mingxuzhang/ChEBI-Augmented huggingface dataset:
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](O[C@H]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)NS(=O)(=O)[O-])O)O)O</smiles> is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide N-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an ionic polymer and an organic sulfamate oxoanion.
The molecule <smiles>CCCCC/C=C\\C[C@H](C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a leukotriene that is (5S,7E,9E,12R,14Z)-5,12-dihydroxyicosa-7,9,14-trienoic acid to which a glutathionyl group is attached at position 6 via a sulfide linkage. It is a glutathione derivative, a leukotriene, an organic sulfide, a tricarboxylic acid and a secondary alcohol. It derives from a leukotriene C4. It is a conjugate acid of an 11,12-dihydro-(12R)-hydroxyleukotriene C4(2-).
The molecule <smiles>CCC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxobutanoic acid, obtained by deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is butyrate. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as short-chain fatty acid anion .
The molecule <smiles>[O-]P1(=O)OP(=O)(OP(=O)(O1)[O-])[O-]</smiles> is a trivalent inorganic anion obtained by removal of all three protons from cyclotriphosphoric acid.; major species at pH 7.3. It is a triphosphate ion and a trivalent inorganic anion. It is a conjugate base of a cyclotriphosphoric acid.
The molecule <smiles>C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a tetrahydrofolic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 5,6,7,8-tetrahydrofolate(2-).
The molecule <smiles>CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-38314. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1C=C(C(/C=C(/C(=O)O)\O)=O)C=C(NCC2=CC=CC=C2)C1</smiles> is CHEMBL492571. It has the role of anticoronaviral agent. It is also related to or classified as aromatic amine.
The molecule <smiles>C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)O</smiles> is a tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5. It is a tricarboxylic acid and a member of benzoic acids. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(1-).
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)N[C@@H](CS)C(=O)O</smiles> is an N-acyl-L-alpha-amino acid resulting from the formal condensation of the carboxy group of 4-(indol-3-yl)butanoic acid with the amino group of L-cysteine. It is a N-acyl-L-alpha-amino acid, a secondary carboxamide, a thiol and a member of indoles. It is a conjugate acid of a N-[4-(indol-3-yl)butanoyl]-L-cysteinate.
The molecule <smiles>N[C@@H](CCC(=O)NCCC1=CNC=N1)C(O)=O</smiles> is histamine having a gamma-L-glutamyl group attached to the side-chain nitrogen. Its functional parent is histamine. It is also related to or classified as glutamyl-L-amino acid.
The molecule <smiles>C=1(C(=C(C=C(C1)Br)Br)O)Br</smiles> is A bromophenol that is phenol in which the hydrogens at positions 2, 4 and 6 have been replaced by bromines. It is commonly used as a fungicide and in the preparation of flame retardants. It has the role of fungicide. It has the role of marine metabolite. It has the role of environmental contaminant. It is also related to or classified as bromophenol.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)O)N</smiles> is an L-phenylalanine derivative that is the ester obtained by formal condensation of the carboxy group of L-phenylalanine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-phenylalanine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N</smiles> is a tripeptoid arising from cleavage of both rings of a penicillin derivative. It is a conjugate acid of a N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate.
The molecule <smiles>Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1</smiles> is A hydrochloride salt consisting of equimolar amounts of cyclizine and hydrogen chloride. It has the role of central nervous system depressant. It has the role of H1-receptor antagonist. It has the role of cholinergic antagonist. It has the role of antiemetic. It is also related to or classified as hydrochloride.
The molecule <smiles>C1=CC=C(C=C1)NN.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of phenylhydrazine and hydrogen chloride. It contains a phenylhydrazine.
The molecule <smiles>C1=CC(=O)C=C2C1=CC3=C(N2C[C@@H]([C@@H]([C@@H](CO)O)O)O)N=C(NC3=O)[O-]</smiles> is conjugate base of 7,8-didemethyl-8-hydroxy-5-deazariboflavin arising from deprotonation at the 3-position of the pyrimidoquinoline ring system; major species at pH 7.3. It is a conjugate base of a 7,8-didemethyl-8-hydroxy-5-deazariboflavin.
