mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H-]</smiles> is the general name for the hydrogen anion H(-), to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes). It is also related to or classified as monoatomic hydrogen .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an aminotrisaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been glycosylated by a beta-D-galactopyranosyl group and a beta-D-glucopyranosyl group, respectively. It is an amino sugar, an amino trisaccharide, a member of acetamides, a beta-D-glucoside and a beta-D-galactoside. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-D-Glcp-(1->6)-D-GlcpNAc.
The molecule <smiles>CN1C2=C(C=C1C(=O)OCC(=O)NCC3=CC=CS3)SC=C2</smiles> is 4-methyl-5-thieno[3,2-b]pyrrolecarboxylic acid [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC[NH3+].CCC([O-])=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of propanoic acid and ethylamine. It is also related to or classified as organoammonium salt.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)C2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of two 2-acetamido-2-deoxy-D-glucopyranose residues joined by a (1->4) glycosidic bond. The stereochemistry at the anomeric centre of each D-GlcpNAc moiety is not stated. It is also related to or classified as partially-defined glycan, acetamides, amino disaccharide.
The molecule <smiles>C(CN)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)[O-])O)O)O</smiles> is a carbohydrate acid derivative anion in which the anionic species formed by proton loss from the carboxy function of beta-D-galacturonic acid is linked glycosidically to a 3-aminopropyl group. It is a conjugate base of a 3-aminopropyl beta-D-galactopyranosiduronic acid.
The molecule <smiles>OC(=O)\C=C\C(=C/C(=O)C(O)=O)[N+]([O-])=O</smiles> is an oxo dicarboxylic acid that is 6-oxohepta-2,4-dienedioic acid substituted at position 4 by a nitro group. It is a conjugate acid of 4-nitro-6-oxohepta-2,4-dienedioate. It is also related to or classified as ketone . It is also related to or classified as C-nitro compound, oxo dicarboxylic acid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC/C=C\CCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (5Z)-hexadec-5-enoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain 3-substituted propanoyl-CoA(4-) .
The molecule <smiles>CCSCCSP(=S)(OC)OC</smiles> is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 2-(ethylsulfanyl)ethanethiol.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A trihydroxyflavone that is kaempferol  substituted at position 3 by a 6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucosyl moiety via a glycosidic linkage. Its functional parent is kaempferol. Its functional parent is trans-4-coumaric acid.  It is also related to or classified as flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s . It is also related to or classified as trihydroxyflavone, cinnamate ester.
The molecule <smiles>CC[NH3+].CC(C)(C)C([O-])=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of pivalic acid and ethylamine. It is also related to or classified as organoammonium salt.
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)N[C@@H](CCC(=O)N)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine.
The molecule <smiles>OC(=O)\C=C\C(O)=C\C=O</smiles> is A muconic semialdehyde that is hexa-2,4-dienoic acid substituted at positions 4 and 6 by hydroxy and oxo groups respectively (the 2E,4Z-isomer). It is a conjugate acid of (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoate. It is also related to or classified as 3-oxo aldehyde . It is also related to or classified as muconic semialdehyde.
The molecule <smiles>CCOC(=O)\C=C\C1=CC=CO1</smiles> is an ethyl 3-(2-furyl)acrylate in which the double bond adopts a trans-configuration. It has the role of flavouring agent. It is also related to or classified as ethyl 3-(2-furyl)acrylate .
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCO</smiles> is a member of the class of hexadecen-1-ols that is hexadecanol containing a double bond located at position 9 (the Z-geoisomer). It has a role as an epitope.
The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)C(O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-mannopyranosyl and beta-D-galactopyranosyl derivatives, respectively. It is also related to or classified as trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1</smiles> is a benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of hexadecan-1-ol. It has a role as a bacterial xenobiotic metabolite. It derives from a hexadecan-1-ol and a benzoic acid.
The molecule <smiles>CC[NH3+].[O-][N+]([O-])=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethylamine. First prepared in 1914, it was one of the first ionic liquids found that had a melting point below room temperature (m.p. 12degreeC). It has the role of protic solvent. It is also related to or classified as organoammonium salt, ionic liquid.
