The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is kaempferol attached to  alpha-L-rhamnopyranosyl residues at positions 3 and 7 respectively via glycosidic linkages. It has been isolated from the aerial parts of Vicia faba and Lotus edulis. It has the role of antidepressant . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of bone density conservation agent . It has the role of immunomodulator . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is kaempferol .  It is also related to or classified as alpha-L-rhamnoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as polyphenol , dihydroxyflavone , monosaccharide derivative .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is 4beta-(hydroxymethyl)-4alpha-methyl-5alpha-cholest-7-en-3beta-ol. It is also related to or classified as 3beta-hydroxy-4beta-hydroxymethyl-4alpha-methylsteroid  . It is also related to or classified as 3beta-hydroxy steroid  .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O</smiles> is a homoflavonoid glycoside that is ophioglonol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside, a hydroxy homoflavonoid and a monosaccharide derivative. It derives from an ophioglonol.


The molecule <smiles>O1C2=C(C(OC)=CC(OCC=C(C)C)=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1C2=C(C(OC)=CC(OCC=C(C)C)=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3</smiles> is 4'-Hydroxy-3,5,8,3'-tetramethoxy-7-prenyloxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)[C@@H]1CC[C@@](C)(C=C)[C@H](C(C)=C)C1=O</smiles> <smiles>CC(C)[C@@H]1CC[C@@](C)(C=C)[C@H](C(C)=C)C1=O</smiles> is (+)-Shyobunone. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C([C@@H]([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O)O</smiles> is a galactonolactone that is 3,4-dihydroxydihydrofuran-2(3H)-one substituted by a 1,2-dihydroxyethyl group at position 5 (the 3S,4S,5R-isomer). It has a role as a plant metabolite. It derives from a L-galactonic acid.


The molecule <smiles>[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1</smiles> <smiles>[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1</smiles> is 5,6,7,8-tetrahydromethanopterin. It is a conjugate acid of 5,6,7,8-tetrahydromethanopterin(3-) . It is also related to or classified as tetrahydromethanopterin .


The molecule <smiles>CNC1=CC=CC=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O</smiles> is a purine ribonucleoside 5'-triphosphate that is GTP substituted at the 3' position by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a 3'-MANT-GDP.


The molecule <smiles>COC1=C(C(=C(C=C1C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O</smiles> is a para-terphenyl that is the 6'-O-desmethyl deriavtive of terphenyllin. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of resorcinols and a member of guaiacols. It derives from a terphenyllin.


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])[C@H](C[NH3+])OP(=O)([O-])[O-]</smiles> is conjugate base of erythro-5-phosphonooxy-L-lysine in which the carboxy and phospho groups are anionic and both primary amino groups are cationic; major species at pH 7.3. It is a conjugate base of an erythro-5-phosphonooxy-L-lysine.


The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is henicosan-1-ol substituted by a methyl group at position 20. It derives from a henicosan-1-ol. It derives from a hydride of a henicosane.


The molecule <smiles>O1C(=C(OC)C(=O)C2=C1C(O)=C(O)C=C2)C3=CC(O)=C(O)C=C3</smiles> <smiles>O1C(=C(OC)C(=O)C2=C1C(O)=C(O)C=C2)C3=CC(O)=C(O)C=C3</smiles> is Transilitin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CCC2=C1C=C1C(C)(C)OO[C@@]1(O)C[C@H]2C</smiles> <smiles>C[C@@H]1CCC2=C1C=C1C(C)(C)OO[C@@]1(O)C[C@H]2C</smiles> is (+)-Dioxosarcoguaiacol, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)C1)O/C(/[C@@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O)=C/3\[C@@H]4C(C)(C)[C@H](CC3)C4</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)C1)O/C(/[C@@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O)=C/3\[C@@H]4C(C)(C)[C@H](CC3)C4</smiles> is A monoterpene glycoside with formula C21H34O10, originally isolated from the roots of Paeonia lactiflora. It has the role of plant metabolite . Its functional parent is beta-pinene . It is also related to or classified as disaccharide derivative , monoterpene glycoside .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-galactofyanosyl and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactofuranose and a N-acetyl-D-glucosamine.


The molecule <smiles>C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1C[C@@H]([C@@H]2C6=CC7=C(C=C6)C=CN=C7)O)O5)N(C)C)O)O</smiles> is a member of the class of cortistatins that is cortistatin A in which the hydrogen at the 16beta position has been replaced by a hydroxy group. It is a member of cortistatins, a diol and a secondary alcohol. It derives from a cortistatin A.


The molecule <smiles>C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C(=CC=C4)O</smiles> is a member of the class of tetraphenes that is tetraphene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a urinary hydroxylated metabolite of tetraphene (benzo[a]anthracene). It has a role as a human xenobiotic metabolite. It is a member of tetraphenes and a member of phenols. It derives from a hydride of a tetraphene.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is octatriacontanoic acid having six double bonds located at positions 23, 26, 29, 32 and 35 (the 23Z,26Z,29Z,32Z,35Z-isomer). It is an omega-3 fatty acid and an octatriacontapentaenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoate.


The molecule <smiles>C1CNc2ncncc2N1</smiles> <smiles>C1CNc2ncncc2N1</smiles> is 5,6,7,8-tetrahydropteridine. It has the role of cofactor . It has the role of Escherichia coli metabolite . It is also related to or classified as pteridines .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino hexasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminylresidues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl attached at the 3-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(O)c2[C@H]1[C@H](O)[C@H](Oc2cc(O)cc(O)c12)c1cc(O)c(OC)c(O)c1</smiles> <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(O)c2[C@H]1[C@H](O)[C@H](Oc2cc(O)cc(O)c12)c1cc(O)c(OC)c(O)c1</smiles> is (4alpha->8)-bis-4'-O-methylgallocatechin. It is also related to or classified as proanthocyanidin , biflavonoid , hydroxyflavan , methoxyflavan .


The molecule <smiles>O=Cc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3</smiles> <smiles>O=Cc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3</smiles> is 2-formylporphyrin. It is also related to or classified as aldehyde  . It is also related to or classified as beta-formylporphyrin .


The molecule <smiles>COC(=O)C(NC(=O)OC(C)(C)C)=Cc1ccc2nc(Oc3ccccc3)ccc2c1</smiles> <smiles>COC(=O)C(NC(=O)OC(C)(C)C)=Cc1ccc2nc(Oc3ccccc3)ccc2c1</smiles> is methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolyl)acrylate. Its functional parent is 2-aminoacrylic acid . Its functional parent is tert-butanol .  It is also related to or classified as methyl ester  . It is also related to or classified as carbamate ester , quinolines , aromatic ether .


The molecule <smiles>C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is a tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. It has a role as a food acidity regulator, a chelator, an antimicrobial agent and a fundamental metabolite. It is a conjugate acid of a citrate(1-) and a citrate anion.


The molecule <smiles>CCCCCCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol that has octanoyl as the 1-acyl group. It is a 1-monooctanoylglycerol and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-octanoyl-sn-glycerol.


The molecule <smiles>CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-tyrosine. It is an acetamide and a dipeptide.


The molecule <smiles>CC1=CC(=C(C=C1N=NC2=CC(=C(C=C2)OC)S(=O)(=O)O)OC)N</smiles> is an arenesulfonic acid that is 2-methoxybenzenesulfonic acid substituted at position 5 by a (4-amino-5-methoxy-2-methylphenyl)diazenyl group. The sodium salt is the histological dye 'Sirius scarlet GG'. It has a role as a histological dye and a fluorochrome. It is a member of azobenzenes, an aromatic ether, a substituted aniline and an arenesulfonic acid. It is a conjugate acid of a 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate.


The molecule <smiles>C1=CC2=CC(=C(C(=C2C(=O)C(=C1)O)O)O)O</smiles> is a cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6. It has a role as an antibacterial agent, an antioxidant, an EC 1.17.3.2 (xanthine oxidase) inhibitor and a protective agent. It is a tetrol, a cyclic ketone and a member of phenols. It derives from a hydride of a 5H-benzocycloheptene.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#CC)c1ccc(cc1)N(C)C</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#CC)c1ccc(cc1)N(C)C</smiles> is mifepristone. It has the role of hormone antagonist . It has the role of contraceptive drug . It has the role of synthetic oral contraceptive . It has the role of abortifacient . It is also related to or classified as 3-oxo-Delta(4) steroid  .  It is also related to or classified as acetylenic compound  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=C4C=CC(=O)OC4=C3)CO</smiles> is a pyranobenzodioxin obtained by formal cyclocodensation between syringylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of coumarins, a dimethoxybenzene, a member of phenols, a primary alcohol, a lignan and a pyranobenzodioxin. It derives from an esculetin and a 2,6-dimethoxyphenol.


