mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1(C(CCC1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC(O)=O</smiles> is A member of the class of prostaglandins A that is prosta-5,8(12),13,17-tetraen-1-oic acid carrying oxo and hydsroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S,17Z-stereoisomer). It has the role of xenobiotic metabolite. It has the role of rat metabolite. It is a conjugate acid of prostaglandin B3(1-). It is also related to or classified as prostaglandins B . It is also related to or classified as secondary alcohol .
The molecule <smiles>SC(CC(OC)=O)C</smiles> is Methyl 3-mercaptobutanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C1(=CC(=C(C=C1)OCC(C)C)C#N)C2=NC(=C(S2)C(=O)O)C</smiles> is A 1,3-thiazolemonocarboxylic acid that is 4-methyl-1,3-thiazole-5-carboxylic acid which is substituted by a 3-cyano-4-(2-methylpropoxy)phenyl group at position 2. It is an orally-active, potent, and selective xanthine oxidase inhibitor used for the treatment of chronic hyperuricaemia in patients with gout. It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as aromatic ether, 1,3-thiazolemonocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the N-acyl group is specified as (13Z)-docosenoyl. It has a role as a mouse metabolite. It derives from an erucic acid.
The molecule <smiles>CC1NC(=O)NC1CCCCCC(O)=O</smiles> is A hexanoic acid having a 5-methyl-2-oxoimidazolidin-4-yl group at the 6-position. It has the role of Escherichia coli metabolite. Its functional parent is hexanoic acid. It is a conjugate acid of dethiobiotin(1-). It is also related to or classified as monocarboxylic acid, ureas, imidazolidinone.
The molecule <smiles>OS(=O)(=O)S(=O)(=O)[O-]</smiles> is a sulfur oxoanion. It is a conjugate base of a dithionic acid. It is a conjugate acid of a dithionate(2-).
The molecule <smiles>OC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O</smiles> is A member of the class of  barbiturates that is barbituric acid substituted by cyclohexyl groups at positions 1 and 3, and by a (carboxymethyl)aminocarbonyl group at position 5. It is an inhibitor of hypoxia-inducible factor prolyl hydroxylase developed by GlaxoSmithKline for the treatment of anaemia in patients with chronic kidney disease. It has the role of EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor. It has the role of antiviral agent. It has the role of anti-anaemic agent. It is also related to or classified as N-acylglycine . It is also related to or classified as barbiturates .  It is also related to or classified as secondary carboxamide . It is also related to or classified as oxo monocarboxylic acid.
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)/C)C</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at position 7 and 4' and a geranyl group at position 8. It has a role as a plant metabolite. It is a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>O1[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(CO)=O)[C@@H](O)C[C@]1(O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H](OC(O)[C@@H]([C@H]3O)O)CO)O[C@@H]([C@@H]2O)CO)O)C(=O)O</smiles> is an amino trisaccharide consisting of an N-glycoloylneuraminosyl residue linked alpha(2->3) to a lactose moiety. It has the role of mammalian metabolite. It is also related to or classified as amino trisaccharide.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCC(=O)O)I</smiles> is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of glycine. It is a N-acylglycine, an organoiodine compound and a member of benzamides. It is a conjugate acid of a 2-iodohippurate.
The molecule <smiles>O[N+]([O-])=O.Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-isoconazole and nitric acid. It is also related to or classified as organic nitrate salt.
The molecule <smiles>O(C(CC(OC(=O)C)CCC)CCC1=CC(OC)=C(O)C=C1)C(=O)C</smiles> is [4]-Gingerdiol 3,5-diacetate. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[O][Si]([O-])=O</smiles> is trioxidosilicate(.1-). It is also related to or classified as silicon oxide, inorganic radical anion.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)N</smiles> is a secondary carboxamide resulting from acetylation of one of the amino groups of dapsone. It is a sulfone, an anilide, a secondary carboxamide and a member of acetamides. It derives from a dapsone.
The molecule <smiles>O1[C@@](CC(=O)C=2C1=CC(OC)=CC2O)(C=3C(O)=CC=CC3)[H]</smiles> is Dihydroechioidinin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CNC(=S)[S-]</smiles> is A dithiocarbamate anion resulting from the deprotonation of the thiol group of metam. It has the role of proinsecticide. It has the role of profungicide. It has the role of proherbicide. It has the role of pronematicide.  It is also related to or classified as dithiocarbamate anions . It is also related to or classified as organosulfur insecticide.
