mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC/C=C/CC(=O)OCC</smiles> is a fatty acid ethyl ester of 3-hexenoic acid. It has a role as a metabolite. It derives from a 3-hexenoic acid.
The molecule <smiles>CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O</smiles> is A hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. Its functional parent is isobutylglucosinolic acid. It is a conjugate acid of glucoconringiin(1-). It is also related to or classified as hydroxy-alkylglucosinolic acid.
The molecule <smiles>COC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)N</smiles> is an O-sulfoamino acid consisting of methyl L-tyrosinate in which the hydrogen of the phenolic hydroxy group has been replaced by a sulfo group. It is an O-sulfoamino acid, a methyl ester and a L-tyrosine derivative. It derives from a methyl L-tyrosinate. It is a conjugate acid of a L-tyrosine methyl ester 4-sulfate(1-).
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@]3([C@@H]([C@H](OC3=O)[C@H](CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a dihydroascorbigen hexoside in which the hexoside component is a beta-D-glucosyl residue attached at position 5 via a glycosidic bond.
The molecule <smiles>C1=CC(=CC=C1CCCCCCCCCCCCCCCCCCC(=O)O)O</smiles> is a monocarboxylic acid that is nonadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a monocarboxylic acid and a member of phenols. It is a conjugate acid of a 19-(4-hydroxyphenyl)nonadecanoate.
The molecule <smiles>CCSCS</smiles> is (ethylsulfanyl)methanethiol.  It is also related to or classified as alkanethiol . It is also related to or classified as aliphatic sulfide.
The molecule <smiles>C1CCN(CC1)CC2=CC(=CC=C2)OCCCN=C(NCCNC(=O)C3=CC=C(C=C3)N)NC#N</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-aminobenzoic acid with the primary amino group of 1-(2-aminoethyl)-2-cyano-3-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}guanidine. It has a role as a H2-receptor antagonist. It is a member of guanidines, a member of benzamides, a substituted aniline, a nitrile, an aromatic ether and a member of piperidines.
The molecule <smiles>C1CC(=O)NC(=O)[C@H]1N2C(=O)C3=CC=CC=C3C2=O</smiles> is a 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has S-configuration at the chiral centre. It has a role as a teratogenic agent. It is an enantiomer of a (R)-thalidomide.
The molecule <smiles>N[C@H](CC(O)=O)C(O)=O</smiles> is the D-enantiomer of aspartic acid. It has the role of mouse metabolite. It is a conjugate acid of D-aspartate(1-). It is also related to or classified as D-alpha-amino acid . It is also related to or classified as aspartic acid .
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC</smiles> is a dihydroxyanthraquinone that is 9,10-anthraquinone bearing hydroxy substituents at positions 1 and 8, a methoxy group at position 3, and a methyl group at position 6. It has been widely isolated and characterised from both terrestrial and marine sources. It has a role as an apoptosis inducer, an antineoplastic agent, a hepatoprotective agent, an anti-inflammatory agent, an antibacterial agent, an antifungal agent and a metabolite. It derives from a 2-methylanthraquinone.
The molecule <smiles>O(C(=O)[C@@H](N)CCCN=C(N)N)C</smiles> is L-arginine, methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C[C@@H]1C(=O)OC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C</smiles> is a sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone D(1-).
The molecule <smiles>[H]S(=O)(=O)C[C@H](N)C(O)=O</smiles> is A cysteine derivative consiting of L-cysteine carrying two S-oxy-substituents. It is also related to or classified as L-cysteine derivative.
The molecule <smiles>CS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O1[C@@H]2[C@]([C@H]3C(C([C@H](CC=4C5=C(C=CC=C5)NC4C(C=C)(C)C)CC3)(C)C)=CC2)(CC[C@H]1C(O)(C)C)C</smiles> is Emindole PA. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(CCCN=C=O)CCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O</smiles> is a derivative of biuret having three 6-isocyanatohexyl groups at the 1-, 3- and 5-positions. It derives from a biuret.
The molecule <smiles>CC1=CC(=C(C(=C1)O)C(=O)OC)CC2=CC(=O)C=C(C2=O)OC</smiles> is an aromatic ester that is methyl 2-hydroxy-4-methylbenzoate attached to a (6-methoxy-1,4-benzoquinon-2-yl)methyl group at position 6. Isolated from Aspergillus variecolor, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ester, a member of phenols, a methyl ester and a member of 1,4-benzoquinones.
