1009932 -0.9138034 2.057782 6.259906 -5.1270976 -0.22208987 5.765156 4.846929 -2.1062624 0.4319383 0.14507882 -7.4272103 3.4788082 -3.650286 -2.1221263 1.2330934 -3.283356 0.59464514 -1.2340591 -0.65242326 4.35519 -3.1361902 -1.2689186 -0.8924... |
9,547,058 | 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a tautom... | 7.9915514 16.521013 4.453747 -11.794732 3.5616715 -12.354879 -10.156593 8.623049 -13.513373 11.207827 20.233122 -13.959526 6.28978 -0.77710336 -0.4395181 -6.6084623 4.3415895 13.91165 -23.832956 2.8570895 -7.220372 -4.6215196 -0.074272424 -22.78796 -9.756864 12.598274 0.35743666 22.377455 -11.934811 -12.249507 1.355588... |
54,758,553 | 3-(methylthio)acryloyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)acryloyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(methylthio)acryloyl-CoA. | 7.9896927 19.303646 6.3919744 -7.1423297 5.6291423 -23.443867 -4.678566 14.608468 4.892778 13.289591 18.314964 -12.456833 -0.35168487 8.265806 6.855661 -10.728934 5.790983 -1.8931478 -30.734299 13.242069 -21.03004 -17.616575 -18.888294 -15.966223 -17.571087 7.409677 4.8438926 17.743483 -8.330473 -16.13366 -2.2080998 -1... |
6,993,189 | (S)-butane-1,2-diol is a butane-1,2-diol of S-configuration. It is an enantiomer of a (R)-butane-1,2-diol. It derives from a hydride of a butane. | 0.045992315 1.940297 0.8352286 -1.6794193 -0.64581424 -1.9965928 -1.2077665 0.20118234 -1.1194859 0.79731715 1.8169804 -2.4530647 -0.8981842 0.21202731 -0.3725142 -0.26678985 -0.14356533 -0.6484141 -3.1564744 1.2233334 -1.8720503 -1.6196002 -0.14181593 -2.0066319 -0.82516134 0.039305884 0.4379168 1.3351817 -0.67950547 ... |
590,774 | Ethofumesate-2-keto is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl group. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is a methanesulfona... | -2.0212624 0.76565063 -2.0569205 -0.8315073 -0.08899695 -5.2727203 -2.330849 2.3329458 1.2586031 0.36921287 5.8258643 -5.95089 -1.2032547 6.8112836 3.744311 -3.0197082 2.4375105 -0.1590396 -7.5580173 2.3964763 -3.447092 -5.041337 -1.3146666 -1.94523 0.032107435 -0.86740315 -1.3928518 6.1344404 -3.4839854 -4.20211 -0.02... |
129,626,817 | (24S)-hydroxycholestanol is a cholestanoid that is cholestanol substituted by a hydroxy group at position 24S. It is a 3beta-hydroxy steroid, a cholestanoid and a 24-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol. | 7.131432 5.7050734 -1.5320598 -4.8183107 -5.5880466 -7.182364 -4.6908674 -0.4129427 0.35728657 8.368775 7.2852697 -10.232889 -2.2317235 10.587225 0.65583503 1.0271102 8.350085 -4.228274 -10.2367 6.7782884 -10.689777 -8.614428 -9.25833 -3.509622 -11.555759 3.7858534 2.3485222 17.975391 -1.3212295 -7.516221 2.5629864 2.4... |
25,201,719 | 4-methylene-L-glutamine zwitterion is zwitterionic form of 4-methylene-L-glutamine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a 4-methylene-L-glutamine. | 0.69753873 1.7403139 1.0228388 -3.230053 -1.5650896 -4.9133887 -1.254713 2.0018973 -2.4359353 3.4797013 2.5776415 -3.826922 0.48908806 -2.525107 -2.2891684 -2.330487 -1.0508128 -0.6221081 -2.6815546 1.1323295 -4.324915 -4.066706 -3.4964528 -4.1746693 -0.9642583 1.1472265 1.7078028 2.5128489 -0.7786692 -2.7927933 -0.865... |
439,459 | (2R)-homocitric acid is the (R)-enantiomer of homocitric acid. It is a conjugate acid of a (2R)-homocitrate(3-). It is an enantiomer of a (2S)-homocitric acid. | -0.30724472 0.6452358 0.13199562 -1.0746504 -3.6945043 -4.691161 1.8516146 2.8595 -0.331758 4.0074434 -0.775119 -2.3255944 0.56655824 -1.3740542 -0.62335825 -1.3487884 5.3832417 -0.63568443 -4.919423 2.3491867 -2.9510355 -3.7384844 -0.24148028 -6.418058 -2.2259123 1.1263474 2.0637858 4.6011305 -3.150673 -3.640048 -2.82... |