The molecule <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(O)c2[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1</smiles> <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(O)c2[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1</smiles> is epicatechin-(4beta->8)-4'-O-methylgallocatechin. It has the role of metabolite . It is also related to or classified as proanthocyanidin .


The molecule <smiles>O=C1CCNC(=O)N1</smiles> <smiles>O=C1CCNC(=O)N1</smiles> is A pyrimidine obtained by formal addition of hydrogen across the 5,6-position of uracil. It has the role of metabolite . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is uracil . It is also related to or classified as pyrimidone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is tetracosananoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.


The molecule <smiles>COC1=CC=CC2=C1C(=CN2)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a tripeptide that is glutathione in which the side-chain thiol group of the cysteine residue is substituted by a 4-methoxyindol-3-ylmethyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a glutathione derivative and a tripeptide. It derives from an indole-3-methanol.


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)OP(=O)(O)O</smiles> is a carbohydrate phosphate that is the 6-O-phospho derivative of 2-amino-2-deoxy-D-gluconic acid. It is a gluconic acid derivative and a carbohydrate phosphate. It derives from a 2-amino-2-deoxy-D-gluconic acid. It is a conjugate acid of a D-glucosaminic acid 6-phosphate(2-).


The molecule <smiles>C[N+](C)(C)CCCC([O-])=O</smiles> <smiles>C[N+](C)(C)CCCC([O-])=O</smiles> is an amino-acid betaine gamma-aminobutyric acid zwitterion in which all of the hydrogens attached to the nitrogen are replaced by methyl groups. It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is gamma-aminobutyrate . Its functional parent is gamma-aminobutyric acid zwitterion . It is also related to or classified as amino-acid betaine .


The molecule <smiles>C#C[C@@H](/C=C/CCCCCCCCCCC/C=C\\CCCCCCCCC/C=C/[C@H](C#C)O)O</smiles> is an enyne that is (4E,15Z,28E)-dotriaconta-4,15,28-triene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-stereoiosmer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.


The molecule <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(O)c2[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(O)c12)c1cc(O)c(O)c(O)c1</smiles> <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(O)c2[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(O)c12)c1cc(O)c(O)c(O)c1</smiles> is epigallocatechin-(4beta->8)-4'-O-methylgallocatechin. It has the role of metabolite . It is also related to or classified as proanthocyanidin .


The molecule <smiles>C[C@@]1(N(C(CO1)(C)C)C(=O)N2C=CN=C2)CCCC3=CC=C(C=C3)Cl.C[C@@]1(N(C(CO1)(C)C)C(=O)N2C=CN=C2)CCCC3=CC=C(C=C3)Cl.C(=C/C(=O)O)\\C(=O)O</smiles> is a fumarate salt prepared from (S)-oxpoconazole by reaction of one molecule of fumaric acid for every two molecules of (S)-oxpoconazole. It contains a (S)-oxpoconazole(1+). It is an enantiomer of a (R)-oxpoconazole fumarate.


The molecule <smiles>C/C=C/[C@@H]([C@@H](/C=C/C1=C(C(=CC=C1)O)CO)O)O</smiles> is a member of the class of benzyl alcohols resulting from the formal reduction of the aldehyde group of pyriculol. Produced by the rice blast fungus Magnaporthe oryzae. It has a role as a fungal metabolite. It is a heptaketide, a tetrol, a secondary allylic alcohol, a homoallylic alcohol, a member of benzyl alcohols and a member of phenols. It derives from a pyriculol.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=CC(=NC6=O)N)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)O</smiles> is a double-stranded DNA polynucleotide comprising in one strand a repeating sequence of one thymidine residue and and two deoxycytidine residues, with in a complementary strand a repeating sequence of two deoxyguanosine residues and one deoxyadenosine residue, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(TCC)] and a poly[d(GGA)].


The molecule <smiles>CC(CCCCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 11-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a medium-chain fatty acid anion and an (omega-1)-hydroxy fatty acid anion. It derives from a dodecanoate. It is a conjugate base of an 11-hydroxylauric acid.


The molecule <smiles>O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1</smiles> is epigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate. It has the role of metabolite . It is also related to or classified as proanthocyanidin .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(C=2C=CC=CC2)=O)O)O)O)O[C@@]34[C@]5([C@@](C3)([C@@]6(O[C@]5(O[C@]4(C6)C)[H])O)[H])COC(C7=CC=C(C=C7)O)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(C=2C=CC=CC2)=O)O)O)O)O[C@@]34[C@]5([C@@](C3)([C@@]6(O[C@]5(O[C@]4(C6)C)[H])O)[H])COC(C7=CC=C(C=C7)O)=O</smiles> is A monoterpene glycoside with formula C30H32O13, originally isolated from Paeonia suffruticosa. It has the role of radical scavenger . It has the role of plant metabolite . It is also related to or classified as alpha-D-glucoside  .  It is also related to or classified as lactol  .    It is also related to or classified as 4-hydroxybenzoate ester  . It is also related to or classified as bridged compound , O-acyl carbohydrate , cyclic acetal , monoterpene glycoside .


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)OP(=O)(O)O)O)O)O</smiles> is a ribose monophosphate that is D-ribose substituted at position 1 by a phosphate group. It has a role as a metabolite. It derives from a D-ribose.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#18. It derives from an oscr#18. It is a conjugate acid of an oscr#18-CoA(4-).


The molecule <smiles>C[C@H](CC(CC(C)C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 23-hydroxy steroid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>C1[C@H](NCC1O)C(=O)O</smiles> is the L-stereoisomer of 4-hydroxyproline. It is a 4-hydroxyproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 4-hydroxy-L-prolinate. It is an enantiomer of a 4-hydroxy-D-proline. It is a tautomer of a 4-hydroxy-L-proline zwitterion.


The molecule <smiles>CC[C@H]([C@H](CCN1C(=CN=C2C1=NC(=O)NC2=O)C)O)O</smiles> is a pteridine that is lumazine substituted with a 1,2-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.


The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\\C/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid.


The molecule <smiles>COc1cccc2CC(OC(=O)c12)c1ccc(O)cc1</smiles> <smiles>COc1cccc2CC(OC(=O)c12)c1ccc(O)cc1</smiles> is scorzotomentosin, (rac)-. It has the role of metabolite . It is also related to or classified as 2-benzopyran .


The molecule <smiles>CS(=O)(=O)CC[C@@H](C(=O)O)N</smiles> is an L-methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It has a role as an animal metabolite. It is a L-methionine derivative, a non-proteinogenic L-alpha-amino acid and a methionine sulfone. It is a tautomer of a methionine sulfone zwitterion.


The molecule <smiles>[H]C(C1=CC=C(O1)[N+]([O-])=O)=C1C(=O)NN(C1=O)C1=CC=C(C=C1)C(=O)OCC</smiles> <smiles>[H]C(C1=CC=C(O1)[N+]([O-])=O)=C1C(=O)NN(C1=O)C1=CC=C(C=C1)C(=O)OCC</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 4-{4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl}benzoic acid with ethanol. It is an irreversible and cell-permeable inhibitor of ubiquitin-activating enzyme E1. It has the role of EC 6.2.1.45 (E1 ubiquitin-activating enzyme) inhibitor . It has the role of antineoplastic agent . It is also related to or classified as ethyl ester  . It is also related to or classified as furans , C-nitro compound , benzoate ester , pyrazolidines .


The molecule <smiles>CCCC(=O)[O-].[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of butyric acid by a sodium ion. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It contains a butyrate.


The molecule <smiles>CC(=O)c1ccc(O)cc1</smiles> <smiles>CC(=O)c1ccc(O)cc1</smiles> is A monohydroxyacetophenone carrying a hydroxy substituent at position 4'. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as monohydroxyacetophenone .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleylglycerone 3-phosphate.