The molecule <smiles>N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)O)CCCCN</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4alpha. Its functional parent is D-aspartic acid. Its functional parent is L-lysine. It is also related to or classified as dipeptide .
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 3,4-biphosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 3,4-bisphosphate.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)COC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-benzyloxycarbonylglycine; major species at pH 7.3. It is a conjugate base of a N-benzyloxycarbonylglycine.
The molecule <smiles>O(C(=O)[C@@H](N)CCC(OC)=O)C</smiles> is L-glutamic acid, dimethyl ester. It is also related to or classified as glutamic acid derivative.
The molecule <smiles>[Na+].CCCC(CCC)C([O-])=O</smiles> is the sodium salt of valproic acid. It has the role of geroprotector. It has the role of anticonvulsant. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> is N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O[C@@H]6[C@@H]([C@H]([C@H](CO6)N)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 lipid A derivative comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying two additional 4-amino-4-deoxy-beta-L-arabinopyranosyl esterifying groups. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a (beta-L-Ara4N)2-(KDO)2-lipid A(2-).
The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)O</smiles> is a pyrazole that is antiipyrine substituted at C-4 by a methyl(sulfomethyl)amino group, the sodium salt of which, metamizole sodium, was widely used as a powerful analgesic and antipyretic, but withdrawn from many markets from the 1970s due to a risk of causing risk of causing agranulocytosis. It has a role as an antipyretic, an antirheumatic drug, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, a peripheral nervous system drug, a prodrug and a cyclooxygenase 3 inhibitor. It is a member of pyrazoles and an amino sulfonic acid. It derives from an antipyrine. It is a conjugate acid of a metamizole(1-).
The molecule <smiles>O=C1C=CO[C@]2([C@]1([C@@H]3[C@H](C[C@H](C)CC3)C=C2)C)C</smiles> is Subnudatone B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(C=C5)C(=O)C6=NC=CC7=CC(=C(O3)C=C76)OC)OC)OC</smiles> is a bisbenzylisoquinoline alkaloid that is 1',2',3',4'-tetradehydroberbaman which has been substituted by a methyl group at position 2, methoxy groups at positions 6, 6', 7, and 12, and an oxo group at the 15' position. Isolated from Stephania tetrandra. It has a role as a plant metabolite. It is a bisbenzylisoquinoline alkaloid, a macrocycle and an aromatic ether.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC=CC=C2[N+](=O)[O-])CO)O)O</smiles> is an N-acetyl-alpha-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 2-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-alpha-D-glucosaminide. It derives from a 2-nitrophenol.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OP(=O)([O-])O[C@@H]5[C@@H]([C@H]([C@H](CO5)[NH3+])O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is the organophosphate oxoanion formed from beta-L-Ara4N-(KDO)2-lipid IVA by deprotonation of the carboxy and phosphate groups. Major microspecies at pH 7.3. It is a carbohydrate acid derivative anion and a lipid IVA oxoanion. It is a conjugate base of a beta-L-Ara4N-(KDO)2-lipid IVA.
The molecule <smiles>CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)/C(=C\\4/[C@H]([C@@H](C(=N4)CC5C(=C(C(=O)N5)C=C)C)C)CCC(=O)[O-])/C(=C3[O-])C(=O)OC)C</smiles> is dianion of primary fluorescent chlorophyll catabolite. It is a conjugate base of a primary fluorescent chlorophyll catabolite.
The molecule <smiles>[N-]=O</smiles> is an inorganic anion resulting from the addition of an electron to nitric oxide. It is a nitrogen oxide and a monovalent inorganic anion.
The molecule <smiles>C1CC=NC1</smiles> is 1-pyrroline. It is also related to or classified as pyrroline . It is also related to or classified as imine .
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(C)C)C(=O)[O-])[NH3+]</smiles> is a peptide cation obtained from the deprotonation of the carboxy group of L-leucine residue, and protonation of the amino group of L-isoleucyl and protonation of the side chains of L-arginyl residues of kinetensin. It is the major species at pH 7.3. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate acid of a kinetensin.