The molecule <smiles>S(OC[C@H]1OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)(O)(=O)=O</smiles> is an oligosaccharide sufate consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose joined in sequence by a (1->4) glycosidic bond.  It is also related to or classified as enol . It is also related to or classified as amino disaccharide, oligosaccharide sulfate, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H](C(=O)[O-])[NH3+])CO)O)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is zwitterionic form of O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of an O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine.
The molecule <smiles>NC(CO)(CO)CO.NC(CO)(CO)CO.OC(=O)\C=C/C(O)=O</smiles> is A maleate salt resulting from the reaction of tris and maleic acid in the molar ratio tris:maleic acid = 2:1. It has the role of buffer. It is also related to or classified as maleate salt.
The molecule <smiles>CC(=O)CC(O)=O</smiles> is A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has the role of metabolite. Its functional parent is butyric acid. It is a conjugate acid of acetoacetate. It is also related to or classified as 3-oxo fatty acid, ketone body.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/CCC/C=C\CCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (2E,7Z)-octadecadi-2,7-enoyl-CoA(4-). Its functional parent is (7Z)-octadecenoyl-CoA(4-). It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CCCCCCCC/C=C\\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 acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-3-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a cis-dodec-3-enoyl-CoA.
The molecule <smiles>O=C1O[C@@](N(O)N=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide H. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC[NH3+].CS([O-])(=O)=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of methanesulfonic acid and ethylamine. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc(OC)ccc21</smiles> is the (-)-enantiomer of medicarpin. It has the role of plant metabolite. It is also related to or classified as medicarpin .
The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of deoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a deoxycholic acid 24-O-(beta-D-glucuronide).
The molecule <smiles>Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl</smiles> is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dichloro-3-methylphenyl group. A non-steroidal anti-inflammatory drug, it is used as the sodium salt for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has the role of non-steroidal anti-inflammatory drug. It has the role of analgesic. It has the role of antipyretic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of antineoplastic agent. It has the role of anticonvulsant. It has the role of antirheumatic drug. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a conjugate acid of meclofenamic acid(1-).  It is also related to or classified as organochlorine compound . It is also related to or classified as aminobenzoic acid, secondary amino compound.
The molecule <smiles>CC(=O)C1=C2C(=CC(=N1)C(=O)N/C=C/C(=O)OC)C3=CC=CC=C3N2</smiles> is a beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. S It has a role as a plant metabolite. It is a beta-carboline alkaloid, an organic heterotricyclic compound, a monocarboxylic acid amide, an aromatic ketone and a methyl ester.
The molecule <smiles>CC(=O)OC1=CC(=NC2=CC=CC=C21)C=CC3=CC(=CC(=C3OC(=O)C)[N+](=O)[O-])OC</smiles> is acetic acid [2-[2-(2-acetyloxy-5-methoxy-3-nitrophenyl)ethenyl]-4-quinolinyl] ester. It is also related to or classified as aromatic ether, C-nitro compound.
The molecule <smiles>CN(C)C1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)[NH3+]</smiles> is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Gallamin blue'. It has a role as a fluorochrome and a histological dye.
The molecule <smiles>CC[NH3+].[H]C([O-])=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of formic acid and ethylamine. It is also related to or classified as organoammonium salt.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CCCCC=NC3=CC=C(C=C3)N)C(=O)O)C</smiles> is penicillanic acid carrying a (p-aminophenyl)imino]pentylidene}amino substituent at the 6beta position. It has been used as a hapten in the production of a generic monoclonal antibody for determining penicillin residues in milk. It has a role as a hapten.
The molecule <smiles>[K+].[O-]S(=O)(=O)CCN1CCOCC1</smiles> is the organic potassium salt that is the potassium salt of 2-(N-morpholino)ethanesulfonic acid. It is also related to or classified as organic potassium salt.
The molecule <smiles>O1B(O[B-]2(OB(O[B-]1(O[H])O2)O[H])O[H])O[H].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O</smiles> is A hydrate that is the decahydrate form of disodium tetraborate. It has the role of buffer.  It is also related to or classified as mineral . It is also related to or classified as hydrate.