The molecule <smiles>C=1(C(CCC1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)NC(C[C@@H](C(=O)[O-])[NH3+])=O)NC(=O)C)O)NC(=O)C)O)O[C@@H]8O[C@@H]([C@@H]([C@H]8O)O)CO</smiles> is an amino acid zwitterion that is the zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[Eu+3]</smiles> is europium(3+).  It is also related to or classified as monoatomic trication . It is also related to or classified as europium cation, elemental europium.
The molecule <smiles>CC(=O)NCCCC(N)CC(O)=O</smiles> is A member of the class of beta-amino acids that is the N(6)-acetyl derivative of 3,6-diaminohexanoic acid. Its functional parent is hexanoic acid. It is a conjugate acid of 6-acetamido-3-aminohexanoate. It is also related to or classified as acetamides, beta-amino acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O</smiles> is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 4 has been converted into its sulfate derivative. It derives from a N-acetyl-beta-D-galactosamine.
The molecule <smiles>C[C@H]1N(CCN2C1=NN=C2C1=NC(C)=NS1)C(=O)C1=CC=C(F)C=C1</smiles> is A triazolopyrazine that is 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine substituted by 3-methyl-1,2,4-thiadiazol-5-yl, 4-fluorobenzoyl and methyl groups at positions 3, 7, and 8R, respectively. It is a prescription medicine used to reduce moderate to severe vasomotor symptoms due to menopause. It has the role of neurokinin-3 receptor antagonist. It is also related to or classified as tertiary carboxamide .    It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzamides, thiadiazoles, triazolopyrazine.
The molecule <smiles>C1=CC=C(C=C1)CCOC(=O)CC2=CNC3=CC=CC=C32</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of indole-3-acetic acid with the hydroxy group of 2-phenylethanol. It has a role as an antifungal agent and a fungal metabolite. It is a member of indoles and a carboxylic ester. It derives from a 2-phenylethanol and an indole-3-acetic acid.
The molecule <smiles>CCSC</smiles> is A methyl sulfide derivative in which a sulfur atom is substituted by one methyl and one ethyl group.  It is also related to or classified as methyl sulfide . It is also related to or classified as ethyl sulfide.
The molecule <smiles>O1C(C1C(OCC)=O)(C2=CC=CC=C2)C</smiles> is Phenylmethylglycidic ester. It is also related to or classified as epoxide . It is also related to or classified as carboxylic acid .
The molecule <smiles>[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)[NH2+]C(=O)c1cccc4O[Fe-3]56(Oc7cccc(C(=O)[NH2+]2)c7O5)(Oc2cccc(C(=O)[NH2+]3)c2O6)Oc14</smiles> is an iron chelate that is (3S,7S,11S)-3,7,11-triamino-1,5,9-trioxacyclododecane-2,6,10-trione in which each nitrogen has been acylated by a 2,3-dihydroxybenzoyl group, the six phenolic oxygen atoms being coordinated to Fe(III). It is a conjugate acid of ferrienterobactin(3-). It is also related to or classified as Fe(III)-complexed siderophore.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of an N-glycoloylneuraminosyl residue linked alpha(2->6) to a lactose moiety. It is also related to or classified as amino trisaccharide.
The molecule <smiles>C1=CC(=C2C(=C1)C(C3=C(C2=O)N4C(C5=C3C(=CC(=C5)C)O)(OC([C@@]4([C@H](CC)C)[H])=O)[H])=O)O</smiles> is A organic heteropentacyclic compound that is 1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridine which carries oxo groups at positions 2, 8 and 13, methyl group at position 5, hydroxy groups at positions 7 and 12, and a (2R)-butan-2-yl group at position 1. It is a mixture of epimers at the hemiaminal carbon (position 3a). It is also related to or classified as p-quinones, polyphenol, organic heteropentacyclic compound, jadomycin.
The molecule <smiles>CCCCC[C@H](/C=C/C=C\\CCCCCCCC(=O)O)OO</smiles> is the (R)-enantiomer of 13-HPODE It derives from an octadeca-9,11-dienoic acid. It is a conjugate acid of a 13(R)-HPODE(1-). It is an enantiomer of a 13(S)-HPODE.