The molecule <smiles>CCCCCCC/C=C/C(=O)N(CCCNC(=O)CC(CC(=O)NCCCN(C(=O)C)O)(C(=O)O)O)O</smiles> is a hydoxy monocarboxylic acid that is citric acid in which the two carboxy groups attached to methylene groups have each been converted to the carboxamide arising by formal condensation with the primary amino group of N-hydroxypropane-1,3-diamine and in which the nitrogen of one of the hydroxylamino groups has been acetylated while the other has been acylated with a (2E)-dec-2-enoyl group. Rhizobactin 1021 is a siderophore obtained fromj the nitrogen-fixing alfalfa symbiont Rhizobium meliloti 1021. It has a role as a siderophore. It is a hydroxamic acid, a tertiary alcohol and a hydroxy monocarboxylic acid. It derives from a citric acid.
The molecule <smiles>CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-ETE.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as oxo-ETE anion, oxo fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C=1(C=CC=CC1)C=2C=C(C=CC2)O</smiles> is A member of the class of hydroxybiphenyls that is phenol in which the hydrogen at position 3 has been replaced by a phenyl group. It is also related to or classified as hydroxybiphenyls .
The molecule <smiles>[H]C(=O)CS(O)(=O)=O</smiles> is sulfoacetaldehyde. It is a conjugate acid of sulfonatoacetaldehyde. It is also related to or classified as organosulfonic acid . It is also related to or classified as alpha-CH2-containing aldehyde .
The molecule <smiles>C1=CC(=CC(=C1)O)C(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is mandelic acid substituted by a hydroxy group at position 3'. It has a role as a human metabolite. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid.
The molecule <smiles>C1=C(C=CC(C2=CC=CC=C2)=C1)O</smiles> is A member of the class of hydroxybiphenyls that is biphenyl carrying a hydroxy group at position 4. It is also related to or classified as hydroxybiphenyls .
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 R-configuration at the chiral centre. It has a role as a sedative. It is an enantiomer of a (S)-thalidomide.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@@H](C2)OC(=O)C)C)C)C(=CC)C</smiles> is Carneic acid E. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CC1=CC=C(C=C1)/C(=C\\C[NH+]2CCCC2)/C3=CC=CC=N3</smiles> is an ammonium ion resulting from the protonation of the pyrrolidine nitrogen of tripoloidine. It is the major species at pH 7.3. It has a role as a H1-receptor antagonist. It is a conjugate acid of a triprolidine.
The molecule <smiles>CN1C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-38265. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCC(C)CC)O</smiles> is a dihydroceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a pentacosanoic acid.
The molecule <smiles>OC(=O)c1cc(oc(=O)c1)C(O)=O</smiles> is 2-oxo-2H-pyran-4,6-dicarboxylic acid. It is a conjugate acid of 2-oxo-2H-pyran-4,6-dicarboxylate. It is also related to or classified as pyrandicarboxylic acid.
The molecule <smiles>C1[C@@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCC(C)=O</smiles> is A dialkyl ketone with methyl and nonyl as the two alkyl groups. It has the role of rodenticide. It has the role of plant metabolite. It is also related to or classified as dialkyl ketone . It is also related to or classified as methyl ketone.
The molecule <smiles>C(C#N)NCC(=O)O</smiles> is a nitrile that is the N-cyanomethyl derivative of glycine. It is a glycine derivative and an aliphatic nitrile. It is a conjugate acid of a N-(cyanomethyl)glycinate.