71,464,664 | Glu-Ile-Val is a tripeptide composed of L-glutamic acid, L-isoleucine and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-valine. | -0.25532374 4.2632575 -0.7685387 -8.419517 -4.042539 -9.0616255 -0.2441186 1.8747147 -4.9476686 0.14717248 4.9670224 -10.369531 0.9248886 -2.0789914 -2.6904674 -4.6664658 -1.3720981 -2.1838448 -8.495118 4.977091 -9.151431 -6.2106733 -1.8255773 -7.2163076 -5.020004 1.796682 4.0360093 4.6623683 -3.9405012 -6.7572784 1.37... |
86,398 | Fludioxonil is a member of the class of benzodioxoles that is 2,2-difluoro-1,3-benzodioxole substituted at position 4 by a 3-cyanopyrrol-4-yl group. A fungicide seed treatment for control of a range of diseases including Fusarium, Rhizoctonia and Alternaria. It has a role as an androgen antagonist, an estrogen receptor... | -2.1357596 4.304527 -2.414247 1.1056817 1.264123 -4.8094525 -6.319398 -0.39681435 -0.35342804 -0.28767544 3.0392082 -2.5915773 0.97611755 6.3287277 1.7519267 -1.5105814 5.093448 2.5122879 -9.679997 4.193815 -1.518209 -2.7521017 -0.72247195 -2.3971145 -2.5648441 -0.2373409 -1.8361833 3.8169599 1.1116012 -4.528122 -0.449... |
2,507 | Coelenterazine 2-hydroperoxide is a member of the class of oxidized luciferins that is obtained via formal hydroperoxidation at position 2 of Oplophorus luciferin. It has a role as a member of oxidized luciferins and a marine metabolite. It is an imidazopyrazine, a polyphenol and a peroxol. It derives from an Oplophoru... | -2.199802 9.682724 -4.1503286 -4.911948 0.9551094 -9.13397 -9.501294 5.714277 -6.606541 5.2744074 8.394564 -9.9348 4.713441 12.954087 7.2036057 -3.7254243 3.9748697 3.083463 -13.139683 5.7093563 -6.2605724 -3.6336372 -2.6570299 -9.302667 -0.1455026 -0.5520452 -2.2883015 10.452645 -4.7284245 -6.866442 -3.7752442 -2.5203... |
86,289,510 | [8)-alpha-Neu5Ac-(2->]8 is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of eight alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 8). It is an [8)-alpha-Neu5Ac-(2->]n and an amino octasaccharide. | -15.050164 40.47066 12.135187 -25.509867 -34.30659 -77.18367 4.002436 -9.630868 20.306387 16.892483 24.311321 -20.66761 -25.50737 2.2277153 4.133296 13.060754 26.038446 -25.519304 -86.151245 53.420006 -29.673752 -90.758194 -48.44084 -26.049032 -20.803041 15.047955 32.23493 39.705498 5.121659 -39.443714 21.600267 -41.45... |
643,791 | (3Z)-4-hydroxy-3-penten-2-one is an enone that is 3-penten-2-one carrying an additional hydroxy substituent at position 4. It is an enol and an enone. | -0.24481994 0.48077917 -0.81865114 -1.2231643 -2.1013913 -1.8250469 -0.41119966 0.20092231 -0.81229776 1.8653538 2.266948 -1.339003 1.0129055 -0.20170665 0.94650185 -1.5925891 1.0283117 -1.143331 -2.6430733 0.21651426 0.29527545 -1.9424534 -0.77149945 -2.2590225 -1.2106483 -0.6854851 1.3659288 3.2071934 -0.76088023 -2.... |
91,828,279 | (3S)-3-hydroxydocosanoyl-CoA(4-) is a 3-hydroxydocosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxydocoscanoyl-CoA; major species at pH 7.3. It is a 3-hydroxydocosanoyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxy... | 9.820137 21.82259 7.4893513 -13.330316 9.190921 -27.027756 -5.5512314 20.824944 0.65761614 15.323544 19.913553 -20.899992 -2.0272434 3.9117002 3.6853294 -13.664939 1.9706988 3.6910217 -36.72326 10.607237 -26.292976 -21.128546 -17.315565 -27.10597 -18.131134 14.196342 4.6419783 22.730347 -12.894302 -18.49544 0.17796427 ... |
56,927,833 | Tunicamycin A2 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a tetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent. | -3.3653514 12.9569 3.0492284 -5.156869 1.3933527 -27.338718 -1.8193021 5.5890427 9.409208 6.487773 5.5274634 -13.711828 -8.009984 9.529939 3.2139242 -5.936744 6.2027864 -5.0909114 -36.62427 14.143769 -12.198168 -20.954565 -14.309011 -15.358502 -11.485059 6.559685 4.551927 14.840432 -3.1436083 -14.113638 3.4564302 -7.37... |
