jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC1=C[C@@H]2[C@](CC[C@H]3[C@]2(CC[C@@H](C3(C)C)OC(=O)C)C=O)([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C
The molecule is a 19-oxo steroid that is that is andrastin B in which the hydroxy group at position 19 has been oxidised to give the corresponding aldehyde. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is an acetate ester, a 5beta steroid, a 19-oxo steroid, a 15-hydroxy steroid, an enol, a 17-oxo steroid, a meroterpenoid, a methyl ester and a steroid aldehyde. It derives from an andrastin B. It is a conjugate acid of an andrastin A(1-).
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]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O)O)O)CO)O)O)O)O)O)O
The molecule is a alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp and an alpha-D-Manp-(1->6)-alpha-D-Manp.
SMILES: C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)[O-]
The molecule is a phenolate anion that is the conjugate base of bergaptol, obtained by deprotonation of the phenolic hydroxy substituent. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a bergaptol.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](CO)[C@H]([C@H](CO)O)O)O)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)O)O)O
The molecule is a glycoside formed by successive (1->3) linkage of galactose, glucose and rhamnose, which is then linked (1->4) to D-ribitol. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol.
SMILES: CC1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)/C=C\\4/C(=C(C(=O)N4)C=C)C)C=C)C)C)CCC(=O)O)/NC1=O)CCC(=O)O
The molecule is a biladiene that is the 15-oxo derivative of beta-bilirubin. It is a member of biladienes and a dicarboxylic acid. It is a conjugate acid of a 15-oxo-beta-bilirubin(2-).
SMILES: C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O
The molecule is an a N(2)-phenylacetylglutamine having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a N(2)-phenylacetyl-L-glutaminate.
SMILES: CCC1=CC(=C2C1=CC=CC(=C2)C(C)C)S(=O)(=O)[O-]
The molecule is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of egualen. It is a conjugate base of an egualen.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N
The molecule is a GDP-L-galactose(2-) having beta-configuration at the anomeric centre of the L-galactose fragment. It is a conjugate base of a GDP-beta-L-galactose.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O)NC(=O)C)CO)O)CO)O)O
The molecule is a linear amino trisaccharide comprised of a (1->3)-linked sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-galactosamine residues. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
SMILES: COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
The molecule is a glycosyloxyisoflavone that is the 4'-O-beta-D-glucoside of prunetin. It is a hydroxyisoflavone, a glycosyloxyisoflavone and a member of 7-methoxyisoflavones. It derives from a prunetin.
SMILES: CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)OC(=O)CCCCCCCCC)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)O)C)C)C
The molecule is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas, It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.
SMILES: CN(CC1=C(C=CC=C1Cl)Cl)C(CC2=CC3=C(C=C2)N=C(C=C3)C4=C(C=CC=C4Cl)Cl)C(=O)O
The molecule is an alanine derivative that is alanine substituted by a methyl and a 2,6-dichlorobenzyl group at N and a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a non-proteinogenic alpha-amino acid and a tertiary amino compound. It contains a 2,6-dichlorobenzoyl group.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@]([C@H](O[C@@H]3OP(=O)(O)OC[C@H](C(=O)O)OC/C=C(\\C)/CC/C=C/C(C)(C)CCC(=C)C/C=C(\\C)/CCC=C(C)C)C(=O)O)(C)O)OC(=O)N)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(=O)NC6=C(CCC6=O)O)O)O)O
The molecule is a glycophospholipid antibiotic compound with the lipid portion conjugated to a pentasaccharide fraction via a phosphate linkage. It has a role as an antimicrobial agent.
SMILES: C1=CC2=C(C=C1N)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O
The molecule is a primary amino compound that is fluorescein carrying an amino substituent at C-5. Building block/intermediate for the synthesis of the fluorescent dye flourescein; also used to produce N-(fluorescein-5-yl)maleamic acid. It derives from a fluorescein.
SMILES: C(=O)[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O
The molecule is an iduronate that is the conjugate base of aldehydo-L-iduronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an aldehydo-L-iduronic acid.
SMILES: CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C
The molecule is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' , a 3-methylbut-2-en-1-yl group at position 3' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has a role as a plant metabolite. It derives from a hydride of a (R)-isoflavan.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)OP(=O)(O)O)C(=O)O)O)O
The molecule is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is an amino disaccharide and a glucosamine oligosaccharide.
SMILES: C1=CC2=C(C=C1O)C3=CC(=C(C=C3O2)O)Cl
The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a chloro group at position 8 and hydroxy groups at position 2 and 7. It is a member of dibenzofurans, an organochlorine compound and a polyphenol. It derives from a hydride of a dibenzofuran.
