mingxuzhang/ChEBI-Augmented huggingface dataset:
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](CC3CCCCC3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4CC4)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, cyclohexylalanyl, (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>C[C@@H]([C@@H](O)P(=O)(O)[O-])O</smiles> is an organophosphonate oxoanion obtained by deprotonation of one of the phosphonate OH groups of (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate base of a (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate acid of a (1S,2S)-1,2-dihydroxypropylphosphonate(2-).
The molecule <smiles>O=C(O)[C@H]1N=C(C=2NC3=C(C2C1)NC=C3)C</smiles> is Subtipyrroline A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/[C@@H](C/C=C\\CCCC(=O)[O-])O</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O</smiles> is an aminotrisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a N-acetyllactosamine and an alpha-D-GalpNAc-(1->3)-beta-D-Galp.
The molecule <smiles>COC(=O)C(N)Cc1ccc2nc(Oc3ccccc3)ccc2c1</smiles> is an alpha-amino acid ester that is methyl alaninate in which a hydrogen at position 3 has been replaced by a 2-phenoxyquinolin-6-yl group. It is also related to or classified as methyl ester .   It is also related to or classified as alpha-amino acid ester . It is also related to or classified as quinolines, aromatic ether, primary amino compound.
The molecule <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O</smiles> is A  lignan that is 2,3-dimethylbutane substituted by 2-methoxyphenol groups at positions 1 and 4 respectively. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as lignan .
The molecule <smiles>C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A 5'-deoxyribonucleoside compound having adenosine 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. Its functional parent is adenosine. It is also related to or classified as adenosines, 5'-deoxyribonucleoside.
The molecule <smiles>C1=CC=C(C(=C1)CC(C(=O)O)N)O</smiles> is a phenylalanine derivative that is phenylalanine carrying a hydroxy substituent at position 2 on the benzene ring. It is a phenylalanine derivative, a member of phenols and a non-proteinogenic alpha-amino acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(CCC(=O)C3=C(O)C(O)=C(O)C=C3O)C=C2)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{4-[3-oxo-3-(2,3,4,6-tetrahydroxyphenyl)propyl]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>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It has a role as an epitope.
The molecule <smiles>CCC(C(=O)O)C1(CCCCC1)O</smiles> is a hydroxy monocarboxylic acid in which the hydroxy group is geminal to a 1-carboxypropyl group on a cyclohexane ring. It has a role as a bile therapy drug.
The molecule <smiles>CCCCC/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an oxoicosatetraenoic acid that is (5Z,8Z,12E,14Z)-icosatetraenoic acid bearing a single oxo substituent located at position 12. It has a role as a human metabolite. It is an oxoicosatetraenoic acid and an enone. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11-oxo-ETE(1-).
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@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)OC[C@@H]5[C@@H]([C@@H]([C@H](C(O5)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched amino hexasaccharide comprising a linear tetrasaccharide chain consisting of alpha-neuraminic acid, beta-D-galactose, N-acetyl-D-glucosamine, and N-acetyl-D-galactosamine residues, linked sequentially (2->3), (1->4), and (1->6), with an alpha-L-fucosyl residue linked (1->3) to the N-acetyl-D-glucosamine residue and a D-galactose residue linked (1->3) to the reducing-end N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide, a galactosamine oligosaccharide, a member of N-acetylneuraminic acids and a glucosamine oligosaccharide.
The molecule <smiles>COc1cc(ccc1O)[C@@H]1OC[C@H](Cc2cc(OC)c(O)c(OC)c2)[C@H]1C</smiles> is A  lignan that is 3-methyloxolane substituted by a 4-hydroxy-3-methoxyphenyl group at position 5 and a (4-hydroxy-3,5-dimethoxyphenyl)methyl group at position 3. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as phenols . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>C([C@H](C(=O)O)N)C(=O)O</smiles> is the D-enantiomer of aspartic acid. It has a role as a mouse metabolite. It is an aspartic acid and a D-alpha-amino acid. It is a conjugate acid of a D-aspartate(1-). It is an enantiomer of a L-aspartic acid.
The molecule <smiles>COC(=O)C/C(=C\\C(=O)[O-])/C(=O)[O-]</smiles> is dianion of (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid arising from deprotonation of both carboxylic acid functions. It is a conjugate base of a (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid.
The molecule <smiles>C1=CC(=C(C=C1CCC(=O)[O-])O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)propanoic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 3-(3,4-dihydroxyphenyl)propanoic acid.
The molecule <smiles>CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O</smiles> is a cephalotaxine-derived alkaloid ester obtained from Cephalotaxus harringtonia; used for the treatment of chronic or accelerated phase chronic myeloid leukaemia. It has a role as an antineoplastic agent, a protein synthesis inhibitor, an apoptosis inducer and an anticoronaviral agent. It is an alkaloid ester, a tertiary alcohol, an organic heteropentacyclic compound and an enol ether. It derives from a cephalotaxine.
The molecule <smiles>C1C[C@@H]([NH2+]C1)C(=O)O</smiles> is an optically active form of prolinium having D-configuration. It has a role as a human metabolite. It is a conjugate acid of a D-proline. It is an enantiomer of a L-prolinium.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a straight-chain saturated fatty acid anion that is the conjugate base of behenic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 22:0, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of a docosanoic acid.