The molecule <smiles>CCOC1CCC(=O)O1</smiles> is a butan-4-olide that is gamma-butyrolactone substituted by an ethoxy group at position 5. It has a role as a metabolite. It derives from a gamma-butyrolactone.
The molecule <smiles>CC[NH3+].CC([O-])=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of acetic acid and ethylamine. It is also related to or classified as organoammonium salt.
The molecule <smiles>C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2</smiles> is a benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient. It has a role as a vasodilator agent. It derives from a nicotinic acid.
The molecule <smiles>C1=CC(=C(C(=C1Cl)CC(=O)[O-])Cl)Cl.[Na+]</smiles> is an organic sodium salt comprising equimolar amounts of chlorfenac(1-) anions and sodium cations. An obsolete herbicide. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a chlorfenac(1-).
The molecule <smiles>OP(O)(O)=O.NC(CO)(CO)CO</smiles> is A phosphate salt resulting from the reaction of equimolar amounts of tris and phosphoric acid. It has the role of buffer. It is also related to or classified as phosphate salt.
The molecule <smiles>[Na+].[Na+].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2</smiles> is disodium tetraborate.  It is also related to or classified as mineral . It is also related to or classified as inorganic sodium salt.
The molecule <smiles>O=C1O[C@](N(O)N=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide I. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O(CCCCCCC(/C=C\CCCCC)C)C(=O)C</smiles> is an acetate ester derived from (8Z)-7-methyl-8-tetradecen-1-ol. It is also related to or classified as acetate ester .
The molecule <smiles>C[C@H]1C=CC(=O)O[C@H]1/C=C/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C</smiles> is a leptomycin having all-trans double bonds and a seventh methyl substituent at position 17. It has a role as an antifungal agent and a bacterial metabolite. It is a leptomycin and a hydroxy polyunsaturated fatty acid. It derives from a tetracosanoic acid.
The molecule <smiles>[NH3+]CCO.[O-][N+]([O-])=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethanolamine. It has the role of protic solvent. It is also related to or classified as organoammonium salt, ionic liquid.
The molecule <smiles>CC1=CC(=CC(=C1)OC2=NC=CC(=N2)C3=C(N=CN3C4CCNCC4)C5=CC=C(C=C5)F)C</smiles> is a piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-(3,5-dimethylphenoxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of p38alpha mitogen-activated protein kinase and BRD4. It has a role as a bromodomain-containing protein 4 inhibitor and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of monofluorobenzenes, an aryloxypyrimidine and a piperidinylimidazole.
The molecule <smiles>C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC6=C(C=C5)C=C(C=C6)C(=O)O)O</smiles> is a naphthoic acid that is 6-phenylnaphthylene-2-carboxyic acid in which the phenyl substituent has been substituted at positions 3 and 4 by adamant-1-yl and hydroxy groups, respectively. It acts as a selective agonist of retinoic acid receptor (RAR)gamma and induces cell cycle arrest and apoptosis in various cancer cells. It has a role as an apoptosis inducer and a retinoic acid receptor gamma agonist. It is a member of adamantanes, a monocarboxylic acid, a naphthoic acid and a member of phenols.
The molecule <smiles>OC(CC(O)=O)=C</smiles> is A 3-hydroxymonocarboxylic acid that is the 3-hydroxy derivative of 3-butenoic acid. It is also related to or classified as 3-hydroxymonocarboxylic acid . It is also related to or classified as enol .
The molecule <smiles>CCCCCCCCCCCO</smiles> is a fatty alcohol that is undecane substituted by a hydroxy group at position 1. It has a role as a metabolite. It is a fatty alcohol and a primary alcohol.
The molecule <smiles>[O-][N+]([O-])=O.OCC[NH2+]CCO</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and diethanolamine. It has the role of protic solvent. It is also related to or classified as organoammonium salt, ionic liquid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)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</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-lactose.