The molecule <smiles>CC(=C)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> <smiles>CC(=C)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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of methacrylic acid. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is coenzyme A . Its functional parent is methacrylic acid . It is a conjugate acid of methacrylyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCO.O.O.[Cl-].[Cl-]</smiles> is a hydrate that is the dihydrate form of thiamine hydrochloride. It has a role as a B vitamin. It contains a thiamine hydrochloride.


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)C4(CC5=CC=CC=C5C4)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>Oc1cccc2\C(OC(=O)c12)=C\c1ccc(O)c(O)c1</smiles> <smiles>Oc1cccc2\C(OC(=O)c12)=C\c1ccc(O)c(O)c1</smiles> is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a 3,4-dihydroxybenzylidene group at position 3. It has been isolated from the roots of  Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as gamma-lactone  . It is also related to or classified as isobenzofuranone .


The molecule <smiles>COC(=O)[C@H](CC1=CC=CC=C1)N</smiles> is an alpha-amino acid ester that is the methyl ester of L-phenylalanine. It is an alpha-amino acid ester and a L-phenylalanine derivative.


The molecule <smiles>CN[C@]1(CCCCC1=O)C2=CC=CC=C2Cl</smiles> is the R- (less active) enantiomer of ketamine. It has a role as an intravenous anaesthetic, an analgesic and a NMDA receptor antagonist. It is an enantiomer of an esketamine.


The molecule <smiles>CC1(C)[C@]2([C@](CC([C@@]1(C2)[H])=O)(CO)[H])[H]</smiles> <smiles>CC1(C)[C@]2([C@](CC([C@@]1(C2)[H])=O)(CO)[H])[H]</smiles> is A cyclic monoterpene ketone that is bicyclo[3.1.1]heptan-2-one which is substituted at positions 4, 6, and 6 by hydroxymethyl, methyl, and methyl groups (the 1R,4S,5R stereoisomer). It has been found in Japanese Paeoniae Radix, which has been used in various Chinese medicinal preparations as an anodyne, sedative, antispasmodic, and astringent. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as cyclic monoterpene ketone , monoterpenoid , carbobicyclic compound .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CCC1C(O1)(C)C)/C)/C)C</smiles> is a squalene triterpenoid obtained by formal epoxidation across the 2,3 C=C bond of squalene. It is an epoxide and a squalene triterpenoid. It derives from a hydride of a squalene.


The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is the conjugate base of isovitexin 2''-O-beta-D-glucoside arising from selective deprotonation of 6-hydroxy group; major species at pH 7.3. It is a conjugate base of an isovitexin 2''-O-beta-D-glucoside.


The molecule <smiles>COC1=CC2=C(C=C1)OC[C@H]([C@@H]2OS(=O)(=O)[O-])C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O</smiles> is an organosulfonate oxoanion that is the conjugate base of torvanol A hydrogen sulfate. It is a conjugate base of a torvanol A hydrogen sulfate.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)C2Cc3cccc(O)c3C(=O)O2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)C2Cc3cccc(O)c3C(=O)O2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is hydrangenol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  . It is also related to or classified as monosaccharide derivative , dihydroisocoumarins .


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])[Se]</smiles> is zwitterionic form of L-selenocysteine having a anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a L-selenocysteine.


The molecule <smiles>C[C@@]1(C[C@]2([C@H](CC(=O)O2)OO1)C)CCCCCC/C=C/C=C/C3=CC=CC=C3</smiles> 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.


The molecule <smiles>CC(C)CC(C(=O)NC/C=C/C=C\\C=C\\C(=C\\C=C/C=C(/C)\\C(CC(=O)N/C(=C\\C=C\\C=C\\C(C)C(=O)O)/C)O)\\C)O</smiles> is a polyene antibiotic obtained from Bacillus subtilis 168 that is active against a broad spectrum of bacteria. It is notoriously unstable. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is an enamine, a secondary alcohol, a polyketide, a polyene antibiotic and a monocarboxylic acid amide.


The molecule <smiles>[Fe]</smiles> <smiles>[Fe]</smiles> is an iron group element atom that has atomic number 26. It has the role of micronutrient . It has the role of Escherichia coli metabolite . It is also related to or classified as iron group element atom .


The molecule <smiles>COc1cc(ccc1O)[C@H]1O[C@@H](O)[C@H]2[C@H]1CO[C@H]2c1ccc(O)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@H]1O[C@@H](O)[C@H]2[C@H]1CO[C@H]2c1ccc(O)c(OC)c1</smiles> is A lignan that is pinoresinol substituted by a hydroxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite . Its functional parent is pinoresinol . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  . It is also related to or classified as furofuran .


The molecule <smiles>Oc1cc2cc([nH]c2cc1O)C([O-])=O</smiles> <smiles>Oc1cc2cc([nH]c2cc1O)C([O-])=O</smiles> is 5,6-dihydroxyindole-2-carboxylate. It has the role of human metabolite . It is a conjugate acid of 5,6-dioxidoindole-2-carboxylate . It is also related to or classified as dihydroxyindole , indolecarboxylate .


The molecule <smiles>CC(C(=O)[O-])O.[Na+]</smiles> is an organic sodium salt having lactate as the counterion. It has a role as a food preservative and a food acidity regulator. It is an organic sodium salt and a lactate salt. It contains a lactate.


The molecule <smiles>CCO[C@@H](CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)O</smiles> is a monocarboxylic acid that is (2S)-2-ethoxy-3-(p-ethoxyphenyl)propanoic acid in which one of the methyl hydrogens of the p-ethoxy substituent has been replaced by the nitrogen of 2-methyl-5-[4-(methylthio)phenyl]-1H-pyrrole. An agonist at the subtypes alpha and gamma of the peroxisome proliferator-activated receptor (PPAR) with predominant PPARalpha activity, it is used in the treatment of type 2 diabetes. It has a role as a PPARgamma agonist, a hypoglycemic agent and a PPARalpha agonist. It is a member of pyrroles, a monocarboxylic acid, a methyl sulfide and an aromatic ether.


The molecule <smiles>C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\\C)OC)(NC(=O)O2)O</smiles> is an organic heterotetracyclic compound and 19-membered macrocyclic lactam antibiotic originally isolated from the Ethiopian shrub Maytenus serrata but also found in other Maytenus species. It exhibits cytotoxicity against many tumour cell lines. It has a role as a plant metabolite, an antimicrobial agent, an antineoplastic agent, a tubulin modulator and an antimitotic. It is an epoxide, a carbamate ester, an organochlorine compound, an alpha-amino acid ester, an organic heterotetracyclic compound and a maytansinoid.


The molecule <smiles>FC(F)(F)S(=O)(=O)Oc1ccc2nc(Oc3ccccc3)ccc2c1</smiles> <smiles>FC(F)(F)S(=O)(=O)Oc1ccc2nc(Oc3ccccc3)ccc2c1</smiles> is A member of the class of quinolines that is 2,6-dihydroxyquinoline in which the hydroxy group at position 2 has been converted to the corresponding phenyl ether while that at position 6 has been converted to the corresponding triflate ester.  It is also related to or classified as triflate ester  . It is also related to or classified as quinolines .


The molecule <smiles>Cc1c[nH]cn1</smiles> <smiles>Cc1c[nH]cn1</smiles> is imidazole substituted at position 4 by a methyl group. It has the role of carcinogenic agent . It has the role of reaction intermediate . It is also related to or classified as imidazoles .


The molecule <smiles>C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 24 (24S-stereoisomer). It has a role as a human metabolite. It is a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid, a 24-hydroxy steroid and a C27-steroid. It derives from a cholesta-5,7-dien-3beta-ol.


The molecule <smiles>CCN(CC)C1=CC=C(C=C1)C=O</smiles> is a member of the class of benzaldehydes carrying a diethylamino substituent at position 4. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a member of benzaldehydes, a tertiary amino compound and an aromatic amine.


The molecule <smiles>O[C@H]([C@H]1OC(=O)c2c1cccc2O)c1ccc(O)cc1</smiles> <smiles>O[C@H]([C@H]1OC(=O)c2c1cccc2O)c1ccc(O)cc1</smiles> is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (S)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite . It is also related to or classified as phenols  . 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 isobenzofuranone .