21,920,889 | 2-ethyl-3-ketopentanoic acid is a 3-oxo monocarboxylic acid that is pentanoic acid substituted at positions 2 and 3 by ethyl and oxo substituents respectively. | 0.82599455 1.6884844 0.22638485 -2.1776621 -1.6873705 -2.9400775 -0.43429077 1.0055264 -2.9198215 1.4659041 2.8544147 -4.0914273 1.0081117 -1.0988095 -1.2708434 -1.3382602 0.21017653 -0.32765502 -3.3322256 1.6964992 -2.7122753 -2.9323566 -0.1506513 -3.3083138 -1.257829 0.40695447 0.7311524 2.346811 -1.5933561 -3.473603... |
70,697,745 | 6-desmethyl-N-methylfluvirucin A1 is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, a methyl group at position 3 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,11S stereoisomer). It is isolated from the fer... | 2.9969378 5.1962028 -1.8885353 -0.1323807 -2.7312322 -4.134009 -2.207128 -0.22429812 0.4960906 4.6913342 2.38031 -4.3506794 -5.34093 7.743156 -0.37624246 1.9193707 8.299635 -2.7316067 -12.086654 7.7931986 -7.639429 -7.8926787 -10.324494 -2.3662214 -7.9407063 3.229275 1.086637 9.707106 1.2112727 -4.817089 4.7565627 0.42... |
1,833 | O-methylserotonin is a member of the class of tryptamines that is the methyl ether derivative of serotonin. It has a role as a serotonergic agonist, a human metabolite, a mouse metabolite and a 5-hydroxytryptamine 2A receptor agonist. It is a member of tryptamines and an aromatic ether. It derives from a serotonin. | -2.541586 2.2803257 -0.6632558 0.03726177 2.749604 -4.3476787 -4.224046 1.5640948 -1.57211 0.61932623 2.1832893 -4.0123544 1.1847601 6.4602985 2.5754936 0.040329665 2.0062897 1.61296 -6.7128825 3.7084954 -2.6662405 -1.9643033 -0.1548906 -4.5335455 -0.33601737 -0.021544233 -1.3537614 5.109782 -2.5042603 -1.6114516 -0.53... |
23,663,553 | Sodium 2-((131)I)iodohippurate is an isotopically modified compound, an organic sodium salt and a sodium 2-iodohippurate. It has a role as a radiopharmaceutical. It derives from a N-benzoylglycine. | -0.14500803 2.9731143 -0.7453442 -2.9652586 -1.692399 -3.734487 -1.249085 3.0902004 -2.8000755 1.6162355 3.3291044 -2.1431468 1.4456084 -0.97426075 1.4171399 -3.6511307 0.27272153 -0.1575725 -4.5235386 3.2088692 -4.901691 -2.6845558 -1.5108794 -5.3022604 -0.8747898 0.7066975 1.4124992 2.9446476 -0.6399114 -5.51756 -2.6... |
12,049,690 | 4-[(1R)-1-hydroxy-2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which the carbon bearing the hydroxy group has R configuration while the remaining stereocentre has S configuration. It is an enantiomer of a 4-[(1S)-1-hydroxy-2-{[(2R)-4... | -2.4261942 4.741238 -0.7931057 -6.0774 2.7133393 -6.906765 -5.5523653 3.8587935 -7.0682383 1.9475485 6.756756 -8.4441185 2.4478004 6.5032682 4.373641 -1.3095273 -0.023688689 0.78388333 -9.389017 3.7808342 -6.414363 -5.0364776 -0.6219331 -8.832863 0.44602448 1.3287015 0.9849461 7.95846 -3.7527668 -3.683298 -0.111646265 ... |
7,460 | Alpha-phellandrene is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. alpha-phellandrene, where one of them is exocyclic). It has a role as a volatile oil component, a plant metabolite and an antimicrobial agent. It is a phellandrene and a cyclohexadie... | 1.0120268 1.6359128 -2.511763 -0.49519944 -2.098837 -1.6053829 -3.8724167 0.029540628 -0.097879186 3.623602 0.1486078 -2.3891385 0.48292437 6.325079 2.4095707 -0.54447734 1.0897553 -1.6068323 -3.4132822 2.257635 -3.817813 -3.4330387 -3.166197 -0.58754784 -1.7277972 1.025162 -0.40236217 5.239897 -0.6462984 -3.306414 0.5... |
70,680,321 | 3-hydroxy-3-phenylpropionyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-phenylpropionic acid. It derives from a 3-hydroxy-3-phenylpropionic acid. It is a conjugate base of a 3-hydroxy-3-phenylpropionyl-CoA(4-). | 3.5209484 23.00008 3.3479574 -6.3696733 7.145044 -27.196314 -5.423419 15.085221 3.450136 13.342104 15.701428 -14.554335 -1.5610201 10.998564 7.7210183 -7.3382816 7.5913 -1.4810647 -35.468388 16.449291 -21.033756 -18.09312 -18.6489 -16.47395 -16.001791 5.4416904 3.7246237 18.87395 -6.7145677 -15.306342 -0.9087799 -0.778... |