The molecule <smiles>COC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monosaccharide derivative that consists of 2-methoxybenzene-1,4-diol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a beta-D-glucoside, an aromatic ether, a monosaccharide derivative and a member of phenols.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@@H](O)[C@]1(O)C(C)=O</smiles> is A C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has the role of progestin. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as 16alpha-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C21-steroid . It is also related to or classified as 17-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10S)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CCCC(C)CO</smiles> is an alkyl alcohol that is 2,6-dimethylheptane carrying a hydroxy group at position 1. It has a role as a Daphnia pulex metabolite. It is an alkyl alcohol and a primary alcohol.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)N)O</smiles> is a phosphosphingolipid consisting of sphinganine having a phosphocholine group attached to its primary hydroxyl group. It has a role as a marine metabolite. It is an ammonium betaine, a member of phosphocholines and a phosphosphingolipid. It derives from a sphinganine.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is a trianion of dolichyl diphosphate arising from deprotonation of all three free OH groups of the diphosphate. It is a conjugate base of a dolichyl diphosphate.
The molecule <smiles>NC(=O)CCC(=O)C([O-])=O</smiles> is 2-oxoglutaramate. It has the role of human metabolite. Its functional parent is glutaramate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O</smiles> is conjugate base of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C=1C=2NC=CC2C=CC1C(=O)OC3=CN=CC(=C3)Cl</smiles> is (5-Chloropyridin-3-yl) 1H-indole-6-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>CC1=CC=CC=C1C2=C(N(N(C2=O)C(C)C)C(=O)SCC=C)N</smiles> is a pyrazolone that is pyazol-3-one which is substituted at positions 2, 4, and 5 by isopropyl, o-methylphenyl, and amino groups, respectively, and in which the hydrogen attached to the nitrogen at position 1 is replaced by an S-allyl carbothioate moiety. A fungicide, it is used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppers, and cucumbers. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a pyrazolone, a thioester and a primary amino compound.
The molecule <smiles>C(CS)[C@@H](C(=O)O)N</smiles> is a homocysteine that has L configuration. It has a role as a mouse metabolite. It is a homocysteine and a serine family amino acid. It is a conjugate acid of a L-homocysteinate. It is a tautomer of a L-homocysteine zwitterion.
The molecule <smiles>C(=O)([O-])OP(=O)(O)[O-]</smiles> is a organophosphate oxoanion obtained by deprotonation of the carboxy and one of the phosphate OH groups of carboxyphosphoric acid It is a conjugate base of a carboxyphosphoric acid.
The molecule <smiles>CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3</smiles> is 1H-Pyrrole substituted at C-2 and -5 by methyl groups, at C-3 by methoxycarbonyl and at C-4 by a 2-benzylbenzoyl group. It has a role as a calcium channel agonist. It is a member of pyrroles and a carboxylic ester.
The molecule <smiles>C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N</smiles> is a member of 1,3-thiazoles, a sulfonamide and a member of guanidines. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a P450 inhibitor.
The molecule <smiles>OC(=O)CCCC(=O)C(O)=O</smiles> is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2. It has the role of mouse metabolite. It has the role of human urinary metabolite. Its functional parent is adipic acid. It is a conjugate acid of 2-oxoadipate(2-). It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> is 1-[(8R,9R,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@H](NC(=O)NC1=O)C(=O)O</smiles> is the (S)-enantiomer of dihydroorotic acid that is an intermediate in the metabolism of pyridine. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (S)-dihydroorotate. It is an enantiomer of a (R)-dihydroorotic acid.
The molecule <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=C(C[C@H](O)C(O)(C)C)C=CC8C7C[C@@H]6CC5)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C=C(C)C)O4)(C)C</smiles> is Tolypocladin G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a derivative of folic acid in which the pteridine ring is fully reduced; it is the parent compound of a variety of coenzymes that serve as carriers of one-carbon groups in metabolic reactions. It has a role as a cofactor. It is a conjugate acid of a (6S)-5,6,7,8-tetrahydrofolate(2-).
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)CC4CC4</smiles> is N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]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>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(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-erythro-isocitric acid. It has the role of fundamental metabolite. It is also related to or classified as isocitrate(3-) .
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O</smiles> is a tripeptide composed of L-threonine, L-alanine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-alanine and a L-aspartic acid.
The molecule <smiles>[H]C(=O)C(O)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is 20-hydroxy-3-oxopregn-4-en-21-al.    It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C21-steroid . It is also related to or classified as steroid aldehyde, 20-hydroxy steroid, 21-oxo steroid.