The molecule <smiles>C(CCN)C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4alpha. It derives from a L-lysine and a D-glutamic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl derivatives. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Gal-(1->3)-alpha-D-GalNAc.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is a linear amino trisaccharide consisting of a chain of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=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 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxohexacosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a hexacosanoyl-CoA and a 3-oxohexacosanoic acid. It is a conjugate acid of a 3-oxohexacosanoyl-CoA(4-).


The molecule <smiles>COC[C@@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2OC)OC)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OC4=C5COC(=O)C5=C(C6=CC(=C(C=C64)OC)OC)C7=CC8=C(C=C7)OCO8)CO)OC)OC</smiles> is a member of the class of cleistanthins that is cleistanthin C in which the hydroxy group at position 4 of the 2,3-di-O-methyl-beta-D-xylopyranosyl moiety has been converted to the corresponding 2,3,5-tri-O-methyl-D-xylofuranoside. It is a member of cleistanthins and a trisaccharide derivative. It derives from a cleistanthin C.


The molecule <smiles>O[C@@H]([C@H]1OC(=O)c2c1cccc2O)c1ccc(O)cc1</smiles> <smiles>O[C@@H]([C@H]1OC(=O)c2c1cccc2O)c1ccc(O)cc1</smiles> is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (R)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite . It is also related to or classified as phenols  . 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 isobenzofuranone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=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 very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexacosanoic (cerotic) acid.. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hexacosanoic acid. It is a conjugate acid of a hexacosanoyl-CoA(4-).


The molecule <smiles>O1[C@@]2([C@]3(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@@]([C@@](C3)([C@H](O)C2)[H])(C1=O)COC(=O)C5=CC=CC=C5)C</smiles> <smiles>O1[C@@]2([C@]3(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@@]([C@@](C3)([C@H](O)C2)[H])(C1=O)COC(=O)C5=CC=CC=C5)C</smiles> is A monoterpene glycoside with formula C23H28O11, originally isolated from the roots of Paeonia lactiflora. It has the role of neuroprotective agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . 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 bridged compound , benzoate ester , monoterpene glycoside .


The molecule <smiles>C1[C@@H]2CC([C@H]1[C@@]([C@@H]2C3=CC=CC=C3)(C(=O)C4=CC=CC=C4)N)OC(=O)CCC(=O)O</smiles> is a dicarboxylic acid monoester that is succinic acid monoesterified with 6-endo-amino-6-exo-benzoyl-5-exo-phenylnorbornan-2-ol It is a primary amino compound, a dicarboxylic acid monoester, an aromatic ketone and a hemisuccinate. It derives from a succinic acid. It derives from a hydride of a norbornane.


The molecule <smiles>CCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O</smiles> is a polyketide isolated from the bark of Asimina triloba. It has been shown to exhibit cytotoxicity in the NCI human tumor cell line screen. It has a role as a plant metabolite and an antineoplastic agent. It is a polyketide, a butenolide and a triol.


The molecule <smiles>CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is adenosine with the hydroxy group at C-5' substituted with a methylthio (methylsulfanyl) group. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of algal metabolite . Its functional parent is adenosine . It is also related to or classified as thioadenosine .


The molecule <smiles>[N-]=[N+]=[N-].[Na+]</smiles> is the sodium salt of hydrogen azide (hydrazoic acid). It has a role as a mutagen, an antibacterial agent and an explosive. It contains an azide anion.


The molecule <smiles>C(CCC(=O)[O-])CC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of adipic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of an adipate(1-).


The molecule <smiles>OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)C3Cc4cccc(O)c4C(=O)O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> <smiles>OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)C3Cc4cccc(O)c4C(=O)O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> is A member of the class of dihydroisocoumarins that is hydrangenol attached to a  beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is hydrangenol . It is also related to or classified as phenols  . It is also related to or classified as disaccharide derivative , dihydroisocoumarins .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=3OC(C(=O)C3C=C2)=CC4=CC(O)=C(O)C=C4)COC(=O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=3OC(C(=O)C3C=C2)=CC4=CC(O)=C(O)C=C4)COC(=O)C</smiles> is Maritimetin 6-(6''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as aurones  .


The molecule <smiles>OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1</smiles> <smiles>OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1</smiles> is A tetrahydroxyflavone in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an anti-inflammatory agent and an immune system modulator as well as being active against several cancers. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of radical scavenger . It has the role of immunomodulator . It has the role of vascular endothelial growth factor receptor antagonist . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor . It has the role of nephroprotective agent . It has the role of plant metabolite . It has the role of c-Jun N-terminal kinase inhibitor . It is a conjugate acid of luteolin-7-olate . It is also related to or classified as 3'-hydroxyflavonoid  . It is also related to or classified as tetrahydroxyflavone  .


The molecule <smiles>C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O</smiles> is a member of the class of N-benzoyl-D-arginines that is D-arginine in which one of the hydrogens of attached to the alpha-amino group has been replaced by a benzoyl group. It is a member of benzamides and a member of N-benzoyl-D-arginines. It is an enantiomer of a N-benzoyl-L-arginine. It is a tautomer of a N-benzoyl-D-arginine zwitterion.


The molecule <smiles>CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)NC</smiles> is a glycopeptide that is vancomycin lacking the vancoaminyl residue. It has a role as an antimicrobial agent and a bacterial metabolite. It is a monosaccharide derivative, a cyclic ether, a heterodetic cyclic peptide, a polyphenol, an organochlorine compound and a glycopeptide. It derives from a vancomycin aglycone. It is a tautomer of a devancoaminyl vancomycin zwitterion.


The molecule <smiles>O1[C@@]2([H])[C@]3([C@]4(O[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@]5(O[C@@]14C)[H])CO)[H])C[C@]3(C(C2)=O)[H])COC(C=6C=CC=CC6)=O</smiles> <smiles>O1[C@@]2([H])[C@]3([C@]4(O[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@]5(O[C@@]14C)[H])CO)[H])C[C@]3(C(C2)=O)[H])COC(C=6C=CC=CC6)=O</smiles> is an organic heteropentacyclic compound with formula C23H26O10, isolated from several species of Paeoniae. It has the role of plant metabolite . It is also related to or classified as bridged compound , benzoate ester , organic heteropentacyclic compound , cyclic ketone , cyclic ketal .


The molecule <smiles>C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-]</smiles> is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(2-). It is a conjugate acid of a pentetate(4-).


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Galp-(1->2)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose . Its functional parent is beta-D-galactose . It is also related to or classified as beta-D-Galp-(1->2)-D-Glcp  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a tetradecasaccharide derivative in which two N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC(=C4)O</smiles> is a hydroxychrysene that is chrysene in which the hydrogen at position 2 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite and a xenoestrogen.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cccc3CC(OC(=O)c23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cccc3CC(OC(=O)c23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has been isolated from the roots of   Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is hydrangenol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  . It is also related to or classified as monosaccharide derivative , dihydroisocoumarins .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride resulting from the formal condensation of 1-(all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with one of the primary hydroxy groups of glycerol. It has a role as a cyclooxygenase 2 inhibitor and an EC 3.1.1.4 (phospholipase A2) inhibitor. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.


The molecule <smiles>CCCCC(CC)COC(=O)CC1=CC=C(C=C1)O/C(=C/2\\C3=CC=CC=C3NC2=O)/C4=CC=CC=C4</smiles> is an indole alkaloid isolated from Isatis costata and exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an enol ether, an indole alkaloid, a member of indolones and a carboxylic ester. It derives from a 2-ethylhexan-1-ol.


The molecule <smiles>CC1=CC(=C(C(=C1)C)CC(C(=O)O)N)C</smiles> is a non-proteinogenic alpha-amino acid that is phenylalanine in which the phenyl ring is methylated at positions 2, 4 and 6. It is a phenylalanine derivative and a non-proteinogenic alpha-amino acid.


The molecule <smiles>C(C=O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by removal of four protons from the triphosphate function of glycolaldehyde triphosphate; major species at pH 7.3. It is a conjugate base of a glycolaldehyde triphosphate.


The molecule <smiles>COc1cc(ccc1O)[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CO[C@H]2c1ccc(O)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CO[C@H]2c1ccc(O)c(OC)c1</smiles> is A lignan that is pinoresinol attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roost of Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is pinoresinol . It is also related to or classified as guaiacols  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as lignan  . It is also related to or classified as furofuran , monosaccharide derivative .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O</smiles> is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid carrying an oxo substituent at position 5. An intermediate of specialised proresolving mediators. It is an enone, an icosanoid, a long-chain fatty acid, an oxo fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate.