The molecule <smiles>COc1cc(ccc1O)[C@H]1O[C@H]([C@H](C)[C@@H]1C)c1cc(OC)c(O)c(OC)c1</smiles> is A  lignan that is 3,4-dimethyloxolane substituted by a 2-methoxyphenol group at position 5 and a 2,6-dimethoxyphenol group at 2. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as lignan .  It is also related to or classified as phenols . It is also related to or classified as oxolanes, dimethoxybenzene.
The molecule <smiles>C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCCN)C(=C1)Cl</smiles> is a sulfonamide that is 5-chloronaphthalene-2-sulfonamide in which one of the hydrogens of the nitrogen atom is substituted by a 4-aminobutyl group. It is a sulfonamide, an organochlorine compound, a member of naphthalenes and a primary amino compound. It is a conjugate base of a N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide(1+).
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C=C/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)C</smiles> is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene.
The molecule <smiles>C1(=C(C(=O)C1=O)[O-])[O-]</smiles> is a carbon oxoanion which is the dianion obtained by the deprotonation of the hydroxy group of hydrogensquarate. It is a carbon oxoanion and a member of squarates. It is a conjugate base of a hydrogensquarate.
The molecule <smiles>CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)O)O</smiles> is a 9,10-dihydroxyoctadecanoic acid diastereoisomer in which both stereocentres have S configuration. It is a conjugate acid of a (S,S)-9,10-dihydroxyoctadecanoate.
The molecule <smiles>OC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl</smiles> is an N-acyl amino acid that is alanine substituted by a 2,6-dichlorobenzoyl group at the N and a 2-phenoxy-6-quinolyl group at position 3. It is also related to or classified as dichlorobenzene . It is also related to or classified as quinolines, aromatic ether, N-acyl-amino acid, non-proteinogenic amino acid derivative.
The molecule <smiles>O(C=1C(C2=C(OC1C3=CC=C(O)C(=C3)O)C=C(C=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)=O)[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C</smiles> is A quercetin O-glucoside that is quercetin 7-O-beta-D-glucoside carrying an additional alpha-L-rhamnosyl residue at position 3. 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 alpha-L-rhamnoside . It is also related to or classified as polyphenol, trihydroxyflavone, monosaccharide derivative, quercetin O-glucoside.
The molecule <smiles>BrCC1CO1</smiles> is an epoxide that is oxirane substituted by a bromomethyl group at position 2. It has the role of mutagen. Its functional parent is 1,2-epoxypropane. It is also related to or classified as epoxide . It is also related to or classified as organobromine compound .
The molecule <smiles>CN(C)[C@@H](CC1=CN=CN1)C(=O)O</smiles> is the N(alpha),N(alpha)-dimethyl derivative of L-histidine. It has a role as a fungal metabolite. It is a tautomer of a N(alpha),N(alpha)-dimethyl-L-histidine zwitterion.
The molecule <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2ccc(O)cc2)ccc1O</smiles> is A  lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 4 respectively. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as lignan .
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)=O</smiles> is A C17 saturated fatty acid and trace component of fats in ruminants. It has the role of mammalian metabolite. It has the role of Daphnia magna metabolite. It has the role of algal metabolite. It is a conjugate acid of margarate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>CC/C=C/CCCCCCCCCC(=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 Delta(11)-acyl-CoA having trans-tetradec-11-enoyl as the S-acyl group. It is a Delta(11)-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a trans-11-tetradecenoic acid. It is a conjugate acid of a trans-tetradec-11-enoyl-CoA(4-).
The molecule <smiles>O1[C@]2([C@](C[C@H](O)[C@@](O)(C2)C)([C@H](C1=O)C)[H])[H]</smiles> is A monoterpenoid that is hexahydro-1-benzofuran-2-one carrying two methyl substituents at positions 3 and 6 as well as two hydroxy substituents at positions 5 and 6 (the 3R,3aR,5S,6S,7aR-diastereomer). It has the role of plant metabolite. It is also related to or classified as diol .   It is also related to or classified as gamma-lactone . It is also related to or classified as monoterpenoid, benzofurans.
The molecule <smiles>CCC/C=C/C/C=C/C=C/CCCCCCCC(=O)[O-]</smiles> is any octadecatrienoate having double bonds at positions 9, 11 and 14. It is a conjugate base of a 9,11,14-octadecatrienoic acid.
The molecule <smiles>CC(=O)NCCS</smiles> is a member of the class of acetamides that is the N-acetyl-deriavtive of cysteamine. It has a role as a metabolite. It derives from a cysteamine.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])[O-])OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is dianion arising from deprotonation of the phosphate group of 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate. It is an organophosphate oxoanion and a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phospholipid anion. It is a conjugate base of a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate.