The molecule <smiles>C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3</smiles> is an N-substituted diamine that is 1,4-phenylenediamine in which one hydrogen from each amino group is replaced by a phenyl group. It has a role as an antioxidant. It is a secondary amino compound and a N-substituted diamine. It derives from a p-aminodiphenylamine.
The molecule <smiles>ClC1=NC(SC(CCCCCC)C(O)=O)=NC(NC=2C(=C(C=CC2)C)C)=C1</smiles> is Octanoic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[NH3+][C@H](C([O-])=O)CCC(=O)N[C@@H](CC=1N=CNC1)C([O-])=O</smiles> is A peptide anion that is the conjugate base of gamma-Glu-His, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>C[C@H](C(=O)N[C@H](C)C(=O)O[C@@H](CO)COP(=O)(O)O)N</smiles> is a poly(glycerol phosphate) compound having a D-alanyl-L-alanyl moiety attached to the hydroxy group of the repeating unit. It is a conjugate acid of a D-alanyl-L-alanyl poly(glycerol phosphate)(1-).
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl</smiles> is a phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring. It has a role as an antineoplastic agent, a carcinogenic agent, an alkylating agent, an immunosuppressive agent and a drug allergen. It is an organochlorine compound, a nitrogen mustard, a L-phenylalanine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucosinolate that is glucobrassicanapin which has been hydroxylated at the 3-position of the hex-5-enimidoyl chain. Its functional parent is glucobrassicanapin(1-). It is also related to or classified as hydroxy-alkenylglucosinolate.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC=C</smiles> is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-[(sulfooxy)imino]pent-1-en-5-yl group attached to the anomeric sulfur. It is a conjugate acid of gluconapin(1-). It is also related to or classified as alkenylglucosinolic acid .
The molecule <smiles>CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF</smiles> is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-16-methyl-3-oxoandrosta-1,4-diene bearing a propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity. It has a role as an anti-allergic agent, an anti-asthmatic drug, an anti-inflammatory drug, a dermatologic drug, a bronchodilator agent and an adrenergic agent. It is a corticosteroid, a steroid ester, an 11beta-hydroxy steroid, a propanoate ester, a fluorinated steroid, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+3]</smiles> is heme b in which the iron has oxidation state +3. It is a heme b and a ferriheme. It is a conjugate acid of a ferriheme b(1-).
The molecule <smiles>CC(C)([C@H](C(=O)[O-])N=CC1=C(OC(=N1)CC2=CC=CC=C2)O)S</smiles> is the conjugate base of benzylpenicillenic acid. It has a role as an allergen. It is a conjugate base of a benzylpenicillenic acid.
The molecule <smiles>[H]C(=O)c1c(COP([O-])([O-])=O)cnc(C)c1O</smiles> is the dianion resulting from the removal of two protons from the phosphate group of pyridoxal 5'-phosphate. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as vitamin B6 phosphate anion.
The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CC[C@H](CC=C(C)C)C(C)(C)O)/C)/C)/C)C</smiles> is a C45 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C45 carotenoid and a tertiary alcohol.
The molecule <smiles>CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C</smiles> is an oxabicycloalkane that is 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol in which the hydroxy group is substituted by a (2-methylphenyl)methoxy group. It is an oxabicycloalkane, an ether and a cineole.
The molecule <smiles>CC1(O)C(O)NC(=O)NC1=O</smiles> is thymine glycol. Its functional parent is thymine. It is also related to or classified as hydroxypyrimidine.
The molecule <smiles>CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> is an hydroxy-alkylglucosinolate that is isobutylglucosinolate which has been hydroxylated at the 2-position of the isobutyl chain. Its functional parent is isobutylglucosinolate. It is also related to or classified as hydroxy-alkylglucosinolate.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(C)C</smiles> is LSM-40827. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is A galactonate compound having D-configuration. It has the role of human metabolite. It is also related to or classified as galactonate.
The molecule <smiles>N1C2=CC(O)=C(O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=C2C[C@H]1C(=O)O</smiles> is an indolyl carbohydrate that is cyclodopa in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucosyl residue. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of rat metabolite. Its functional parent is leucodopachrome. 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 indolyl carbohydrate, indolyl carboxylic acid.