The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is the 3'-O-methyl derivative of luteolin. It has the role of antioxidant . It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is luteolin . It is a conjugate acid of 4',5-dihydroxy-3'-methoxyflavon-7-olate(1-) . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C</smiles> is a 3beta-sterol that consists of 3beta-hydroxystigmastane having double bonds at the 5,6- and 22,23-positions. It has a role as a vitamin and a plant metabolite. It is a 3beta-sterol, a stigmastane sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane.


The molecule <smiles>OC(CCCCCCCCCCCCCCC(O)=O)CC</smiles> <smiles>OC(CCCCCCCCCCCCCCC(O)=O)CC</smiles> is 16-hydroxy stearic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C1=C(C=C(C=C1N)[O-])C(=O)O</smiles> is a monohydroxybenzoate that is the conjugate base of 3-amino-5-hydroxybenzoic acid, obtained by deprotonation of the carboxy group. It is an aminobenzoate and a monohydroxybenzoate. It is a conjugate base of a 3-amino-5-hydroxybenzoic acid.


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is A purine ribonucleoside 5'-monophosphate having hypoxanthine as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of IMP(2-) . It is also related to or classified as inosine phosphate , purine ribonucleoside 5'-monophosphate .


The molecule <smiles>CC(C)OC(=O)CCC/C=C\\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)O</smiles> is a prostaglandin Falpha that is the isopropyl ester prodrug of latanoprost free acid. Used in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an antiglaucoma drug, an antihypertensive agent, an EC 4.2.1.1 (carbonic anhydrase) inhibitor and a prodrug. It is a prostaglandins Falpha, a triol and an isopropyl ester. It derives from a latanoprost free acid.


The molecule <smiles>[H+].[C@@H]([C@@H](C(=O)[O-])O)(C(=O)[O-])O</smiles> is a 3-carboxy-2,3-dihydroxypropanoate. It is a conjugate base of a meso-tartaric acid. It is a conjugate acid of a meso-tartrate(2-).


The molecule <smiles>Oc1ccc(\C=C2\C=C(OC2=O)c2ccc(O)c(O)c2)cc1O</smiles> <smiles>Oc1ccc(\C=C2\C=C(OC2=O)c2ccc(O)c(O)c2)cc1O</smiles> is A butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as butenolide  .


The molecule <smiles>C1=CC(=C(C=C1CCN)[N+](=O)[O-])O</smiles> is tyramine substituted at position 3 by a nitro group. It is a member of tyramines and a member of 2-nitrophenols. It derives from a tyramine. It is a tautomer of a 3-nitrotyramine zwitterion.


The molecule <smiles>COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of fluthiacet with methanol. A proherbicide for fluthiacet, it is used for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a proherbicide. It is an organic sulfide, a methyl ester, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine. It derives from a fluthiacet.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS([O-])(=O)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS([O-])(=O)=O</smiles> is conjugate base of cortisol 21-sulfate arising from deprotonation of the sulfate OH; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion .


The molecule <smiles>C[C@@H]1C(=O)C[C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O</smiles> is a GDP-sugar having 4-dehydro-3,6-dideoxy-alpha-D-mannose as the sugar fragment. It derives from a GDP-alpha-D-mannose. It is a conjugate acid of a GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose(2-).


The molecule <smiles>Oc1ccc(\C=C2/CC(OC2=O)c2ccc(O)c(O)c2)cc1O</smiles> <smiles>Oc1ccc(\C=C2/CC(OC2=O)c2ccc(O)c(O)c2)cc1O</smiles> is A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite .  It is also related to or classified as catechols  . It is also related to or classified as butan-4-olide .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@]23[C@]4([C@@](C2)([C@@]5(O[C@]4(O[C@]3(C5)C)[H])O)[H])COC(C6=CC=C(C=C6)O)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@]23[C@]4([C@@](C2)([C@@]5(O[C@]4(O[C@]3(C5)C)[H])O)[H])COC(C6=CC=C(C=C6)O)=O</smiles> is A monoterpene glycoside with formula C23H28O12, isolated from several species of Paeoniae. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as lactol  .   It is also related to or classified as 4-hydroxybenzoate ester  . It is also related to or classified as bridged compound , cyclic acetal , monoterpene glycoside .


The molecule <smiles>C1C(CNC1C(=O)[O-])O</smiles> is the alpha-amino-acid anion formed by loss of a proton from the carboxy group of 4-hydroxyproline. It is a conjugate base of a 4-hydroxyproline.


The molecule <smiles>C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C</smiles> is a dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension. It contains a pyrrolidinium ion.


The molecule <smiles>CCCCCC(N)C(O)=O</smiles> <smiles>CCCCCC(N)C(O)=O</smiles> is an alpha-amino acid that is heptanoic acid in which one of the hydrogens at position 2 is replaced by an amino group. It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>C(C(CO)(CO)N)O.OP(=O)(O)O</smiles> is a phosphate salt resulting from the reaction of equimolar amounts of tris and phosphoric acid. It has a role as a buffer. It contains a member of Htris.


The molecule <smiles>CCCCC</smiles> is a straight chain alkane consisting of 5 carbon atoms. It has a role as a non-polar solvent and a refrigerant. It is a volatile organic compound and an alkane.


The molecule <smiles>C/C=C/1\\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O</smiles> is a secoiridoid that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2R,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has a role as a neuroprotective agent, a TRPA1 channel agonist, a mTOR inhibitor, an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a methyl ester, a diester, a member of catechols, a member of pyrans, a lactol and a secoiridoid. It derives from an oleuropein.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(\C=C\c3cccc(O)c3C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(\C=C\c3cccc(O)c3C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 6 and a 2-phenylethenyl group at position 2 which in turn is attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monohydroxybenzoic acid , monosaccharide derivative .


The molecule <smiles>C1([C@@]2(C[C@@]3([C@](C1)(O[C@@](O3)([C@@H]2COC(C=4C=CC=CC4)=O)[H])C)O)[H])=O</smiles> <smiles>C1([C@@]2(C[C@@]3([C@](C1)(O[C@@](O3)([C@@H]2COC(C=4C=CC=CC4)=O)[H])C)O)[H])=O</smiles> is A terpenoid with formula C17H18O6, isolated from several species of Paeoniae. It has the role of neuromuscular agent . It has the role of plant metabolite .     It is also related to or classified as lactol  . It is also related to or classified as monoterpenoid , bridged compound , benzoate ester , alicyclic ketone , cyclic acetal .


The molecule <smiles>COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3CCC4=C(O3)C=C(C=C4)O)O</smiles> is a flavan glycoside that is (2S)-flavan substituted by a methoxy group at position 4', hydroxy groups at positions 7 and 5' and a beta-D-glucopyranosyloxy group at position 3 respectively. It has a role as a plant metabolite. It is a hydroxyflavan, a methoxyflavan, a beta-D-glucoside, a monosaccharide derivative and a flavan glycoside. It derives from a (2S)-flavan.


The molecule <smiles>CCC/C=C/C(=O)O</smiles> is the (E)-stereoisomer of hexenoic acid. It has a role as a metabolite. It is a conjugate acid of a (2E)-hexenoate.


The molecule <smiles>CCC(CC)O</smiles> is a secondary alcohol that is pentane substituted at position 3 by a hydroxy group. It has a role as a pheromone and a biomarker. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane.


The molecule <smiles>C=CC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 4-[(sulfooxy)imino]but-1-en-4-yl group attached to the anomeric sulfur. It is a conjugate acid of a sinigrin(1-).


The molecule <smiles>Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O</smiles> <smiles>Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O</smiles> is 5'-O-beta-D-glucosylpyridoxine. Its functional parent is pyridoxine . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as vitamin B6 .