SMILES: C[C@H](C1=CC=CC=C1)N
The molecule is the (R)-enantiomer of 1-phenylethanamine. It is a conjugate base of a (1R)-1-phenylethanaminium. It is an enantiomer of a (1S)-1-phenylethanamine.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N=C(NC2=O)N
The molecule is a guanosine 3'-phosphate compound with a monophosphate group at the 3'-position. It has a role as an Escherichia coli metabolite. It is a guanosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a guanosine 3'-monophosphate(2-).
SMILES: CN(C)C1CSSSC1.C(=O)(C(=O)O)O
The molecule is an oxalate salt resulting from the formal reaction of equimolar amounts of thiocyclam and oxalic acid. A nicotinic acetylcholine receptor agonist, it was used as a broad-spectrum insecticide. It is not approved for use within the European Union. It has a role as an agrochemical, a nicotinic acetylcholine receptor agonist and an insecticide. It contains a thiocyclam(1+) and an oxalate(1-).
SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
The molecule is a penicillin in which the substituent at position 6 of the penam ring is a 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a piperacillin(1-).
SMILES: CC/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is a HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at position 11. It has a role as a rat metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
SMILES: COP(=O)(OC)SCN1C2=C(C=C(C=N2)Cl)OC1=O
The molecule is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide and an organochlorine acaricide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an oxazolo[4,5-b]pyridin-2(3H)-one.
SMILES: C1C/C(=C\\C(=O)C(=O)O)/C=CC1O
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-ylidene group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate.
SMILES: COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
The molecule is a monomethoxyflavone that is the 4'-O-methyl derivative of kaempferol. It has a role as an antihypertensive agent and a metabolite. It is a trihydroxyflavone, a monomethoxyflavone and a 7-hydroxyflavonol. It derives from a kaempferol. It is a conjugate acid of a kaempferide(1-).
SMILES: C1=NC2=C(N1)C(=S)N=CN2
The molecule is a thiol that is the tautomer of mercaptopurine. It has a role as an antineoplastic agent and an antimetabolite. It is a tautomer of a mercaptopurine. It derives from a hydride of a 7H-purine.
SMILES: C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C
The molecule is a glyco-amino acid compound consisting of an N-acetyl-alpha-D-muramoyl group attached to L-alanine via an amide linkage. It has a role as a mouse metabolite. It is a conjugate acid of a N-acetyl-alpha-D-muramoyl-L-alaninate.
SMILES: CCC(C)CC(C)/C=C(\\C)/C=C/C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)[C@@H]4[C@H](CC=CC4=O)C
The molecule is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 6-methyl-2-oxocyclohex-3-en-1-yl group at position 3, a methyl group at position 6a and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone and an organic heterotricyclic compound.
SMILES: C(CCC(=O)O)CCN=C(N)N
The molecule is a member of the class of guanidines that consists of hexanoic acid substituted by a guanidino group at position 6. It has a role as a metabolite.
SMILES: COC1=CC2=C(C=C1)N(C(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
The molecule is a cyclic hydroxamic acid that is DIMBOA attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has a role as a plant metabolite. It is a cyclic hydroxamic acid, a benzoxazine and a beta-D-glucoside. It derives from a DIMBOA.
SMILES: COC1=C(C=C2C=C(NC2=C1)C(=O)N3C=CC4=C5C=C(NC5=C(C=C43)O)C(=O)N6CCC7=C8C=C(NC8=C(C(=C76)O)OC)C(=O)SC)O
The molecule is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a pyrroloindole, a thioester, an aromatic ether, an aromatic amide and a polyphenol.
SMILES: CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C
The molecule is the mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris. It has a role as a calcium channel blocker, an antihypertensive agent, a vasodilator agent and an anti-arrhythmia drug. It is a dihydropyridine, a dichlorobenzene, an ethyl ester and a methyl ester.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=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
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA.
SMILES: CCCCNC(=O)[C@H](C)NC(=O)[C@@H](C1=CC=CC=C1)O
The molecule is an alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a L-alanine derivative and a secondary carboxamide.
SMILES: CC(C)CN1C=NC2=C1C3=CC=CC=C3N=C2N
The molecule is an imidazoquinoline fused [4,5-c] carrying isobutyl and amino substituents at N-1 and C-4 respectively. A prescription medication, it acts as an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. It has a role as an antineoplastic agent and an interferon inducer.
SMILES: CCCCCC/C=C\\CCNS(=O)(=O)O
The molecule is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (3Z)-dec-3-en-1-yl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (3Z)-dec-3-en-1-ylsulfamate.
SMILES: CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C
The molecule is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a plant metabolite, a GABA antagonist and a serotonergic antagonist. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone and a picrotoxane sesquiterpenoid.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenol diphosphate compound having eleven prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. It is a polyprenyl diphosphate and an undecaprenyl phosphate.
SMILES: COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3O)O
The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a flavone.
SMILES: CC(=C)CCOP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of isopentenyl phosphate; major species at pH 7.3. It is a conjugate base of an isopentenyl phosphate.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O
The molecule is a steroid glucuronide anion that is the conjugate base of 4-methoxyestrone 3-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 4-methoxyestrone 3-O-(beta-D-glucuronide).
