mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Mg+2]</smiles> is a magnesium salt resulting from the formal reaction of magnesium hydroxide with 2 mol eq. of esomeprazole. An inhibitor of gastric acid secretion, it is used for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It contains an esomeprazole(1-).
The molecule <smiles>C1=CC=C2CN(C(C)=O)[C@H](C(OC3=CC(=CN=C3)Cl)=O)CC2=C1</smiles> is (5-Chloropyridin-3-yl) (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as alpha-amino acid ester .
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=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3S,9R,10R)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H]1O</smiles> is an amino disaccharide consisting of a beta-D-glucopyranuronic acid residue and an alpha-D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as amino disaccharide.
The molecule <smiles>[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.CCCCCNC(=N)N\N=C\c1c[nH]c2ccc(OC)cc12</smiles> is tegaserod maleate. It has the role of serotonergic agonist. It is also related to or classified as maleate salt.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O</smiles> is a trisaccharide consisting of an alpha-D-glucopyranose and two alpha-D-galactopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds.
The molecule <smiles>[C@@H]1(C(=O)NC(=O)N1)NC(=O)N</smiles> is an optically active form of allantoin having (R)-(-)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (S)-(+)-allantoin.
The molecule <smiles>C1[C@H](NC(S1)CS(=O)(=O)O)C(=O)O</smiles> is a thiazolidinemonocarboxylic acid that is L-thioproline with a sulfomethyl group at position 2. It has a role as a metabolite. It is a thiazolidinemonocarboxylic acid, an organosulfonic acid and a thioproline. It derives from a L-thioproline.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 12-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoyl respectively. It has a role as a fluorescent probe.
The molecule <smiles>N[C@@H](CCCCNO)C(O)=O</smiles> is the N(6)-hydroxy derivative of L-lysine.  It is also related to or classified as N-hydroxy-alpha-amino-acid . It is also related to or classified as hydroxy-L-lysine.
The molecule <smiles>C1=C(C=C(C(=C1C(=O)O)I)I)I</smiles> is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 2, 3 and 5 are replaced by iodine atoms. It is an auxin polar transport inhibitor. It has a role as a member of antiauxins. It is an organoiodine compound and a member of benzoic acids.
The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@H]2[C@H]([C@@H]([C@@](C[C@H](C[C@@H](C1=O)C)O)(C)O)OC(=O)C(C)C)OC(=O)C2=C</smiles> is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a germacranolide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is dotriacontapentaenoic acid having five double bonds located at positions 14, 17, 20, 23 and 26 (the 14Z,17Z,20Z,23Z,26Z-isomer). It is a dotriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoate.
The molecule <smiles>CC1=CC(=O)C2=C(C=C(C=C2O1)O)[O-]</smiles> is a phenolate anion obtained by deprotonation of the 7-hydroxy group of noreugenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a noreugenin.
The molecule <smiles>C[C@H](CC[C@@H](CC(=O)[O-])C(=C)C)O</smiles> is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4S,7R)-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3S,6R)-6-hydroxy-3-isopropenylheptanoic acid.
The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)N(C)C</smiles> is a benzoate ester that is ethyl benzoate substituted by a dimethylamino group at position 4. It is a benzoate ester, a tertiary amino compound and an ethyl ester.
The molecule <smiles>C[C@@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of D-alanine. It is also related to or classified as alanine zwitterion .
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C</smiles> is a penicillin antibiotic having a 6beta-2-carboxy-2-phenylacetamido side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a carbenicillin(2-).