The molecule <smiles>CC(=O)OC1=CC=C(C=C1)CCC(=O)O</smiles> is a monocarboxylic acid that is propionic acid substituted by a 4'-acetoxyphenyl group at position 3. It is a monocarboxylic acid and an acetate ester.
The molecule <smiles>CC(C)[C@@H](C(=O)[O-])O</smiles> is the S-enantiomer of 2-hydroxy-3-methylbutyrate. The conjugate base of (S)-2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group, it is the major species present at physiological pH. It has a role as a human metabolite. It is a conjugate base of a (S)-2-hydroxy-3-methylbutyric acid. It is an enantiomer of a (R)-2-hydroxy-3-methylbutyrate.
The molecule <smiles>NC(CCC(O)=O)CC(O)=O</smiles> is an amino dicarboxylic acid that is adipic acid in which one of the hydrogens at position 3 is replaced by an amino group. Its functional parent is adipic acid. It is also related to or classified as beta-amino acid, gamma-amino acid, amino dicarboxylic acid.
The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O</smiles> is a tetramethoxyflavone that is tangeretin in which the methoxy group at position 5 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a tetramethoxyflavone and a monohydroxyflavone. It derives from a tangeretin.
The molecule <smiles>OC(CNC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CC(O)=O</smiles> is N-arachidonoyl-3-hydroxy-gamma-aminobutyric acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O</smiles> is a member of the class of sennosides that is (9R,9'S)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. It is a member of sennosides and an oxo dicarboxylic acid.
The molecule <smiles>COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O</smiles> is a butan-4-olide that is dihydrofuran-2(3H)-one which is substituted by a vanillyl group at position 3 and by a 3,4-methylenedioxybenzyl group at position 4 (the R,R stereoisomer). It has a role as a plant metabolite. It is a member of phenols, a member of benzodioxoles, an aromatic ether, a lignan and a butan-4-olide.
The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C(C([C@H]1O2)OC(C)=O)C)=O)/CCCC(C)(C)O</smiles> is A class I yanuthone that is yanuthone K in which the double bond at the terminal end of the farnesyl substituent has undergone hydration to afford the corresponding tertiary alcohol. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 77.5 +-3.7 muM). It has the role of antifungal agent. It has the role of Aspergillus metabolite. Its functional parent is yanuthone K.  It is also related to or classified as tertiary amine . It is also related to or classified as acetate ester . It is also related to or classified as class I yanuthone.
The molecule <smiles>OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A hydroxy-alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 4-hydroxy-6-[(sulfooxy)imino]hex-1-en-6-yl group at the anomeric sulfur. Its functional parent is glucobrassicanapin. It is a conjugate acid of gluconapoleiferin(1-). It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy-alkenylglucosinolic acid.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C2OC3=CC(=CC=C3NC2=O)OC</smiles> is A beta-D-glucoside derived from 2-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine. It has the role of mouse metabolite. It has the role of rat metabolite. Its functional parent is HBOA. It is also related to or classified as beta-D-glucoside . It is also related to or classified as aromatic ether, benzoxazine, monosaccharide derivative.
The molecule <smiles>CC/C=C\\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid.
The molecule <smiles>CC/C=C\\CC1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)[O-]</smiles> is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(3R)-jasmonyl]-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(3R)-jasmonyl]-L-isoleucine.
The molecule <smiles>COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A C-nitro compound that is  4-nitrophenol substituted by a (dimethoxyphosphorothioyl)oxy group at position 4. It has the role of acaricide. It has the role of agrochemical. It has the role of antifungal agent. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of genotoxin. It has the role of environmental contaminant. Its functional parent is 4-nitrophenol. It is also related to or classified as organothiophosphate insecticide, C-nitro compound, organic thiophosphate.
The molecule <smiles>CCSCC1=CC=CC=C1OC(=O)NC</smiles> is a carbamate ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a methylcarbamic acid and a 2-[(ethylsulfanyl)methyl]phenol.
The molecule <smiles>O(C(C)(C)C)[C@@H]([C@H](N)C(OC)=O)C</smiles> is O-t-butyl-l-threonine methyl ester. It is also related to or classified as alpha-amino acid ester .