mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C(=O)O)OC[C@H]([C@H]([C@@]2(O[C@](C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)O)[H])O)O</smiles> is an amino disaccharide consisting of two alpha(2->9)-linked sialic acid units; corresponds to the repeating unit in the group C polysaccharide of Neisseria meningitidis (MenC). It is also related to or classified as acetamides, amino disaccharide, dicarboxylic acid.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)C(C(=O)O[C@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@H](C(=O)O1)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)C(C)C)(C)C)CC(C)C</smiles> is an 18-membered cyclodepsipeptide having a 3-formamido-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a member of phenols, a member of formamides and a member of benzamides.
The molecule <smiles>CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H]1C[C@H](CCC2=NC3=C(N2)C=CC(=C3)C(C)(C)C)C1</smiles> is pinometostat (EPZ-5676) is a potent DOT1L histone methyltransferase inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>[O-]C(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CCO)O)O)=O</smiles> is A docosanoid anion that is the conjugate base of 22-hydroxyprotectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as docosanoid anion.
The molecule <smiles>CN1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl</smiles> is an organic heterotricyclic compound arising from formal [4+2]-cycloaddition of hexachlorocyclopentadiene to N-methylmaleimide. It has a role as an epitope. It is an organochlorine compound, an organic heterotricyclic compound and a bridged compound. It derives from a succinimide.
The molecule <smiles>[NH3+]CC(=O)CCC([O-])=O</smiles> is the zwitterion formed from 5-aminolevulinic acid by transfer of a proton from the carboxy group to the amino group.  It is the major species present at physiological pH. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>COC1=CC=CC2=C1N=C(N=C2NCC3=CC=CC=C3)N4C5=CC=CC=C5N=C4N</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 2, 5 and 8 by 2-amino-1H-benzimidazol-1-yl, benzylnitrilo and methoxy groups, respectively. It is a ATP-competetive inhibitor of AAA ATPase p97, also known as valosin-containing protein (VCP). It has a role as an antineoplastic agent. It is a member of quinazolines, a member of benzimidazoles, a secondary amino compound, an aromatic amine, an aromatic ether and a primary amino compound.
The molecule <smiles>Nc1nc(=O)n(cc1I)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> is A 2'-deoxycytidine phosphate that is 2'-deoxycytidine-5'-monophosphate in which the hydrogen at position 5 on the cytosine ring is replaced by iodine. Its functional parent is 2'-deoxycytosine 5'-monophosphate.  It is also related to or classified as organoiodine compound . It is also related to or classified as 2'-deoxycytidine phosphate.
The molecule <smiles>C1([C@@H]([C@H]([C@@](O1)([C@@H](CO)O)[H])O)O)O</smiles> is the furanose form of D-galactose. It is also related to or classified as D-galactose .
The molecule <smiles>C1[C@H](NC(=S)S1)C(=O)O</smiles> is a thiazolidinemonocarboxylic acid that is 2-thioxo-1,3-thiazolidine with the carboxy group located at position 4 (the R-enantiomer). It has a role as an Arabidopsis thaliana metabolite, a mouse metabolite and a xenobiotic metabolite.
The molecule <smiles>C(C([O-])=O)CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-arachidonoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-gamma-aminobutyrate . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is (3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(C)(C)NC(=O)C(C1=CC=CN1C)N(C2=CC=C(C=C2)OC)C(=O)CN3C4=CC=CC=C4N=N3</smiles> is 2-(N-[2-(1-benzotriazolyl)-1-oxoethyl]-4-methoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methyl-2-pyrrolyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1(C=C(CC[C@@]1(C=C)C)C(C)C)C(C)=C</smiles> is A sesquiterpene that is cyclohexene that is substituted at positions 1, 3, 4, and 4 by isopropyl, isopropenyl, methyl, and vinyl groups, respectively (the R,R stereoisomer). It has the role of apoptosis inducer. It has the role of plant metabolite.   It is also related to or classified as sesquiterpene . It is also related to or classified as cyclic olefin, monocyclic hydrocarbon.
The molecule <smiles>CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-methylcytidine as the nucleobase. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 2'-deoxy-5-methyl-5'-cytidylate(2-).
The molecule <smiles>O=C1N2[C@H]3O[C@@H]4N(C(=O)[C@@H](NC([C@@H]2CC3)=O)CC(C)C)[C@H](C(N[C@H]1[C@H](CC)C)=O)CC4</smiles> is 5,5′-epoxy-MKN-349A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)CCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O</smiles> is a sphingoid that is 4-hydroxyhexadecasphinganine substituted at position 15 by a methyl group. It is a sphingoid, an amino alcohol and a triol. It is a conjugate base of a 4-hydroxy-15-methylhexadecasphinganine(1+).