The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> is LSM-38302. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O</smiles> is a thienopyridine that is 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylacetic acid substituted by a 2-chlorophenyl group at position 2. It is a metabolite of the drug clopidogrel. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of monochlorobenzenes, a thienopyridine, a monocarboxylic acid and a tertiary amino compound.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylgalactose consisting of beta-L-fucopyranose and D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is D-galactopyranose. Its functional parent is beta-L-fucose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C(CC(=O)[O-])[C@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid anion that is the conjugate base of D-glutamic acid, having anionic carboxy groups and a cationic amino group It is a conjugate base of a D-glutamic acid. It is a conjugate acid of a D-glutamate(2-). It is an enantiomer of a L-glutamate(1-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@H]3O)C=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[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)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)CO)O)O</smiles> is a branched amino decasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, beta-D-glucosyl and 2,5-anydro-D-mannose residues linked sequentially (2->3), (1->4), (1->3), (1->4) and (1->6), to the N-acetyl-glucosaminyl residue of which is linked also (1->6) an alpha-sialyl-(2->3)-beta-D-galactosyl disaccharide unit, while to the 2,5-anhydro-D-mannose residue at the reducing end is also linked (1->4) a further alpha-sialyl(2->3)-beta-D-galactosyl disaccharide unit. Obtained by depolymerisation of the group B Streptococcus (GBS) type III capsular polysaccharide during which process the 2,5-anhydro-D-mannose residue is formed from a the original reducing-end N-acetyl-glucosaminyl residue (PMID:28439022). It has a role as an epitope.
The molecule <smiles>[H][C@]12C[C@@H](O)[C@H](\C=C\C(=O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC([O-])=O</smiles> is conjugate base of 15-dehydro-prostaglandin I2. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N</smiles> is a dipeptide formed from L-lysine and L-phenylalanine residues. It has a role as a metabolite. It derives from a L-lysine and a L-phenylalanine.
The molecule <smiles>NC1=NCC2N1c1ccccc1Cc1ccccc21</smiles> is A benzazepine that is 6,11-dihydro-5H-dibenzo[b,e]azepine in which the azepine ring is fused to the e side of 4,5-dihydro-1H-imidazol-2-amine. It has the role of H1-receptor antagonist. It has the role of histamine antagonist. It has the role of anti-allergic agent. It has the role of ophthalmology drug.  It is also related to or classified as benzazepine . It is also related to or classified as guanidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid.
The molecule <smiles>O[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O</smiles> is A L-ribopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-ribopyranose .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OP(=O)(O)O</smiles> is a UDP-amino sugar having 3-O-phosphono-N-acetyl-alpha-D-glucosamine as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-alpha-D-glucosamine 3-phosphate(4-).
The molecule <smiles>O=CNC1=C(OC(CN)CC1)OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(N)CC2N</smiles> is G-367 S1. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CC([H])=CCCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 5, 8, 11 and 13. It is also related to or classified as icosatetraenoic acid .
The molecule <smiles>OC[C@@H](OP(O)(O)=O)C(O)=O</smiles> is A 2-phosphoglyceric acid in which the glyceric acid moiety has D (R) configuration. 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. Its functional parent is D-glyceric acid. It is a conjugate acid of 2-phosphonato-D-glycerate(3-). It is also related to or classified as 2-phosphoglyceric acid .
The molecule <smiles>CCN\\1C2=CC=CC=C2S/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4S3)CC.[I-]</smiles> is an organic iodide salt and a member of benzothiazoles. It has a role as a fluorochrome and an anthelminthic drug. It contains a dithiazanine.
The molecule <smiles>CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> is the N(alpha),N(alpha)-dimethyl derivative of L-histidine. It has the role of fungal metabolite. It is also related to or classified as N(alpha)-methyl-L-histidines.
The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CC[NH+]5C)OC)O)O)O)OC</smiles> is dication of berbamunine arsing from protonation of both tertiary amino groups; major species at pH 7.3. It is a conjugate acid of a berbamunine.
The molecule <smiles>O1C(OC(COC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosylglycerol that is 1-O-(D-glucosyl)glycerol in which the secondary hydroxy group of the glycerol moiety has been converted into the corresponding D-galactopyranoside. Its functional parent is D-galactopyranose. Its functional parent is 1-O-(D-glucosyl)glycerol. It is also related to or classified as glycosylglycerol.
The molecule <smiles>CCCCCCCCCCCCN1CC(OCC1C)C</smiles> is a member of the class of morpholines that is 2,5-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. It is a member of morpholines and a tertiary amino compound. It contains a dodecyl group.
The molecule <smiles>C1COCCN1[C@H]2[C@@H]([C@@H](CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CC/C=C\\CCC(=O)O</smiles> is a (4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid in which the stereocentres at positions 1, 2 and 5 have S-, S- and R-configuration respectively. It is a conjugate acid of a (1S,2S,5R)-AH23848(1-). It is an enantiomer of a (1R,2R,5S)-AH23848.