134,716,594 | N(1),N(3)-bis[2-[bis(2-{[2-({2-[(2-{[6-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyloxy)hexanoyl]amino}ethyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)ethyl]amino}-2-oxoethyl)amino]ethyl]-2-[2-(2-{2-... | -17.066868 100.983986 48.94168 -39.639786 24.906403 -205.02205 7.113775 27.035357 105.4782 55.682716 13.7489195 -75.392075 -91.53326 62.65881 57.0244 -57.739452 64.82036 -71.09817 -284.3738 126.72419 -87.95784 -173.20776 -129.3037 -108.63111 -102.728745 57.31308 44.522327 88.436935 -10.038408 -88.33633 15.91265 -32.644... |
91,825,598 | 7-demethylmitomycin B is a member of the family of mitomycins that is mitomycin B in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin, a hemiaminal and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin B(1-). | 0.834063 5.924838 -4.4992647 -3.3747363 -5.339869 -6.044322 -4.541926 2.2498498 3.453785 2.2755108 3.8549967 -8.276093 -0.37602156 8.3745575 0.07618924 -2.4480443 7.3056383 1.0538944 -10.722365 4.031075 0.2537522 -4.0709877 -4.2652864 -2.7609696 -2.742718 -2.0411613 -0.29626447 8.542952 -3.7907639 -5.6496263 0.05738744... |
129,626,632 | 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 11. It has a role as a rat metabolite. It is an epoxy(hydroxy)icosatrienoic acid and a s... | 3.3291993 8.808994 0.5407643 -3.8881857 -1.0172962 -6.603384 -5.0605435 2.8271945 -6.5643024 6.015483 7.674308 -6.970902 1.7632495 2.8498397 1.6320484 -3.6370118 4.262063 3.7253063 -13.347677 3.7710764 -2.9922855 -4.844487 -2.056117 -9.173383 -6.272013 6.773969 3.003125 10.951115 -4.457199 -6.7797947 0.1380536 -4.57439... |
11,832,674 | Hederacine B is an alkaloid isolated from Glechoma hederaceae. It has a role as a metabolite. It is an alkaloid, a gamma-lactone and a monocarboxylic acid. | 2.3445232 4.3175898 -3.1089277 -0.8048066 -5.8531513 -0.71418214 -2.4630418 -0.16476703 2.1801379 3.602037 5.2896338 -5.7088237 -0.76914537 8.959917 1.2871273 -2.406544 8.785622 -1.0495434 -7.504658 3.4619431 -1.8407086 -6.6438246 -5.8703175 0.65017104 -5.5907965 0.7365279 -1.5881873 9.687915 -0.6355394 -5.6303916 1.21... |
11,982,641 | (2S)-2'-methoxykurarinone is a dimethoxyflavanone that is (2S)-(-)-kurarinone in which the hydroxy group at position 2' is replaced by a methoxy group. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic ... | -2.3878012 4.511631 -3.0768552 -4.486637 -4.3791323 -9.697622 -6.8170586 0.05087185 -2.5649772 5.738896 10.65482 -10.105911 3.2830594 16.636969 7.826435 -1.1893827 8.294665 -0.28052378 -15.900086 5.3441133 -2.8452315 -7.937851 -2.2687438 -9.6633215 -3.112089 -1.0031118 1.7224218 17.387045 -2.3975403 -1.9690928 1.424026... |
71,668,319 | (6Z)-octadecenoyl-CoA(4-) is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6E)-octadecenoyl-CoA. It is a conjugate base of a (6Z)-octadecenoyl-CoA. | 9.825794 21.40952 7.6386404 -11.7585535 7.406673 -24.954704 -6.19841 18.90813 1.3933821 15.9563875 20.349083 -17.323954 -0.1046477 5.7295628 4.86081 -13.498648 4.978084 3.609415 -35.157326 10.425142 -23.06865 -19.065266 -17.63427 -23.607893 -18.057144 12.560741 4.459211 22.395323 -11.72706 -18.083466 -0.74585027 -5.630... |
71,728,409 | Tricin 7-O-[sinapoyl]-glucoside is a glycosyloxyflavone that is tricin 7-O-glucoside with the hydroxy group on the glycosyl ring at position 6 replaced with a sinapoyl moiety. It has a role as a metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a dimethoxyflavone, a cinnamate ester, a monosaccharide derivativ... | -5.9842257 7.779418 1.7048774 -3.9433067 -1.1572998 -22.210066 -11.384388 0.3477733 4.6492543 4.0604935 18.770967 -18.931107 -0.97373223 25.559122 15.762953 -2.0006375 11.414709 -2.53119 -32.240906 16.661121 -6.261944 -13.262571 0.12556335 -12.840861 -5.3666873 0.25639945 -0.8514761 20.05539 -4.507061 -6.6738844 3.3498... |