The molecule <smiles>COc1cc(cc(O)c1O)C(=O)Cc1cccc(O)c1C(O)=O</smiles> <smiles>COc1cc(cc(O)c1O)C(=O)Cc1cccc(O)c1C(O)=O</smiles> is A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxy-5-methoxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has the role of plant metabolite . It is also related to or classified as guaiacols  .  It is also related to or classified as catechols  . It is also related to or classified as monohydroxybenzoic acid , aromatic ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C</smiles> is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has hexadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, a bronchoconstrictor agent, a hematologic agent and a vasodilator agent.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)([O-])[O-])O)O</smiles> is dianion of N-acetyl-D-glucosamine 6-phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-acetyl-D-glucosamine 6-phosphate.


The molecule <smiles>C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2C[C@H](CC3)C(=C)C4)(C)C</smiles> is a diterpene that is the enantiomer of atisane which has undergone formal dehydrogenation to indroduce an exocyclic double bond at position 16. It has a role as a plant metabolite. It is a diterpene, a polycyclic hydrocarbon and an olefinic compound.


The molecule <smiles>C1CC(C=CC1CC(C(=O)[O-])[NH3+])O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tetrahydrotyrosine; major species at pH 7.3. It is a tautomer of a tetrahydrotyrosine.


The molecule <smiles>CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3</smiles> is an acetate ester obtained by formal acetylation of the tertiary hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has a role as a plant metabolite. It is a furanocoumarin and an acetate ester.


The molecule <smiles>C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-]</smiles> is a HEPES that is ethanesulfonate substituted by a 4-(2-hydroxyethyl)piperazin-4-ium-1-yl group at position 2. It is a conjugate acid of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is a tautomer of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.


The molecule <smiles>OC(=O)c1c(O)cccc1CC(=O)c1ccc(O)c(O)c1</smiles> <smiles>OC(=O)c1c(O)cccc1CC(=O)c1ccc(O)c(O)c1</smiles> is A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite .  It is also related to or classified as catechols  . It is also related to or classified as monohydroxybenzoic acid , aromatic ketone .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is luteolin substituted by a alpha-L-rhamnosyl residue at position 7 via a glycosidic linkage. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, an alpha-L-rhamnoside and a trihydroxyflavone. It derives from a luteolin.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)O</smiles> is an omega-6 fatty acid that is tetratriacontanoic acid having four double bonds located at positions 19, 22, 25 and 28 (the 15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoate.


The molecule <smiles>C1CC(=O)NC1C(=O)O</smiles> is an oxoproline having the oxo group placed at the 5-position. It is an intermediate metabolite in the glutathione cycle. It has a role as a human metabolite. It is a pyrrolidinemonocarboxylic acid, a member of pyrrolidin-2-ones and an oxoproline. It is a conjugate acid of a 5-oxoprolinate.


The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7.  It induces autophagy in leukaemia cells. It has the role of metabolite . It has the role of antineoplastic agent . It is a conjugate acid of apigenin-7-olate . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>CNCCO</smiles> <smiles>CNCCO</smiles> is an ethanolamine compound having an N-methyl substituent. It is also related to or classified as ethanolamines .


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the fungus, Xylaria species. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and an ergostanoid.


The molecule <smiles>OC(=O)c1c(O)cccc1CC(=O)c1ccc(O)cc1</smiles> <smiles>OC(=O)c1c(O)cccc1CC(=O)c1ccc(O)cc1</smiles> is A monohydroxybenzoic acid that is 2-hydroxybenzoic acid substituted by a 2-(4-hydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite .   It is also related to or classified as phenols  . It is also related to or classified as monohydroxybenzoic acid , aromatic ketone .


The molecule <smiles>COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of pyridazine having a methoxy substituent at the 6-position and a 4-aminobenzenesulfonamido group at the 3-position. It has a role as an antiinfective agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of pyridazines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.


The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)C(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)C)CC(=O)N)CC(C)C)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CC(C)C</smiles> is a 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has a role as a metabolite, an antimicrobial agent and an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is a cyclodepsipeptide and a macrocycle.


The molecule <smiles>CCC1=CC(=C(C=C1O)O)C2=NNC(=C2C3=CC4=C(C=C3)OCCO4)C</smiles> is a member of the class of pyrazoles that is 1H-pyrazole carrying 1,4-benzodioxane-6-yl and 5-ethyl-2,4-dihydroxyphenyl substituents at positions 4 and 5 respectively. It has a role as a Hsp90 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a benzodioxine, a member of pyrazoles and a member of resorcinols.


The molecule <smiles>C=1C=CC=C2NC(=C(C12)CC(O)=O)O</smiles> <smiles>C=1C=CC=C2NC(=C(C12)CC(O)=O)O</smiles> is A member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. This is a very minor tautomer; the major tautomer is the corresponding oxindole. It is a conjugate acid of 2-hydroxy-(indol-3-yl)acetate . It is also related to or classified as indole-3-acetic acids , hydroxyindoles .


The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a lysophosphatidylethanolamine 20:3 in which the acyl group is specified as (5Z,8Z,11Z)-icosatrienoyl and is located at position 2. It has a role as a mouse metabolite. It is a lysophosphatidylethanolamine 20:3 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.


The molecule <smiles>CC(CCCCC(C)C(=O)O)COC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 8-hydroxy-2,7-dimethyloctanoic acid. It is a dicarboxylic acid and a phthalic acid monoester.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cccc3\C(OC(=O)c23)=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cccc3\C(OC(=O)c23)=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an isobenzofuranone that is thunberginol F attached to a beta-D-glucopyranosyl group at position 4 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica . It has the role of plant metabolite . Its functional parent is thunberginol F . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as catechols  . It is also related to or classified as gamma-lactone  . It is also related to or classified as isobenzofuranone , monosaccharide derivative .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N</smiles> is a dipeptide formed from L-alanyl and L-glutamine residues. It has a role as a metabolite. It is a tautomer of an Ala-Gln zwitterion.


The molecule <smiles>C[C@H](CC(C(C)C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 23. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.


The molecule <smiles>C[C@H]1[C@@H](NC2=C(N1)N=C(NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O</smiles> is trianion of 5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,7,8-tetrahydromethanopterin.


The molecule <smiles>C1=CC(=C(C=C1O)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl</smiles> is a member of the class of hydroxybiphenyls that is phenol substituted in the 3-position by chlorine and in the 4-position by a 2,3,4,6-tetrachlorophenyl group. It is a member of monochlorobenzenes, a tetrachlorobenzene and a member of hydroxybiphenyls.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having twelve prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5.[Br-]</smiles> is a quaternary ammonium salt that is the bromide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a muscarinic antagonist and a bronchodilator agent. It is a quaternary ammonium salt and an organic bromide salt. It contains an aclidinium.


The molecule <smiles>CC1(C(C1C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F)/C=C\\C(F)(F)F)C</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of 2,2-dimethyl-3-[(1Z)-3,3,3-trifluoroprop-1-en-1-yl]cyclopropanecarboxylic acid with the hydroxy group of 2,3,5,6-tetrafluoro-4-(methoxymethyl)benzyl alcohol. It is an unspecified mixture of isomers at the cyclopropane ring; the trifluoropropenyl side-chain has Z configuration. It is an insecticide with rapid knock-down activity. It has a role as a pyrethroid ester insecticide. It is a carboxylic ester, a tetrafluorobenzene and a member of cyclopropanes.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](Oc3ccc(cc3)[C@@H]3Cc4cccc(O)c4C(=O)O3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](Oc3ccc(cc3)[C@@H]3Cc4cccc(O)c4C(=O)O3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A member of the class of  dihydroisocoumarins that is  hydrangenol attached to a  3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is hydrangenol . It is also related to or classified as phenols  . It is also related to or classified as disaccharide derivative , dihydroisocoumarins .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O</smiles> is an amino nonasaccharide consisting of beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a C-nitro compound, a carbohydrate acid derivative, a glycoside, an amino nonasaccharide and an oligosaccharide sulfate.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a metabolite. It is a glucosiduronic acid, an O-acyl carbohydrate and an indolyl carbohydrate. It derives from a beta-D-glucuronic acid and an indole-3-carboxylic acid.


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid anion that is the conjugate base of cholic acid. It has a role as a human metabolite and a mouse metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a cholic acid.


The molecule <smiles>CC(CC(C(=O)O)N)N</smiles> is a diamino acid consisting of pentanoic acid having the amino substituents placed in the 2- and 4-positions. It is a diamino acid and a non-proteinogenic alpha-amino acid. It is a conjugate base of a 2,4-diazaniumylpentanoate. It is a conjugate acid of a 2,4-diaminopentanoate.