The molecule <smiles>[C@H](C(=O)O)(N)CCP(=O)(O)O</smiles> is A non-proteinogenc L-alpha-amino acid that is L-alpha-aminobutyric acid in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It is a potent and selective agonist for the group III metabotropic glutamate receptors (mGluR4/6/7/8). It has the role of metabotropic glutamate receptor agonist. It is also related to or classified as phosphonic acids, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[C@@]1([C@@H]([C@@H](CO)O)OC(C)=O)([C@H](NC(=O)C)[C@@H](O)C[C@](O1)(C([O-])=O)OP(=O)([O-])OC[C@H]2O[C@@H](N3C(N=C(C=C3)N)=O)[C@@H]([C@@H]2O)O)[H]</smiles> is CMP-N-beta-acetyl-7-O-acetylneuraminate(2-). Its functional parent is CMP-N-acetyl-beta-neuraminate(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[H+].C(CC(=O)[O-])C(C(=O)[O-])O</smiles> is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 2-hydroxyglutaric acid. It is a dicarboxylic acid monoanion and a 2-hydroxyglutarate. It derives from a glutarate(1-). It is a conjugate base of a 2-hydroxyglutaric acid. It is a conjugate acid of a 2-hydroxyglutarate(2-).
The molecule <smiles>[H][C@]12CCC(C)=C1[C@@]1([H])[C@@]([H])(CC[C@H]2C)C1(C)C</smiles> is A carbotricyclic compound and sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene which is substituted by methyl groups at positions 1, 1, 4 and 7 (the 1aR,4R,4aR,7bS- diastereoisomer). It has been isolated from several plant species such as Anaphalis nubigena and  Jatropha ribifolia. It has the role of volatile oil component. It has the role of antibacterial agent. It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as carbotricyclic compound.
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)Cl)[C@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(3S,9S,10S)-9-[(dimethylamino)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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(NC1=CC=CC=C1)(NC2=CC=CC=C2)=O</smiles> is A member of the class of phenylureas that is urea in which one of the hydrogens of each amino group is replaced by a phenyl group. It is present in coconut milk (Cocos nucifera). It has the role of cytokinin. It has the role of plant metabolite. It is also related to or classified as phenylureas.
The molecule <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\1/[C@@H](C/C=C\CC)O1)=O</smiles> is A docosanoid anion that is the conjugate base of 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H]3C4=NC5=CC=CC=C5C(=O)N4C6=CC=CC=C6C(=O)N3</smiles> is a member of the class of asperlicins in which the core 6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione skeleton is substituted at the 7 pro-S position by an indol-3-ylmethyl group. It is a cholecystokinin antagonist. It has a role as a cholecystokinin antagonist and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a member of asperlicins and a member of indoles.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. A cancer-associated tetrasaccharide antigen which constitutes the core structure recognised by therapeutic antibody BR96. Conformational restriction around the GlcNAc residue is a key feature of its structure. It has the role of epitope. It has the role of antigen. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a glycodihydroceramide that is a sphinganine derivative having a D-glucosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen. It has a role as a hapten.
The molecule <smiles>NS(=O)(=O)c1c(F)cccc1F</smiles> is 2,6-difluorobenzenesulfonamide. Its functional parent is 1,3-difluorobenzene. It is also related to or classified as sulfonamide .
The molecule <smiles>CC1=C(C2=CC=CC=C2N1)C(=O)COC(=O)CN3C(=NC4=CC=CC=C43)C</smiles> is 2-(2-methyl-1-benzimidazolyl)acetic acid [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>[N]=O</smiles> is a nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom. It has a role as a neurotransmitter, a signalling molecule, a vasodilator agent, a bronchodilator agent, a radical scavenger, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a nitrogen oxide, an inorganic radical, a member of reactive nitrogen species and a member of reactive oxygen species.
The molecule <smiles>CCOC1=CC2=C(C=C1)NC(=C2NC(=O)CN3CCC4(CC3)OCCO4)C(=O)OCC</smiles> is 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxoethyl]amino]-5-ethoxy-1H-indole-2-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOP(=S)(OCC)O/N=C(/C#N)\\C1=CC=CC=C1</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It derives from a (hydroxyimino)(phenyl)acetonitrile.
The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)[O-])=O</smiles> is an icosanoid anion that is the conjugate base of (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as oxo fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyinosine 5'-triphosphate(dITP), arising from deprotonation of the four free OH groups of the triphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dITP.
The molecule <smiles>OC(=O)c1ccc(O)cc1C(O)=O</smiles> is A hydroxybenzoic acid that is phthalic acid in which the hydrogen at position 4 is substituted by a hydroxy group. Its functional parent is phthalic acid.  It is also related to or classified as phenols . It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>C1C/C(=C/C(=O)C(=O)[O-])/C=C[C@@H]1O</smiles> is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid.
The molecule <smiles>S(O)(=O)C=1C=C2OC(C(O)CC2=C(O)C1)C3=CC(O)=C(OC)C=C3</smiles> is 4'-O-Methyl-(-)-epicatechin-7-O-sulphate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=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 (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA(4-).