124,079,405 | (11R)-11-hydroperoxylinoleate is an octadecanoid anion that is the conjugate base of (11R)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a hydroperoxy polyunsaturated fatty acid anion and an octadecanoid anion. It is a conjugate base of an (11R)-1... | 3.2988536 5.767456 1.7495198 -6.2320895 -1.2401806 -6.3805447 -3.2637084 3.8753831 -5.6369214 5.0401006 7.001552 -6.0700207 2.5291831 0.740529 0.26845792 -4.0539517 1.50335 4.7470694 -9.413627 1.7117958 -4.636775 -3.5204914 -0.95831126 -10.488609 -3.5483248 7.016863 2.549204 11.033941 -5.5100985 -5.5955725 -1.4841988 -... |
3,652 | Hydroxychloroquine is an aminoquinoline that is chloroquine in which one of the N-ethyl groups is hydroxylated at position 2. An antimalarial with properties similar to chloroquine that acts against erythrocytic forms of malarial parasites, it is mainly used as the sulfate salt for the treatment of lupus erythematosus,... | -2.1184204 4.8678055 -0.9424775 -4.9336567 3.6066258 -4.301654 -6.948458 3.25887 -6.413743 3.784969 6.450274 -8.03164 0.52018964 4.356643 2.69742 -2.6729708 0.91193247 -0.15225857 -10.4646225 4.8485374 -7.7876263 -3.9629598 -1.9860958 -9.179093 -1.621061 4.014952 -0.6702056 7.2056103 -1.4402822 -6.7361836 0.6483357 -2.... |
57,393,816 | Sieboldianoside A is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hederagen... | 6.1123295 19.928036 7.103719 -5.1037073 -6.835521 -43.93183 -3.6204004 -4.827694 31.885082 19.023802 8.924241 -18.223948 -26.406452 36.1036 16.650911 -0.027707279 32.387993 -20.433918 -62.430397 30.4421 -16.85288 -48.49404 -34.728924 -6.723199 -34.115696 9.707697 0.7690747 33.55227 4.6826677 -20.187109 10.472524 -0.110... |
264,070 | 3-bromo-beta-lapachone is a benzochromenone that is beta-lapachone in which one of the hydrogens attached to the carbon adjacent to that bearing the gem-dimethyls is replaced by a bromine. It is a benzochromenone, an organobromine compound and a member of orthoquinones. | -0.4229643 2.7671978 -3.9947894 -1.7888391 -2.8488321 -2.6816669 -3.6042988 2.5277603 0.18968207 2.218102 3.4095943 -4.271741 -0.6082237 7.372114 2.4161024 -2.7325838 5.987782 2.3584585 -7.6827254 0.23670149 -1.8496749 -5.4616194 -1.5329111 -1.5814329 -0.8476348 -1.0388852 -2.07686 8.084301 -0.9387075 -4.8780575 -0.909... |
39,676 | 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione is a member of the class of oxazolidinones that is 5-ethenyl-5-methyl-2,4-oxazolidinedione in which the imide hydrogen is replaced by a 3,5-dichlorophenyl group. It is a dicarboximide, a dichlorobenzene, an oxazolidinone and an olefinic compound. | -2.1269667 3.1436837 -3.2979612 -1.3337696 -2.5071583 -1.9212368 -6.6368747 1.6359189 0.33400065 0.45084363 5.705471 -4.8350334 0.7208604 7.095273 0.76734185 -0.25167978 5.8446035 0.24600112 -9.722559 3.011737 -3.8814352 -3.6026857 -1.0832314 -2.601414 -1.6144964 -1.6291296 -1.6604606 6.2292595 -1.2984599 -4.901925 -2.... |
102,571,767 | 15(R)-HEPE(1-) is an icosanoid anion that is the conjugate base of 15(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a mouse metabolite, an anti-inflammatory agent and a human xenobiotic metabolite. It is a long-chain fatty acid anion and a HEPE(1-). It is a c... | 5.1918683 9.690777 1.706776 -6.1541095 -3.4998343 -6.2752237 -7.2408934 1.4234164 -10.919096 8.048893 13.259126 -5.842016 4.9312935 3.273035 2.3193545 -4.6600323 5.730238 5.4876895 -12.810601 3.8803952 -2.4156892 -3.1545455 -0.49083322 -8.357644 -6.63554 5.437283 4.6370497 11.878286 -4.755462 -6.7949514 -1.0187105 -6.2... |