The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](OC[C@H]2O)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](OC[C@H]2O)O</smiles> is A glycosylxylose consisting of a beta-D-galactopyranose residue and a beta-D-xylopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is beta-D-xylose . It is also related to or classified as glycosylxylose .


The molecule <smiles>CCC(C)C(=O)NC1CCC(=O)N(CCc2ccccc2)C1=O</smiles> <smiles>CCC(C)C(=O)NC1CCC(=O)N(CCc2ccccc2)C1=O</smiles> is Julocrotine. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>[H]C(=CC(=O)C(O)=O)c1c(O)cc(nc1O)C(O)=O</smiles> <smiles>[H]C(=CC(=O)C(O)=O)c1c(O)cc(nc1O)C(O)=O</smiles> is 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid. Its functional parent is oxalic acid . Its functional parent is picolinic acid . It is a conjugate acid of 5-(3-carboxylato-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate . It is also related to or classified as dihydroxypyridine .


The molecule <smiles>C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a cholestanoid that is (5alpha)-cholestan-26-oic acid in which the hydrogens at position 3 are replaced by an oxo group. It is a cholestanoid, a member of dafachronic acids and a 3-oxo-5alpha-steroid.


The molecule <smiles>O1[SiH]2O[SiH]3O[SiH]4O[SiH]1O[SiH]5O[SiH](O2)O[SiH]6O[SiH](O5)O[SiH](O4)O[SiH](O3)O6</smiles> is a silsesquioxane cage consisting of two ten-membered rings of alternating silicon and oxygen atoms, with each silicon atom in one ring joined to a silicon in the second ring by a bridging oxygen atom and with a hydrogen atom attached to all ten silicon atoms.


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)/C=C/C3=CC=C(C=C3)O)O)/C)C</smiles> is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has a role as a metabolite, an anti-inflammatory agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a cyclooxygenase 2 inhibitor. It is a member of chalcones, a chromenol and a polyphenol.


The molecule <smiles>CC(=O)OCC(OC(C)=O)C#Cc1ccc(s1)-c1cccs1</smiles> <smiles>CC(=O)OCC(OC(C)=O)C#Cc1ccc(s1)-c1cccs1</smiles> is 5-(3,4-diacetoxybut-1-ynyl)-2,2'-bithiophene.  It is also related to or classified as acetate ester  . It is also related to or classified as acetylenic compound  . It is also related to or classified as 2,2'-bithiophenes .


The molecule <smiles>C1=CN=CC=C1C(=O)NN</smiles> is a carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine. It has a role as an antitubercular agent and a drug allergen. It derives from an isonicotinic acid.


The molecule <smiles>C1=CC2=C(C=C1Br)C(=CN2)CC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-bromotryptophan; major species at pH 7.3. It is a tautomer of a 5-bromotryptophan.


The molecule <smiles>[H][C@@]12O[C@]1([C@@H](O)\C=C(/C)[C@@H](O)C\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@@H]2O</smiles> <smiles>[H][C@@]12O[C@]1([C@@H](O)\C=C(/C)[C@@H](O)C\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@@H]2O</smiles> is arthrobotrisin C. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position.  It is also related to or classified as oligosaccharide  . It is also related to or classified as galactosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC=3C(O)=CC=CC3)C=C(O)C=C2)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC=3C(O)=CC=CC3)C=C(O)C=C2)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O</smiles> is a trihydroxyflavone that is apigenin substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from an apigenin.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(C=CC2)C(=O)/C=C/C3=CC=CC=C3)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(C=CC2)C(=O)/C=C/C3=CC=CC=C3)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{3-[(2E)-3-phenylprop-2-enoyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CSCCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihomomethionine; major species at pH 7.3. It is a dihomomethionine zwitterion and a L-polyhomomethionine zwitterion. It is a tautomer of a L-dihomomethionine.


The molecule <smiles>[H][C@@]12O[C@]1([C@@H](O)\C=C(/C)[C@@H](O)C\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@H]2O</smiles> <smiles>[H][C@@]12O[C@]1([C@@H](O)\C=C(/C)[C@@H](O)C\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@H]2O</smiles> is arthrobotrisin B. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C[As](C)C</smiles> is an arsine that is arsane in which each of the hydrogens is substituted by a methyl group. It derives from a hydride of an arsane.


The molecule <smiles>C=C1[C@H](COC1=O)O</smiles> is a member of the class of butan-4-olides that is 3-methylidenebutan-4-olide carrying an additional hydroxy substituent at position 4 (the 4R-enantiomer) It has a role as a plant metabolite, an antifungal agent and an antibacterial agent. It is a butan-4-olide, an enoate ester and a secondary alcohol.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an 1-acyl-sn-glycero-3-phosphoserine(1-) in which the 1-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phospho-L-serine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O</smiles> is a mycolate ester formed by esterification of (21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid with the 6-OH of D-glucose; produced by Mycobacterium phlei. It is a monosaccharide derivative and a mycolate ester.


The molecule <smiles>C1CNC[C@H]1OC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)O[C@H]4CCNC4)C5=CC=C(C=C5)F)C6=CC(=C(C=C6)F)F</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3',4'-difluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxylic acid with the primary amino group of 4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-amine. It is an beta-catenin/BCL9 protein-protein interaction inhibitor. It has a role as a Wnt signalling inhibitor and an antineoplastic agent. It is a difluorobenzene, a member of monofluorobenzenes, a member of pyrrolidines, an aromatic ether, a secondary carboxamide and a diether. It is a conjugate base of a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide(2+).


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC/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 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA.


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H]([C@@]3(C)CO)O)O)C</smiles> is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite and an anti-inflammatory agent. It is a hydroxy monocarboxylic acid, a triol and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.


The molecule <smiles>OC(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C(O)=O</smiles> <smiles>OC(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C(O)=O</smiles> is 2,3,5-trichloromaleylacetic acid. Its functional parent is 2-hexenedioic acid .  It is also related to or classified as organochlorine compound  . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.[Ca+2]</smiles> is a hydrate that is the tetrahydrate form of cadmium nitrate. It is a hydrate, a calcium salt and an inorganic nitrate salt. It contains a calcium nitrate.


The molecule <smiles>[H][C@@]12O[C@]1([C@@H](O)\C=C(/C)C[C@@H](O)\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@H]2O</smiles> <smiles>[H][C@@]12O[C@]1([C@@H](O)\C=C(/C)C[C@@H](O)\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@H]2O</smiles> is arthrobotrisin A. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1(=NC(=NC(=N1)N)N)N</smiles> is a trimer of cyanamide, with a 1,3,5-triazine skeleton. It has a role as a xenobiotic metabolite. It derives from a cyanamide. It is a conjugate base of a melamine(1+).


The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)[NH3+])OC</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-beta-L-evernosamine; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernosamine.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC2=C(N=CN=C29)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O1)[O-])[O-])[O-])[O-]</smiles> is cyclic tetraadenylate; major species at pH 7.3. It is an adenyl ribonucleotide, a cyclic oligonucleotide and an organophosphate oxoanion.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)O)NC(=O)C)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-alpha-D-glucose in which the hydroxy group at position 3 has been glycosylated by a beta-L-fucosyl group. It is an amino disaccharide and a member of acetamides.


The molecule <smiles>CC(C)[C@@]1(CC[C@]([C@@H]2CC[C@@]([C@@H]2[C@@H]1O)(C)O)(C)O)O</smiles> is a guaiane sesquiterpenoid that is 1,5-cis-guaiane substituted by hydroxy groups at positions 4, 6, 7 and 10. It is isolated from the rhizomes of Alisma orientale and exhibits antihepatitis B activity. It has a role as a metabolite and an anti-HBV agent. It is a guaiane sesquiterpenoid, a tertiary alcohol, a secondary alcohol and a carbobicyclic compound.


The molecule <smiles>CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2</smiles> is an alanine derivative that is the N-furoyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide, a member of furans and a methyl ester.