SMILES: C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)CO)O
The molecule is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by hydroxy groups at positions 3 and 23 and a carboxy group at position 28 (the 3alpha stereoisomer). Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
SMILES: CCCC(=O)O
The molecule is a straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. It has a role as a Mycoplasma genitalium metabolite and a human urinary metabolite. It is a straight-chain saturated fatty acid and a fatty acid 4:0. It is a conjugate acid of a butyrate.
SMILES: CC[C@]1(CC(=O)OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C(=CC5=N4)F)F)O
The molecule is an organic heteropentacyclic compound that is (5R)-8-[(6,7-difluoroquinolin-3-yl)methyl]-5-ethyl-5-hydroxy-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine moiety is joined to position 3 of the difluoroquinoine ring by a single bond. An E-ring modified camptothecin analogue that has greater lactone stability in plasma compared with other topoisomerase I inhibitors. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, an organofluorine compound, a tertiary alcohol, an epsilon-lactone and an organonitrogen heterocyclic compound. It derives from a (R)-homocamptothecin.
SMILES: CC(=O)CCCCC=C
The molecule is an methyl ketone that is octan-2-one carrying a double bond at position 7. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.
SMILES: CCCCCCCC/C=C\\CCCC(=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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-tetradecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-tetradec-5-enoic acid. It is a conjugate acid of a (5Z)-tetradecenoyl-CoA(4-).
SMILES: CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-N-acetyl-D-mannosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-D-mannosamine.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)[O-]
The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-phenylalanine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-phenylalanine(1-). It is a conjugate base of a N-oleoyl-L-phenylalanine.
SMILES: C(CCCC(=O)O)CCCC(=O)OC1C(C(C(C(O1)CO)O)O)O
The molecule is a dicarboxylic acid monoester resulting from the formal condensation of the carboxy group of nonanedioic acid with the hydroxy group of hexopyranose. It has a role as a plant metabolite. It is a glycoside, an organic hydroxy compound and a dicarboxylic acid monoester. It derives from a nonanedioic acid.
SMILES: [H+].[H+].CC1=C2C=C(C=CC2=C3C=CC(=CC3=[N+]1CCCNCCNCCC[N+]4=C5C=C(C=CC5=C6C=CC(=CC6=C4C7=CC=CC=C7)N)N)N)N
The molecule is the cationic form of ethidium homodimer. It has a role as a fluorochrome. It derives from an ethidium.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O)O
The molecule is a glycosylglucose consisting of beta-D-xylopyranose and beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)[NH3+])O)O)O
The molecule is an ammonium ion that is the conjugate acid of 2-amino-2-deoxy-D-glucopyranose. It has a role as a human metabolite. It is an ammonium ion derivative and a primary ammonium ion. It is a conjugate acid of a 2-amino-2-deoxy-D-glucopyranose.
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](C(=O)[C@@H](O[C@@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O
The molecule is a flavone C-glycoside that is luteolin attached to a disaccharide residue at position 6. It has been isolated from natural product Petrorhagia velutina and Zea mays and exhibits insecticidal and neuroprotective activities. It has a role as a plant metabolite, an insecticide and a neuroprotective agent. It is a flavone C-glycoside, a disaccharide derivative, a tetrahydroxyflavone and a secondary alpha-hydroxy ketone. It derives from a luteolin.
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCC(C)C)O
The molecule is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O
The molecule is a disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-L-fucopyranosyl group. It is a glycoside, an alpha-L-fucoside and a glycosylgalactose. It derives from a beta-D-galactose.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a phosphatidylserine 36:2 that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine.
SMILES: CCC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O
The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid.
SMILES: COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O
The molecule is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 5, 7, and 3' positions, and by a methoxy group at the 4' position. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a pratensein(1-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
The molecule is a long-chain alkane consisting of an unbranched chain of 34 carbon atoms. It has a role as a plant metabolite.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O)O)O)O)O
The molecule is an amino disaccharide that is 2-acetamido-alpha-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-L-fucopyranoside. It is an amino disaccharide, a member of acetamides, a beta-L-fucoside and a glucosamine oligosaccharide. It derives from a N-acetyl-alpha-D-glucosamine.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCN)O)O
The molecule is a phosphoethanolamine consisting of ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen. It has a role as a mouse metabolite. It is a member of nucleotide-(amino alcohol)s and a phosphoethanolamine. It is a conjugate acid of a CDP-ethanolamine(1-).
SMILES: CCCCCCCCCCCCCCCC(=O)OCCCCCCCC
The molecule is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of octan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from an octan-1-ol.
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=CC=C1)N)O
The molecule is a tripeptide composed of L-phenylalanine, L-arginine, and L-threonine joined in sequence by peptide linkages. It derives from a L-phenylalanine, a L-arginine and a L-threonine.