The molecule <smiles>COc1cc(C[C@H](C)[C@H](COC(C)=O)Cc2cc(OC)c(O)c(OC)c2)ccc1O</smiles> is A  lignan that is 2,3-dimethylbutyl acetate substituted by a 4-hydroxy-3-methoxyphenyl group at position 4 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as phenols . It is also related to or classified as acetate ester . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>O1C([C@H](O)C(O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO</smiles> is Quercetin 3-(2''-galloylgalactoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of an alpha-L-fucopyranose residue and a 2-acetamido-2-deoxy-alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-L-fucose. Its functional parent is N-acetyl-alpha-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, glycosylglucose derivative.
The molecule <smiles>CCCCCCCCCCCCOC[C@H](COC(=O)CCCC(=O)OC1=C(C2=C(C=C1)N=C3C=CC(=O)C=C3O2)C)OCCCCCCCCCCCC</smiles> is a diester obtained by formal condensation of the carboxy groups of glutaric acid with the hydroxy groups of (R)-1,2-di-O-dodecanylglycerol and 7-hydroxy-6-methylphenoxazin-3-one. It is an ether lipid, a diester and a phenoxazine. It derives from a glutaric acid. It is an enantiomer of a (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester.
The molecule <smiles>[Si](CC)(CC)(CC)[H]</smiles> is triethylsilane. It has the role of reducing agent. It is also related to or classified as organosilicon compound.
The molecule <smiles>CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)[NH3+]</smiles> is a primary ammonium ion that is the conjugate acid of arterolane, resulting from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of an arterolane.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O)O)O)O)O</smiles> is a disaccharide that is D-galactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It is a glycoside, an alpha-D-mannoside and a glycosylgalactose. It derives from a D-galactopyranose.
The molecule <smiles>[O-]C(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C([O-])=O</smiles> is 2,3,5-trichloro-cis,cis-muconate(2-). Its functional parent is cis,cis-muconate. It is also related to or classified as chlorocarboxylic acid anion.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC[C@H](C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxy-alpha-linolenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a (2R)-2-hydroxy fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It derives from an alpha-linolenate. It is a conjugate base of a (R)-2-hydroxy-alpha-linolenic acid.
The molecule <smiles>COc1cc(C[C@H](COC(C)=O)[C@H](C)Cc2cc(OC)c(O)c(OC)c2)ccc1O</smiles> is A  lignan that is 2,3-dimethylbutyl acetate substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as phenols . It is also related to or classified as acetate ester . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)O</smiles> is a very long-chain fatty acid that is lignoceric acid bearing an (R)-2-hydroxy substituent. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate acid of a (R)-2-hydroxylignocerate.
The molecule <smiles>C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)[O-])OC(=O)C)C)O)C</smiles> is a steroid acid anion that is the conjugate base of fusidic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a fusidic acid.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol that is 5alpha-cholestane-3beta-ol having double bonds at the 8,9- and 14,15- positions. It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCC)O</smiles> is a galactosylceramide that is beta-D-galactosylsphinganine in which the ceramide N-acyl group is specified as hexanoyl. It derives from a hexanoic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA(4-).
The molecule <smiles>[H][C@@]12CCC3=C(CC[C@@]4(C)C3=CC[C@]4([H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C</smiles> is A 3beta-sterol that is methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol carrying an additional 4alpha-methyl substituent. It has the role of mouse metabolite. It is also related to or classified as Delta(14) steroid . It is also related to or classified as 3beta-sterol .
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C</smiles> is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antineoplastic agent, a hepatoprotective agent, an anti-allergic agent and an anti-inflammatory agent. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a ginsenoside, a tetracyclic triterpenoid, a 3beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
The molecule <smiles>CC(=O)Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having N(4)-acetylcytosine as the nucleobase. Its functional parent is cytidine 5'-monophosphate. It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(OC)c(OC)c2)ccc1O</smiles> is A lignan that is 2,3-diemthylbutane substituted by a 3,4,5-trimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(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 A tetrahydromethanopterin having a methanylylidene joined to the nitrogens at the 5- and 10-positions. It is a conjugate acid of 5,10-(methanylylidene)tetrahydromethanopterin(2-). It is also related to or classified as tetrahydromethanopterin.
The molecule <smiles>CCCCCC/C=C\\C=C\\CC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (3E,5Z)-dodecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (3E,5Z)-dodecadienoic acid.
The molecule <smiles>[C@@H]([C@@H](C(=O)O)S)(C(=O)O)S</smiles> is a sulfur-containing carboxylic acid that is succinic acid bearing two mercapto substituents at positions 2 and 3. A lead chelator used as an antedote to lead poisoning. It has a role as a chelator. It is a dicarboxylic acid, a dithiol and a sulfur-containing carboxylic acid.
The molecule <smiles>C(CCC(O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is a leukotriene anion that is the conjugate base of 20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 20,20-dihydroxyleukotriene B4.
The molecule <smiles>COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O)c(OC)c2)ccc1O</smiles> is A  lignan that is 2,3-diemthylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 4 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as phenols . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 3-hydroxypropanoic acid with ascarylopyranose (the alpha anomer). A major component of the dauer pheromone of the nematode Caenorhabditis elegans, it synergises with ascr#2 and ascr#3 as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has a role as a pheromone and a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 3-hydroxypropionic acid. It is a conjugate acid of an ascr#5(1-).