The molecule <smiles>CNC(=S)S</smiles> is A member of the class of dithiocarbamic acids that is dithiocarbamic acid in which a hydrogen attached to the amino group has been replaced by a methyl group. It is used (most widely as the corresponding sodium salt, metam-sodium) as an agricultural pesticide, mainly as a broad spectrum soil fumigant for the control of weeds, nematodes, soil-borne insects and fungi. It has the role of proinsecticide. It has the role of profungicide. It has the role of proherbicide. It has the role of pronematicide. It is a conjugate acid of metam(1-).  It is also related to or classified as dithiocarbamic acids . It is also related to or classified as organosulfur insecticide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CC/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-). It is a conjugate base of a (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA.
The molecule <smiles>C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyisobutyryl-CoA; principal microspecies at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)S(=O)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)[O-]</smiles> is a non-proteinogenic dipeptide formed from L-gamma-glutamic acid and hercynyl-L-cysteine sulfoxide residues. It is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a dipeptide and a sulfoxide. It derives from a L-cysteine and a L-histidine. It is a conjugate acid of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide(1-).
The molecule <smiles>O[C@H](CCCCCCC/C=C\C[C@H](O)CC/C=C\CC)CCCCCC(O)=O</smiles> is Wuhanic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1</smiles> is A germacranolide with anthelminthic, antiparasitic and antiviral activities. It has the role of metabolite. It has the role of antiinfective agent. It has the role of antiparasitic agent. It has the role of anthelminthic drug. It has the role of antineoplastic agent. It has the role of antiviral drug. It is also related to or classified as heterobicyclic compound, germacranolide.
The molecule <smiles>C1=CC(=CC=C1C2C(OC3=C(C2=O)C=CC(=C3)O)O)O</smiles> is a hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 2, 7 and 4'. It is a hydroxyisoflavanone and a lactol.
The molecule <smiles>O(CCC(C)C)C(=O)C=1C(O)=CC=CC1</smiles> is Isoamyl salicylate. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O</smiles> is prostaglandin G2. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of prostaglandin G2(1-). It is also related to or classified as prostaglandins G .
The molecule <smiles>CCOP(=O)(OCC)OC1=NC(=NC(=C1)C)C(C)C</smiles> is an organic phosphate that is diethyl hydrogen phosphate in which the hydrogen of the hydroxy group has been replaced by a 6-methyl-2-(propan-2-yl)pyrimidin-4-yl group. It is a metabolite of the pesticide diazinon. It has a role as a marine xenobiotic metabolite. It is an organic phosphate and a member of pyrimidines.
The molecule <smiles>C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H](CC1)C(=C)C([O-])=O</smiles> is 6alpha-hydroxygermacra-1(10),4,11(13)-trien-12-oate. Its functional parent is costunolide. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C12=C(C=CC=C1)CC=3C2=C(C(=CC3)O)O</smiles> is A member of the class of  hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 3 and 4. It has the role of mouse metabolite. It is also related to or classified as hydroxyfluorenes.
The molecule <smiles>[C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N[C@H](CC=1C=C(C(=CC1)O)Cl)C(=O)[O-])=O)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as carboxylic acid anion . It is also related to or classified as phenols . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>CN(C)CCC1=C2C(=C(C(=C1SC)OC)OC)SSC3=C(C(=C(C(=C3S2)OC)OC)SC)CCN(C)C</smiles> is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, an antineoplastic agent and a marine metabolite. It is an aromatic ether, an aryl sulfide, an organosulfur heterocyclic compound, an organic heterotricyclic compound and a tertiary amino compound.
The molecule <smiles>C1=CC=C(C=C1)CCOC(CC2=CNC3=CC=CC=C23)=O</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of indole-3-acetic acid with the hydroxy group of 2-phenylethanol. It has the role of antifungal agent. It has the role of fungal metabolite. Its functional parent is indole-3-acetic acid. Its functional parent is 2-phenylethanol.  It is also related to or classified as carboxylic ester . It is also related to or classified as indoles.
The molecule <smiles>CCCCCCC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion that is 2-aminooctanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 2-aminooctanoic acid.
The molecule <smiles>O(C1=CC=C(CCC(=O)C)C=C1)C(=O)C</smiles> is Cuelure. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>P(=O)(O)(OCCN)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)OO2)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is prostaglandin H2. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as prostanoid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>O(CC1=CC=C(OC)C=C1)C(=O)CCC</smiles> is 4-Methoxybenzyl butanoate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O)O)O</smiles> is a tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated beta-glucosamine residue (at the reducing end). It is a partial structure of chlamydial lipopolysaccharide (LPS). It is an alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-D-GlcNAc and a glucosamine oligosaccharide.