44,629,726 | Gibberellin A4(1-) is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A4, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A4. | 7.025034 6.7538304 -0.10308128 -2.420017 -5.8145814 -5.585756 -4.0653934 -2.4732268 3.0621636 5.6000624 5.911377 -4.08982 -2.2571728 8.64668 -0.4806676 -0.016239017 13.834585 -1.3277984 -7.6602373 4.5228724 -3.4405403 -9.8210535 -7.8379765 0.2701779 -6.9681797 0.3730374 0.12740666 10.732809 1.1992939 -2.7552633 1.41444... |
124,079,407 | Xanthogalenol(1-) is a phenolate anion that is the conjugate base of xanthogalenol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthogalenol. | -1.2185549 3.36316 -1.6588941 -6.2845592 -1.962528 -9.397566 -6.4572263 2.11641 -3.7606459 3.7564192 11.397384 -9.293767 5.173638 10.276424 7.2382216 -2.4686453 5.12444 -0.39669168 -13.095017 3.2610466 -2.194734 -6.496936 0.8239437 -10.07451 -1.109654 -2.5494328 2.9616356 12.874549 -3.8109891 -3.1906838 -0.7727842 -2.2... |
91,855,466 | Delta(4)-beta-D-GlcpA-(1->4)-D-GlcpNAc6S is an oligosaccharide sufate consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate, an alpha,beta-unsaturated monocarboxylic acid, an amino disaccha... | -4.211001 5.8052115 -0.86922073 0.12807462 -0.42682427 -18.903585 1.3970696 1.2883426 9.804527 4.2732797 1.987109 -5.994887 -6.3311734 5.645659 6.1757526 -3.0239635 4.01674 -6.735104 -20.982826 10.383768 -6.5480285 -14.798001 -7.599347 -5.879878 -5.6854796 0.098126814 2.8436246 6.8581476 -1.9041725 -5.262697 1.0070441 ... |
5,282,280 | 2-arachidonoylglycerol is an endocannabinoid and an endogenous agonist of the cannabinoid receptors (CB1 and CB2). It is an ester formed from omega-6-arachidonic acid and glycerol. It has a role as a human metabolite. It is an endocannabinoid and a 2-acylglycerol 20:4. It derives from an arachidonic acid. | 2.4081125 8.930656 3.892427 -8.054843 -2.1190853 -7.2493315 -6.5841346 1.5583212 -9.178617 7.142504 13.370158 -7.1311936 3.438447 0.39901423 0.87268215 -3.2073958 5.031045 6.5361204 -13.543214 2.763282 -1.8106985 -1.6064782 1.0071073 -10.515762 -4.615406 5.014645 1.6506512 11.97799 -5.1836333 -6.794779 1.2106625 -7.120... |
24,778,639 | 1-tetradecanoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:6 in which the acyl groups at positions 1 and 2 tetradecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine 36:6 and a tetradecanoate ester. It derives from an all-... | 8.190542 16.316465 4.7541356 -11.806197 2.9317958 -12.530773 -10.421651 5.517647 -16.046192 12.517747 25.461475 -13.759576 7.804376 3.829969 2.1881557 -9.012632 4.9163756 12.665459 -26.195211 4.191845 -5.203778 -6.2142987 0.7471584 -18.277067 -12.643983 12.474379 0.7889109 23.493752 -11.366903 -14.708689 0.19123244 -12... |
23,421,200 | D-mannopyranose 6-phosphate(2-) is a D-hexopyranose 6-phosphate(2-) that is the dianion of D-mannopyranose 6-phosphate arising from deprotonation of the phosphate function. It has a role as a fundamental metabolite. It is a conjugate base of a D-mannopyranose 6-phosphate. | 1.6492398 5.98254 2.8181052 0.07898733 0.5377086 -11.34002 1.0665672 1.9870872 6.341937 2.9340975 1.6882195 -3.6545713 -4.553314 4.107818 1.8067629 -2.3010361 1.8978307 -2.93205 -12.089568 5.408076 -4.691329 -8.388707 -6.7188005 -2.5549982 -6.4077044 2.0890594 0.5006812 2.906209 -0.28638554 -3.648593 -0.54682934 -0.702... |
45,479,578 | Phosphinomethylisomalate(3-) is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of phosphinomethylisomalic acid; major species at pH 7.3. It is a conjugate base of a phosphinomethylisomalic acid. | 1.2699784 2.6890912 1.9317154 -2.329442 -5.284842 -5.560112 0.14304557 1.8589889 -1.3989875 2.2712145 4.4012 -3.609768 0.8487969 -2.1137826 -1.5590692 -2.3801165 -2.430093 -0.6318754 -4.09388 2.1403396 -6.498417 -4.8668575 -3.326839 -4.1204767 -3.236702 2.380322 1.1691107 1.8532877 -1.2586963 -4.735234 -2.9018757 -4.67... |