The molecule <smiles>CC1=CC(=CC(=C1C(=O)CC2=CC(=CC(=O)O2)O)O)O</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and (2,4-dihydroxy-6-methylphenyl)-2-oxoethyl groups respectively. It has a role as a metabolite. It is a polyketide, a member of resorcinols and a member of 2-pyranones. It derives from a 2H-pyran-2-one.
The molecule <smiles>CC12C3=C(C(=C(C=C3CO)OC)O)OC(O1)(C4=C(C(=C(C=C4C2=O)OC)O)O)C</smiles> is an organic heterotetracyclic compound that is 6H-6,12-epoxydibenzo[b,f]oxocin-11(12H)-one substituted by hydroxy groups at positions 4, 7 and 8, a hydroxymethyl group position 1, methyl groups at positions 6 and 12 and methoxy groups at positions 3 and 9. It is isolated as a racemate from Unidentified fungi (New mexico) and has been shown to exhibit inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an aromatic ether, a bridged compound, a cyclic ether, a cyclic ketone, an organic heterotetracyclic compound, a polyphenol and a primary alcohol.
The molecule <smiles>C[C@@H]1CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O</smiles> is a quassinoid that is the dihydro derivative of bruceanol D. Isolated from Brucea antidysenterica, it exhibits in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a pentacyclic triterpenoid, a triol, a methyl ester and a secondary alpha-hydroxy ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate(2-) in which the 1-acyl group is also octadecanoyl; major species at pH 7.3. It is a conjugate base of a 1,2-dioctadecanoyl-sn-glycerol-3-phosphate.
The molecule <smiles>C[C@H](C([O-])=O)[C@@](C)(O)C([O-])=O</smiles> is dicarboxylate anion of (2R,3S)-2,3-dimethylmalic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC(C)CCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid that is the conjugate acid of 15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecasphinganine.
The molecule <smiles>[O-]C(=O)CCC(=O)C([O-])=O</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has the role of geroprotector. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It has the role of algal metabolite. Its functional parent is glutarate(2-). It is also related to or classified as oxo dicarboxylate.
The molecule <smiles>NC(CO)(CO)C(O)=O</smiles> is A serine derivative in which the alpha-hydrogen of serine is replaced by a hydroxymethyl group. It is also related to or classified as aminodiol, serine derivative, dihydroxy monocarboxylic acid.
The molecule <smiles>N[C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC(O)=O)C(O)=O</smiles> is 20-hydroxy-leukotriene E4. Its functional parent is leukotriene E4. It is a conjugate acid of 20-hydroxy-leukotriene E4(1-). It is also related to or classified as primary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as L-cysteine thioether, amino dicarboxylic acid, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1CC(=O)[C@H]([C@H]1CC(=O)O)C/C=C\\CCO</smiles> is an oxo monocarboxylic acid that is (+)-7-isojasmonic acid in which one of the hydrogens of the side-chain methyl group is replaced by a hydroxy group. It has a role as a member of jasmonates and a plant metabolite. It is a member of cyclopentanones, a primary alcohol, an oxo monocarboxylic acid and a homoallylic alcohol. It derives from a (+)-7-isojasmonic acid. It is a conjugate acid of a tuberonate.
The molecule <smiles>CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br</smiles> is a member of the class of quinazolines that is 4,6-diaminoquinazoine in which the one of the hydrogens attached to the amino group at position 4 has been replaced by a m-bromophenyl group while one of the hydrogens attached to the amino group at position 6 has been replaced by a but-2-ynoyl group. It has a role as an epidermal growth factor receptor antagonist, an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a ynamide, a member of bromobenzenes and a secondary carboxamide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is an amino trisaccharide that is alpha-D-mannopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding N-acetyl-beta-D-glucosaminyl derivative. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)N4CCOCC4</smiles> is 2-[(3S,6aS,8R,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-morpholinyl)ethanone. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2S,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.