The molecule <smiles>CCC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is N-[[(2R,3S,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylpropanamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-38309. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O</smiles> is a differentiation-inducing factor that is hexaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a monomethoxybenzene, a member of resorcinols, a differentiation-inducing factor and a dichlorobenzene. It derives from a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one. It is a conjugate acid of a 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one(1-).
The molecule <smiles>CC[C@@H]([C@H](C)/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)[C@@H](/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)O)O</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.
The molecule <smiles>CC1=C(C(=C(C=C1)C(=O)O)N)[O-]</smiles> is the conjugate base of 3-hydroxy-4-methylanthranilic acid. It is a hydroxybenzoate and an aminobenzoate. It derives from an anthranilate. It is a conjugate base of a 3-hydroxy-4-methylanthranilic acid.
The molecule <smiles>C(CCCC(O)=O)CCC\C=C/C=C/C(CCCCC)=O</smiles> is an oxooctadecadienoic acid that consists of 9Z,11E-octadecadienoic acid bearing an additional 13-keto substituent. In addtion it has been found as a natural product found in Carthamus oxyacantha. It has the role of metabolite. It has the role of mouse metabolite. Its functional parent is 13-HODE. It is a conjugate acid of 13-oxo-9Z,11E-ODE(1-). It is also related to or classified as 13-oxo-9,11-octadecadienoic acid .
The molecule <smiles>[H]C(=O)CCC[NH2+]CCCNC(C)=O</smiles> is conjugate acid of N-(3-acetamidopropyl)-4-aminobutanal arising from deprotonation of the secondary amino function. It is a conjugate acid of N-(3-acetamidopropyl)-4-aminobutanal. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>OC(=O)COP(O)(O)=O</smiles> is the O-phospho derivative of glycolic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is glycolic acid. It is a conjugate acid of 2-phosphoglycolate. It is a conjugate acid of 2-phosphonatoglycolate(3-). It is also related to or classified as carboxyalkyl phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the N-acyl group is specified as docosanoyl It has a role as a mouse metabolite. It is a sphingomyelin 40:1 and a sphingomyelin d18:1. It derives from a docosanoic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of 9-aminoacridine and hydrogen chloride. It has a role as an antiinfective agent, an antiseptic drug and a mutagen. It contains a 9-aminoacridine(1+).
The molecule <smiles>O[C@@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is an isocitrate(3-) that is the conjugate base of L-threo-isocitric acid. It has the role of fundamental metabolite. It is also related to or classified as isocitrate(3-) .
The molecule <smiles>[H]C(=O)CP(O)(O)=O</smiles> is A phosphonic acid consisting of acetaldehyde with the phospho group at the 2-position. It has the role of mouse metabolite. Its functional parent is acetaldehyde. Its functional parent is phosphonic acid. It is a conjugate acid of phosphonoacetaldehyde(1-). It is also related to or classified as phosphonic acids.
The molecule <smiles>C(C(C(=O)O)N)OP(=O)(O)O</smiles> is a serine derivative that is serine substituted at the oxygen atom by a phosphono group. It has a role as a human metabolite. It is a non-proteinogenic alpha-amino acid, a serine derivative and an O-phosphoamino acid. It is a conjugate acid of an O-phosphonatooxyserine(2-).
The molecule <smiles>O[C@@H]([C@H](CC(O)=O)C(O)=O)C(O)=O</smiles> is the D-erythro-stereoisomer of isocitric acid. It is a conjugate acid of D-erythro-isocitrate(3-). It is also related to or classified as isocitric acid .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid.
The molecule <smiles>CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C([O-])=O</smiles> is conjugate base of (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)OC)O[C@@]4(C[C@H]([C@H](C([C@H]4C3)(C)C)O)O)C)O)C</smiles> is a stilbenoid that is the 5-O-methyl ether derivative of vedelianin. Isolated from Macaranga alnifolia, it exhibits cytotoxic activity. It has a role as a metabolite. It is a stilbenoid, a member of resorcinols, an organic heterotricyclic compound and a cyclic ether. It derives from a vedelianin.