86,290,111 | (R)-fenticonazole(1+) is an organic cation obtained by protonation of the imidazole group of (R)-fenticonazole. It is a conjugate acid of a (R)-fenticonazole. It is an enantiomer of a (S)-fenticonazole(1+). | -4.2185245 10.572533 -2.6133115 -5.7478085 5.8385854 -11.213442 -17.66489 3.2936563 -7.550997 1.8351752 10.660939 -9.3215475 1.6671798 10.091869 4.503304 0.48603097 0.13927086 3.5113332 -14.52738 7.067289 -9.795094 -0.19820407 -2.0292113 -10.88672 -0.18611161 1.6659492 -4.3024664 12.167515 -2.815166 -8.038248 -2.51503 ... |
16,109,780 | Ardisianoside C is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap moiety attached at position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity a... | 8.500306 12.42288 3.3162198 -3.918993 -7.11627 -22.243977 -2.901025 -4.5221834 18.62877 13.712828 12.597696 -14.2623 -16.277464 25.739199 9.971149 -1.0746878 27.463717 -11.956581 -36.83448 17.88271 -8.548092 -32.002396 -23.034195 -0.2447226 -23.197105 6.7529497 -1.4131516 25.344225 3.7847033 -14.551862 9.142403 2.61704... |
55,300,606 | Methimazole S-oxide is the S-oxide of methimazole. It is a sulfone and a member of 1,3-dihydroimidazole-2-thiones. It derives from a methimazole. | -1.7496033 1.278011 -0.72659445 0.70389664 -0.025412183 -2.0307086 -0.69747275 1.2519416 -0.44474632 0.3954021 0.9889811 -1.9104927 1.0353229 2.7695289 1.0537468 -0.7840762 0.5462272 0.5812298 -2.7659433 2.8667693 -2.086559 0.5109576 -2.0989025 -0.9464552 -1.2750822 -0.1771915 -1.0221779 1.8057762 -1.1953543 -2.9076824... |
21,910,303 | 2-aminoadipate(2-) is a dicarboxylic acid dianion that is the conjugate base of 2-aminoadipic acid. It is a dicarboxylic acid dianion and an alpha-amino-acid anion. It is a conjugate base of a 2-aminoadipic acid. | 1.1656805 1.6324153 0.51113224 -3.524177 -1.5936276 -4.358179 -0.35712755 2.8006818 -1.5154837 1.3301562 1.973927 -3.7402833 -0.16767152 -1.9225552 -2.720089 -3.3998215 -1.8205178 -0.16137362 -3.0454683 1.2395006 -4.5404797 -3.9031415 -2.8007627 -4.0630727 -0.9529944 2.780114 1.4243784 1.5043988 -1.5626521 -4.0635715 -... |
54,583,211 | Nigrasin H is a furochromene that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a 2,4-dihydroxyphenyl group at position 2, a hydroxy group at position 5, methyl groups at positions 8, 9 and 9 and a prenyl group at position 3. It has been isolated from the twigs of Morus nigra and has been found to promote a... | -2.7353933 1.4535332 -4.211959 -3.7072248 -2.88466 -8.160996 -4.735216 3.7714305 1.4566128 2.7845418 9.654581 -10.80239 0.3929187 15.677549 9.188933 -2.7030418 9.992462 -1.0092136 -17.30469 1.683895 -3.0818398 -11.461989 -1.4653217 -6.2021413 0.39177573 -1.5818837 -0.17159799 13.660443 -3.863558 -4.717016 -0.08159832 -... |
12,284 | 3-methylglutaric acid is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 3 by a methyl group. It has a role as a metabolite. It derives from a glutaric acid. | -0.505084 1.4667441 -1.0979675 -2.4252512 -0.8445007 -3.8617625 0.48516825 1.3977568 -1.417033 0.8705752 -0.2141982 -3.8234844 -0.033124574 0.12074989 -0.36172956 -1.3514851 0.63322383 -0.7557237 -4.323411 2.4059753 -2.481159 -2.939909 -0.12916376 -3.410445 -1.3051668 -0.3319693 1.0028667 3.7504444 -1.7596269 -3.123665... |
52,923,882 | 1-(1Z-hexadecenyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (9Z)-hexadecenoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid. | 6.934941 11.13325 4.7176285 -11.537001 6.881304 -10.048895 -6.41158 9.2398815 -9.783253 7.8590803 15.958419 -13.74979 4.920015 1.0471482 -0.67810315 -8.59334 -1.7644668 11.404664 -21.79675 0.7995784 -8.60315 -7.7356267 -0.26436466 -20.588776 -9.3691025 13.535423 -0.891769 20.125591 -11.04633 -13.10616 0.5364851 -9.6000... |