The molecule <smiles>CN(C)CCO[C@@H](C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\\C(=O)O)\\C(=O)O</smiles> is the maleic acid salt of (S)-carbinoxamine. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It contains a (S)-carbinoxamine.
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)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)N)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C)O[C@@H]5[C@H](O[C@H]([C@H]([C@H]5O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)N)O[C@@H]8[C@H](O[C@@H]([C@H]([C@H]8O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@@H]1[C@@H](C[C@@](O[C@@H]1[C@@H](CO)O)(C(=O)O)O)O)CO)CO)NC(=O)C)NC(=O)C)O)NC(=O)C)O)O)O)NC=O</smiles> is an amino oligosaccharide that is a branched decasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc tetrasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is an amino oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CC(CCC(C)C)=NO</smiles> is A ketoxime derived from 5-methylhexan-2-one. Its functional parent is 5-methyl-2-hexanone. It is also related to or classified as ketoxime .
The molecule <smiles>O=C(O)[C@H](CC1=CC=CC=C1)CC(=O)[C@H](C(=O)[C@@H](N=C(N)N)CCCN=C(N)N)CC2=CC=CC=C2</smiles> is Ketomemicin B4. It is also related to or classified as benzenes, organic amino compound.
The molecule <smiles>OC(=O)\C=C\CN\C=C1\N=C(OC1=O)c1ccccc1</smiles> is A monocarboxylic acid that is but-2-enoic acid in which one of the hydrogens at position 4 is substituted by a [(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino moiety.   It is also related to or classified as enamine . It is also related to or classified as monocarboxylic acid, 1,3-oxazoles.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)C)O</smiles> is a N-acylsphingosine 1-phosphate in which the N-acyl group is specified as acetyl. It derives from a N-acetylsphingosine. It is a conjugate acid of a N-acetylsphingosine 1-phosphate(2-).
The molecule <smiles>C1C(CN=C1C(=O)O)O</smiles> is a 1-pyrrolinecarboxylic acid having a hydroxy substituent at the 4-position. It has a role as a mouse metabolite. It is a dehydroamino acid and a 1-pyrrolinecarboxylic acid. It is a conjugate acid of a 4-hydroxy-1-pyrroline-2-carboxylate.
The molecule <smiles>S([C@@H]1NC(=O)/C(=C/C2=CC=C(OCC=C(C)C)C=C2)/NC1=O)C</smiles> is SCH-56396. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC=C(C=C1)NC=C2C(=O)N(C(=S)S2)CC(=O)O</smiles> is 2-[5-(anilinomethylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)CCCC(C)CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having 4,8-dimethylnonanoyl as the acyl substituent. Its functional parent is carnitine. It is also related to or classified as O-(dimethylnonanoyl)carnitine . It is also related to or classified as carboxylic ester . It is also related to or classified as ammonium betaine.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#37. It derives from an oscr#37. It is a conjugate acid of an oscr#37-CoA(4-).
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](CCC/C=C\CCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (3S)-hydroxy-(7Z)-octadec-7-enoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)OC[C@H]([C@@H]([C@@H]([C@H](CO)NC(=O)C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)OC5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O)O)CO)OC6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O</smiles> is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moieties attached via (1->3)- and (1->6)-linkages. It has a role as a carbohydrate allergen.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc(O)cc(O)c1</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3,5-dihydroxyphenylacetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C=C1CC[C@@]2([H])[C@]1(C)[C@@]3(CC(C)(C)C[C@]3([H])C2)[H]</smiles> is A sesquiterpene produced by a sesquiterpene synthase from stereum hirsutum. It has the role of fungal metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as tricyclic hydrocarbon.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO</smiles> is N-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C([C@H]([C@@H](C(=O)CO)O)O)O</smiles> is the D-enantiomer of xylulose. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an enantiomer of a L-xylulose.
The molecule <smiles>CCCCCCCCCCCCCC(=O)CC(=O)CCCC</smiles> is a beta-diketone that is icosane in which the methylene hydrogens at positions 5 and 7 have been replaced by oxo groups. It has a role as a mouse metabolite and a rat metabolite. It derives from a hydride of an icosane.