The molecule <smiles>C[C@@H]([NH3+])C(O)=O</smiles> is an alaninium that is the conjugate acid of D-alanine. It has the role of human metabolite. It is a conjugate acid of D-alanine. It is also related to or classified as alaninium .
The molecule <smiles>CS(=O)(=O)OC1=C(C(=CC=C1)Cl)[C@H]2CC(=NO2)C3=CSC(=N3)C4CCN(CC4)C(=O)CN5C(=CC(=N5)C(F)F)C(F)F</smiles> is a 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (R)-configuration. It has a role as a fungicide. It is an enantiomer of a (S)-fluoxapiprolin.
The molecule <smiles>OC1C=Cc2ccccc2C1O</smiles> is A member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively. It has the role of mouse metabolite. It has the role of bacterial xenobiotic metabolite. Its functional parent is naphthalene-1,2-diol. It is also related to or classified as naphthalenediols, dihydronaphthalenes.
The molecule <smiles>C/C/1=C\\CC(/C=C/C[C@@]2([C@@H](CC1)[C@H]3[C@@H]4[C@H](CO3)C(=O)C(=C4O2)O)C)(C)C</smiles> is a sesquiterpenoid based on a humulene skeleton. It is isolated from Sarocladium strictum and has been shown to exhibit inhibitory activity against GABA receptor. It has a role as a metabolite and a GABA antagonist. It is a sesquiterpenoid, an organic heterotetracyclic compound, an enone and a cyclic ether.
The molecule <smiles>C#C/C=C/C[C@@H]1CCC[C@@]2(N1)CCC[C@@H]([C@H]2/C=C/C#C)O</smiles> is an azaspiro compound that is 1-azaspiro[5.5]undecane substituted by a hydroxy group at position 8, a but-1-en-3-yn-1-yl group at position 7 and a pent-3-en-1-yn-5-yl group at position 2 (the 2S,6R,7S,8S stereoisomer). It has a role as a metabolite. It is an azaspiro compound, a secondary alcohol and a terminal acetylenic compound.
The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])N=C=S</smiles> is the benzoate anion formed by proton loss from the carboxy group of 4-isothiocyanatobenzoic acid It is a conjugate base of a 4-isothiocyanatobenzoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O</smiles> is conjugate base of (15Z)-12-oxophyto-10,15-dienoic acid. It is also related to or classified as Jasmonate derivatives, oxo monocarboxylic acid anion.
The molecule <smiles>C1(=C(C(=CC(=C1)O)O)C(O)=O)OC(C=2C=C(C(=CC2)O)O)=O</smiles> is the 2-(3,4-dihydroxybenzoyl) derivative of 2,4,6-trihydroxybenzoic acid. A metabolite of quercetin, an abundant flavonoid found in edible vegetables, grains and fruits which is used as an ingredient in supplements, beverages, or foods. It is a conjugate acid of 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate. It is also related to or classified as dihydroxybenzoic acid, benzoate ester.
The molecule <smiles>COC1=CC=C(C=C1)NC2=NC=C3C(=N2)N(C(=N3)NC4=CC=CC=C4F)C5CCCC5</smiles> is a member of the class of purines that is carrying 9-cyclopentyl-9H-purine-2,8-diamine in which the amino groups at positions 2 and 8 are carrying 4-methoxyphenyl and 2-fluorophenyl substituents respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is a member of purines, a member of cyclopentanes, a monomethoxybenzene, a member of monofluorobenzenes, a substituted aniline and a secondary amino compound.
The molecule <smiles>C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is cyclobutyl-[(2S,3R)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[P+](=O)O</smiles> is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids. It has a role as a fungicide. It is a member of phosphonic acids and a phosphorus oxoacid. It is a conjugate acid of a phosphonate(1-). It is a tautomer of a phosphorous acid.
The molecule <smiles>CC(COP(=O)(O)O)O</smiles> is a hydroxyalkyl phosphate consisting of propane-1,2-diol having a phosphate group at the 1-position. It derives from a propane-1,2-diol. It is a conjugate acid of a 2-hydroxypropyl phosphate(2-).