The molecule <smiles>C=1C(=CC(=C(C1)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)C(CC(=O)[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O(CCCCCCCCC)S([O-])(=O)=O</smiles> is nonyl sulfate(1-). It is also related to or classified as primary linear alkyl sulfate ester(1-) .
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1</smiles> is A steroid saponin that consists of oleandrigenin having a 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl residue attached to the oxygen function at position 3. Its functional parent is oleandrigenin. It is also related to or classified as 14beta-hydroxy steroid, cardenolide glycoside, steroid ester, steroid saponin.
The molecule <smiles>COC1=CC=C(C=C1)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)C(=O)[O-])O)O)O)O</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of a proton from its carboxy group. It is a conjugate base of a beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe.
The molecule <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)=O</smiles> is A docosanoid anion that is the conjugate base of (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.    It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion, oxo fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@H](O1)O)O)O</smiles> is a deoxypentose that is alpha-D-ribofuranose in which the hydroxy group at position 5 is substituted by a hydrogen. It is a deoxypentose and a 5-deoxy-D-ribofuranose.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is hexatriacontanoic acid having six double bonds located at positions 18, 21, 24, 27, 30 and 33 (the 18Z,21Z,24Z,27Z,30Z,33Z-isomer). It is an omega-3 fatty acid and a hexatriacontahexaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoate.
The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxidized N-(fatty acyl)-gamma-aminobutyrate(1-) . It is also related to or classified as N-acyl-gamma-aminobutyrate . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC1(C2=C(C=CC(=C2)C(=O)O)[N+](=C1/C=C/C=C/C=C\\3/C(C4=C(N3CCCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCCS(=O)(=O)[O-])C.[K+].[K+]</smiles> is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-4(2-).
The molecule <smiles>CCN(CC(=O)NC1=C(NC2=C1C=C(C=C2)Cl)C(=O)OC)C3=CC4=C(C=C3)OCO4</smiles> is 3-[[2-[1,3-benzodioxol-5-yl(ethyl)amino]-1-oxoethyl]amino]-5-chloro-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCC(=O)[O-])CC(=O)O</smiles> is a dicarboxylic acid monoanion that is the conjugate base of adipic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of an adipic acid. It is a conjugate acid of an adipate(2-).
The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(=O)C(C(O)CCCCCCC/C=C/CCCCCC)CCCCCCCCCCCCCC)C(O)CCCCCCC/C=C/CCCCCC</smiles> is a trehalose mycolate compound consisting of two mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose. It is a polyacyl alpha,alpha-trehalose and a trehalose mycolate.
The molecule <smiles>CCCCCCCCCCCCN(CCO)CCO</smiles> is an aminodiol that is dodecylamine in which the amino hydrogens are replaced by 2-hydroxyethyl groups. It has the role of antibacterial agent. Its functional parent is dodecylamine. It is also related to or classified as primary alcohol . It is also related to or classified as aminodiol, tertiary amino compound.
The molecule <smiles>[O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O</smiles> is trianion of 1-carboxyvinyl carboxyphosphonate arising from deprotonation of the carboxy and phosphonate groups; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>C[C@@H](C(=O)[O-])OC1=C(C=C(C=C1)Cl)Cl</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-dichlorprop. The major species at pH 7.3 It is a conjugate base of a (S)-dichlorprop. It is an enantiomer of a (R)-dichlorprop(1-).
The molecule <smiles>CC1=C(CCC2(C1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O</smiles> is a tricyclic diterpenoid with formula C21H28O3, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monomethoxybenzene and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCO</smiles> is a long chain fatty primary alcohol that is octadecanol containing three double bonds located at positions 9, 12 and 15. It has a role as an antibacterial agent.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a glutaryl-CoA.
The molecule <smiles>C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])([C@@H](C)O)O</smiles> is an anthracyline cation that is the conjugate acid of (13R)-13-dihydrocarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of (13R)-13-dihydrocarminomycin. It is also related to or classified as anthracycline cation.
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[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[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)O)NC(=O)C)O)O</smiles> is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O=C(NC[C@H](O)CC(=O)OC)C(C(OC(=O)C)C(OC(=O)CCCCCCCCCCC)C)C</smiles> is Guamamide. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC(=C1)O)C(CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 3-hydroxypropanoic acid substituted by a 3-hydroxyphenyl group at position 3. It has a role as a human urinary metabolite. It is a member of phenols and a dihydroxy monocarboxylic acid. It derives from a 3-hydroxypropionic acid.
The molecule <smiles>Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c2n1</smiles> is A purine 2'-deoxyribonucleoside 5'-monophosphate having 6-O-benzylguanine as the nucleobase. Its functional parent is 2'-deoxyguanosine. Its functional parent is 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol. It is also related to or classified as purine 2'-deoxyribonucleoside 5'-monophosphate.
The molecule <smiles>[O-]c1ccccc1[O-]</smiles> is A phenolate anion that is the conjugate base of catecholate(1-). It has the role of plant metabolite. It is also related to or classified as phenolate anion.