The molecule <smiles>O(C=1C(O)=C(C(=O)C1OC)C(=O)/C=C/C2=CC=CC=C2)C</smiles> is Linderone. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C1(=CC(=C2C(=C1)C3=C(OC2=O)[C@]4([C@@H](C[C@@]3(O)C)OC)OC([C@@H](C4)O)=O)O)OC</smiles> is A benzochromene that is benzo[c]chromen-6-one which is substituted by hydroxy groups at positions 1, 4 and 7, methoxy groups at positions 3 and 9, a methyl group at position 1, and a 2-carboxy-2-hydroxyethyl group at position 4, and in which the carboxy group has undergone condensation with the 4-hydroxy group to afford the corresponding spirocyclic lactone. It is active against the pathogenic bacteria Agrobacterium tumefaciens, Bacillus subtilis, Pseudomonas lachrymans, Ralstonia solanacearum, Staphylococcus hemolyticus, and Xanthomonas vesicatoria, with MIC values in the range 25-100 mug/mL. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as oxaspiro compound, benzochromene.
The molecule <smiles>CC1=CC(=O)C(=C(C1=O)OC)OC</smiles> 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.
The molecule <smiles>CC(=O)C1=CC=C(C)S1</smiles> is A thiophene that is substituted by acetyl and methyl groups at positions 2 and 5, respectively. It has the role of flavouring agent. It is also related to or classified as thiophenes, methyl ketone, aromatic ketone.
The molecule <smiles>P(=O)(O)(OCCN)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is prostaglandin G2.  It is also related to or classified as prostanoid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as hydroperoxy fatty ester.
The molecule <smiles>COC(=O)CCCCCC(C(=C)C(=O)O)C(=O)OC</smiles> is a tensyuic acid that is tensyuic acid B in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid and a methyl ester. It derives from a tensyuic acid B.
The molecule <smiles>[C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N[C@H](CC=1C=C(C(=CC1)O)Cl)C(=O)[O-])=O)OCC</smiles> is major microspecies at pH 7.3. It is also related to or classified as carboxylic acid anion . It is also related to or classified as phenols . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>C[C@@H]1C(=CCC[C@]1(C)CC[C@]2(C=CC3=C(C(=CC(=C3O2)OC)OC)O)C)C</smiles> is a sesquiterpenoid that is 6,8-dimethoxy-2,2-dimethyl-2H-chromen-5-ol in which the hydrogen of one of the methyl groups at position 2 is replaced by a [(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]methyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and shows moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpenoid, a member of chromenes, a member of phenols and an aromatic ether.
The molecule <smiles>COC(C)OC</smiles> is an acetal that is dimethoxymethane substituted by a methyl group at position 1. It has the role of flavouring agent. It has the role of plant metabolite. Its functional parent is dimethoxymethane. It is also related to or classified as diether, acetal.
The molecule <smiles>Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12</smiles> is A benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1 and by hydroxy groups at positions 3, 7, and 9. It is the most important mycotoxin produced by the black mould Alternaria species, which are the most common mycoflora infecting small grain cereals worldwide. It has the role of metabolite. It has the role of mycotoxin. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It is also related to or classified as phenols . It is also related to or classified as benzochromenone.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)C)O</smiles> is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as acetyl; major species at pH 7.3. It is a conjugate base of a N-acetylsphingosine 1-phosphate.
The molecule <smiles>CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)C=C1</smiles> is an S-glycosyl compound that is 1-thio-beta-L-xylopyranose in which the anomeric hydroxy group is replaced by a 4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl group and the thiol is replaced by a methylsulfanediyl group. It is an inhibitor of SGLT1 and SGLT2 that is approved to reduce the risk of cardiovascular death, hospitalization for heart failure, and urgent heart failure visit in adults with heart failure or type 2 diabetes mellitus, chronic kidney disease, and other cardiovascular risk. It has the role of sodium-glucose transport protein subtype 1 inhibitor. It has the role of hypoglycemic agent. It has the role of antihypertensive agent. It has the role of sodium-glucose transport protein subtype 2 inhibitor. It has the role of cardioprotective agent. It is also related to or classified as C-glycosyl compound, S-glycosyl compound, aromatic ether, monochlorobenzenes.