The molecule <smiles>[H][C@@]12CCN(C)[C@]1([H])[C@@]1([H])c3cc4OCOc4cc3C(=O)O[C@@]1([H])[C@H](O)C2</smiles> <smiles>[H][C@@]12CCN(C)[C@]1([H])[C@@]1([H])c3cc4OCOc4cc3C(=O)O[C@@]1([H])[C@H](O)C2</smiles> is Nobilisitine A. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>C1CCC(CC1)NS(=O)(=O)O</smiles> is a member of the class of sulfamic acids that is sulfamic acid carrying an N-cyclohexyl substituent. It has a role as a human xenobiotic metabolite and an environmental contaminant. It derives from a sulfamic acid. It is a conjugate acid of a cyclohexylsulfamate.


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C</smiles> is a N-glycosyl-1,2,4-triazine that is 6-azauridine acetylated at positions 2', 3' and 5' on the sugar ring. It is a prodrug for 6-azauridine and is used for treatment of psoriasis. It has a role as an antipsoriatic and a prodrug. It is an acetate ester and a N-glycosyl-1,2,4-triazine. It derives from a 6-azauridine.


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[O-]</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin. The major species at pH 7.3. It is a conjugate base of a quercetin 3-O-beta-D-glucopyranoside.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(C=2C=CC=CC2)=O)O)O)O)O[C@@]34[C@]5([C@@](C3)([C@@]6(O[C@]5(O[C@]4(C6)C)[H])O)[H])COC(C7=CC=C(C=C7)O)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(C=2C=CC=CC2)=O)O)O)O)O[C@@]34[C@]5([C@@](C3)([C@@]6(O[C@]5(O[C@]4(C6)C)[H])O)[H])COC(C7=CC=C(C=C7)O)=O</smiles> is A  monoterpene glycoside with formula C30H32O13, isolated from several species of Paeoniae. It has the role of platelet aggregation inhibitor . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as lactol  .    It is also related to or classified as 4-hydroxybenzoate ester  . It is also related to or classified as bridged compound , O-acyl carbohydrate , cyclic acetal , monoterpene glycoside .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> 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 (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O</smiles> is a beta-D-glucoside having a malonyl group at the 6-position and a 3-O-delphinidin moiety at the anomeric position. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-).


The molecule <smiles>C1=CC2=C(C=C1Cl)NC=C2C[C@H](C(=O)O)N</smiles> is a D-alpha-amino acid that is 6-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is a D-tryptophan derivative, a 6-chlorotryptophan and a D-alpha-amino acid. It is a tautomer of a 6-chloro-D-tryptophan zwitterion.


The molecule <smiles>COC1=CC(=O)c2cc(CCC3C(=C)CCCC3(C)C)ccc2C1=O</smiles> <smiles>COC1=CC(=O)c2cc(CCC3C(=C)CCCC3(C)C)ccc2C1=O</smiles> is Metachromin W. It has the role of metabolite .  It is also related to or classified as enol ether  . It is also related to or classified as 1,4-naphthoquinones .


The molecule <smiles>CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C</smiles> is an aromatic ketone that is phenyl 1H-pyrazol-4-yl ketone in which the pyrazolyl group is substituted at positions 1 and 5 by methyl and hydroxy groups, respectively, and in which the phenyl group is substituted at positions 2, 3, and 4 by methyl, 4,5-dihydro-1,2-oxazol-3-yl, and methylsulfonyl groups, respectively. A potent inhibitor of 4-hydroxyphenylpyruvate dioxygenase (HPPD) that is rapily metabolised by corn to non-active substances, it is used as a herbicide for the treatment of broadleaf weeds. It has a role as a herbicide, an agrochemical, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and a carotenoid biosynthesis inhibitor. It is a sulfone, a member of isoxazoles, an aromatic ketone and a pyrazolone.


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O</smiles> is a glycosyloxyisoflavone that is glycitin carrying an acetyl substituent at position 6 on the glucose moiety. It has a role as a plant metabolite. It is an acetate ester, a glycosyloxyisoflavone, a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative, a beta-D-glucoside and an O-acyl carbohydrate. It derives from a glycitin.


The molecule <smiles>C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3</smiles> is an aryl phosphate resulting from the formal condensation of phosphoric acid with 3 mol eq. of phenol. It has a role as a flame retardant and a plasticiser. It derives from a phenol.


The molecule <smiles>C\C(CCC1C(=C)CCCC1(C)C)=C/Cc1cc(O)ccc1O</smiles> <smiles>C\C(CCC1C(=C)CCCC1(C)C)=C/Cc1cc(O)ccc1O</smiles> is Metachromin V. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>OCCC#Cc1ccc(s1)-c1cccs1</smiles> <smiles>OCCC#Cc1ccc(s1)-c1cccs1</smiles> is 5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene.  It is also related to or classified as acetylenic compound  . It is also related to or classified as 2,2'-bithiophenes .


The molecule <smiles>CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1</smiles> <smiles>CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1</smiles> is 5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene.  It is also related to or classified as secondary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as acetylenic compound  . It is also related to or classified as 2,2'-bithiophenes .


The molecule <smiles>C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N</smiles> is a tripeptide composed of L-alanine, glycine, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-tyrosine.


The molecule <smiles>CC(=O)O[C@@H]1C[C@H](C[C@]23[C@@H]1[C@@]4(CCCC([C@H]4[C@@H]2O)(C)C)COC3=O)C(=C)C=O</smiles> is a tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid, an acetate ester, an aldehyde, a delta-lactone and a bridged compound.


The molecule <smiles>N[C@@H](C\C(C=O)=C\C=C(\O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](C\C(C=O)=C\C=C(\O)C(O)=O)C(O)=O</smiles> is 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde. It is a conjugate acid of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-) . It is also related to or classified as (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)C</smiles> is a glycosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 1-(2',3',4',6'-tetraacetylbeta-D-galactosyl)-3-acetylsphingosine. It has a role as a human xenobiotic metabolite. It is a glycosylceramide, a galactolipid and a cerebroside. It derives from a docosanoic acid.


The molecule <smiles>OSS[O-]</smiles> is a sulfur oxoanion and an inorganic disulfide. It is a conjugate base of a disulfanediol. It is a conjugate acid of a disulfanediolate(2-).


The molecule <smiles>COc1cc(O)cc2C=CC(C)(CCC3C(=C)CCCC3(C)C)Oc12</smiles> <smiles>COc1cc(O)cc2C=CC(C)(CCC3C(=C)CCCC3(C)C)Oc12</smiles> is Metachromin U. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O)O</smiles> is a glycerophosphoinositol antigen having a 1-stearoyl-sn-glycero-3-phospho moiety attached at the 6-position of 1D-myo-inositol. It has a role as an antigen. It is a glycerophosphoinositol and a 1-acyl-sn-glycero-3-phospho-D-myo-inositol.


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Kaempferol 3-(6G-malonylneohesperidoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@@H]1([C@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol monophosphate in which the phosphate group is located at position 6. It has a role as a metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 6-phosphate(2-).


The molecule <smiles>CC(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetic acid.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])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)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a carbohydrate acid derivative anion that is the hexa-anion of Kdo2-lipid A arising from deprotonation of both the carboxyl and phosphate functions. It is a carbohydrate acid derivative anion, a dicarboxylic acid dianion and an anionic phospholipid. It is a conjugate base of a (Kdo)2-lipid A (E. coli).


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3O[C@@H](CC(=O)C3C(O)=C2C)C4=CC=CC=C4)C)COC(=O)CC(O)(CC(O)=O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3O[C@@H](CC(=O)C3C(O)=C2C)C4=CC=CC=C4)C)COC(=O)CC(O)(CC(O)=O)C</smiles> is Matteuorienate B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1C2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a tetrahydrofolate and a dicarboxylic acid dianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5,10-methylenetetrahydrofolic acid.


The molecule <smiles>COC1=C(C=C(C=C1)/C=C/C=O)OC</smiles> is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by methoxy groups at positions 3' and 4' respectively. It is a member of cinnamaldehydes and a dimethoxybenzene. It derives from an (E)-cinnamaldehyde.


The molecule <smiles>Oc1ccc(Cc2nc3ccccc3c(=O)[nH]2)cc1</smiles> <smiles>Oc1ccc(Cc2nc3ccccc3c(=O)[nH]2)cc1</smiles> is A quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzyl group at position 2. It has been isolated from Penicillium paneum and Isaria farinosa. It has the role of Penicillium metabolite . It is also related to or classified as phenols  . It is also related to or classified as quinazolines .