5,282,933 | 2,2,4-trihydroxybutanoic acid is a hydroxybutyric acid that is butyric acid substituted by hydroxy groups at positions 2, 2 and 4. It has a role as a metabolite. It is a triol and a hydroxybutyric acid. It derives from a butyric acid. | -0.09494543 0.436423 1.2412724 -0.5499624 -3.3113706 -1.8542855 1.4475863 1.1785973 -0.26701856 3.9626825 0.097165406 -0.9384905 0.027511537 0.35244995 0.20735535 -0.4637482 4.3459315 -0.46802396 -3.5725372 1.2532429 -2.2351422 -2.6105886 -0.34333512 -4.653629 -2.3397567 0.5956873 1.2174624 3.955561 -1.5040394 -1.79269... |
10,417 | 11,12-methyleneoctadecanoic acid is a C18, saturated fatty acid composed of octadecanoic acid having an 11,12-methylene substituent forming a cyclopropane. It is a carbocyclic fatty acid, a saturated fatty acid and a long-chain fatty acid. | 2.6642203 3.4984946 0.25367123 -3.9738243 2.150772 -2.1780295 -2.8689508 4.5021996 -4.556619 3.485748 3.237796 -8.777269 -0.5249146 -1.0925026 -2.169893 -2.2684636 0.10158512 3.5012379 -7.51136 -0.14296766 -4.4321775 -4.340695 -1.7321407 -9.90821 -2.3989065 8.460964 0.5064037 8.217231 -3.80509 -5.518738 1.1203616 -3.92... |
86,289,251 | 1-heptadecylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as heptadecyl. It is a conjugate acid of a 1-heptadecylglycerone 3-phosphate(2-). | 3.7961106 5.7123513 1.3650322 -6.001136 3.4207854 -5.770975 -0.88096285 7.0886025 -4.4301515 4.65924 7.225249 -9.209769 0.5249731 -2.2505484 -2.0217922 -3.7181082 -0.6572412 5.33779 -11.315699 1.8198825 -7.0229096 -6.1582065 -2.6814737 -12.941262 -4.5641804 7.9132476 0.19284117 10.400266 -7.2056065 -5.0609426 -0.562754... |
71,464,588 | Glu-Thr-Thr-Tyr is a tetrapeptide composed of L-glutamic acid, two L-threonine units and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-threonine and a L-tyrosine. | -2.5283442 7.3435993 -0.3961732 -12.004903 -2.480191 -15.147907 -1.7202083 4.6613173 -6.4609213 0.3884287 7.6934605 -12.391484 1.5514002 -0.9557958 -0.50563455 -5.6522713 -1.2521966 -1.4688488 -13.65834 7.4571514 -12.0402355 -9.581081 -3.2892332 -11.145022 -4.502301 2.2203133 5.967689 6.1308403 -6.02636 -8.7734585 1.09... |
135,867,729 | 8-amino-2,12-dihydroxy-4a,9-dihydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. It is an organic heterotetracyclic compound,... | 1.2279303 10.26822 -6.1193886 0.10380767 -0.8365765 -5.8174324 -6.4167233 4.842353 4.5496 3.550022 6.651948 -8.512562 -0.3398291 13.7601595 2.943103 -4.7210426 2.3204894 0.8133589 -15.383684 4.241584 -4.092568 -5.937505 -9.740759 -3.1174486 -6.9244595 0.7904684 -1.4209039 5.6634016 1.8905993 -4.527317 3.3732905 -0.4595... |
51,042,206 | Plakortolide P is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound. | 5.3270526 6.1800723 -0.23937249 -6.1975813 -1.2859087 -5.9475193 -7.35207 4.843744 -5.030162 6.8463 10.429232 -6.2759204 1.9813695 5.6211624 2.9854383 -6.7498026 7.8579645 5.2406545 -13.234904 2.0758598 -3.0918808 -8.07187 -4.365084 -6.493273 -5.23662 3.432799 1.2194835 13.925527 -3.6064453 -8.061972 0.6081883 -3.31263... |
9,876,967 | (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside is a sophoroside resulting from the formal condensation of the alcoholic hydroxy group of 17-hydroxyoleic acid with beta-sophorose. It is an (omega-1)-hydroxy fatty acid, a sophoroside and a sophorolipid. It derives from a (9Z)-17-hydroxyoctadec-9-enoic acid. It is a... | -0.57273865 9.405503 4.4006906 -6.5527997 0.5130304 -20.657654 -0.12743627 3.852668 5.8278213 5.954234 2.880879 -11.663378 -7.02117 5.916644 3.1854258 -5.585197 4.4506087 -2.6459398 -28.241976 9.903685 -8.358798 -14.052494 -8.9689665 -14.426516 -10.657325 7.9944825 2.4093366 13.603037 -2.9415636 -8.925375 2.458188 -4.9... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.