mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-leucine, L-aspartic acid and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-aspartic acid and a glycine.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)O</smiles> is an optically active form of tyrosine having L-configuration. It has a role as an EC 1.3.1.43 (arogenate dehydrogenase) inhibitor, a nutraceutical, a micronutrient and a fundamental metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tyrosine and a L-alpha-amino acid. It derives from a L-tyrosinal. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is an enantiomer of a D-tyrosine. It is a tautomer of a L-tyrosine zwitterion.
The molecule <smiles>COC1=CC(=CC(=C1OC(=O)[C@H](CC(=O)[O-])O)OC)/C=C/C(=O)[O-]</smiles> is dicarboxylate anion of sinapic acid (S)-malate ester It is a conjugate base of a sinapic acid (S)-malate ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodocosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It derives from a 3-oxodocosanoic acid. It is a conjugate acid of a 3-oxodocosanoyl-CoA(4-).
The molecule <smiles>O1[C@@H](O)[C@@H](C(=O)C=2C1=CC(O)=CC2O)C3=CC=C(OC)C=C3</smiles> is A hydroxyisoflavanone bearing three hydroxy substituents at positions 2, 5 and 7 in addition to a methoxy substituent at position 4'. It has the role of plant metabolite. It is also related to or classified as lactol . It is also related to or classified as hydroxyisoflavanone, methoxyisoflavanone.
The molecule <smiles>O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> is the (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as catechin .
The molecule <smiles>C(OCCl)Cl</smiles> is an ether that is dimethyl ether in which one of the hydrogens attached to each of the methyl group has replaced by a chlorine. It has a role as a carcinogenic agent and an alkylating agent. It is an ether and an organochlorine compound.
The molecule <smiles>CC1=C/C(=C(\\C2=CC=C(C=C2)N)/C3=CC(=C(C=C3)N)C)/C=CC1=N</smiles> is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'magenta II'. It has a role as a histological dye and a fluorochrome. It is an imine and a substituted aniline. It is a conjugate base of a magenta II(1+).
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)[NH3+]</smiles> is a dTDP-4-amino-4,6-dideoxy-D-glucose(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-alpha-D-glucose.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\\CO)/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@](C)(CC/C=C(\\C)/C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@](C)(CC/C=C(\\CO)/C(=O)O[C@H]4C[C@@]5([C@@H](C[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)[C@@H]5CC4(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)C)O)O)C=C)O)O)O</smiles> is a triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has a role as an antineoplastic agent and a plant metabolite. It derives from an acacic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O</smiles> is a dTDP-6-deoxy-L-talose in which the anomeric centre of the pyranose fragment has beta-configuration. It is a conjugate acid of a dTDP-6-deoxy-beta-L-talose(2-).
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is nuatigenin 3-beta-D-glucopyranoside. Its functional parent is nuatigenin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as steroid saponin, monosaccharide derivative.
The molecule <smiles>CN(C)CCNC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12</smiles> is HCK-123 dye. It has the role of fluorochrome. It is also related to or classified as benzoxadiazole.
The molecule <smiles>CC(=CCC/C(=C/COC(=O)CC(=O)C)/C)C</smiles> is a monoterpenoid that is the carboxylic ester obtained by the formal condensation of geraniol with acetoacetic acid. It has a role as a human blood serum metabolite. It is a monoterpenoid and a carboxylic ester. It derives from a geraniol and an acetoacetic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)O</smiles> is an icosatrienoic acid in which the three double bonds have Z configuration and are located at positions 5, 11 and 14. It has a role as a plant metabolite and an anti-inflammatory agent. It is a conjugate acid of a (5Z,11Z,14Z)-icosatrienoate.
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)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9S,10R)-9-[[benzoyl(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>C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 7 and 4' and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound and a hydroxyisoflavone. It derives from an isoflavone.
The molecule <smiles>C([C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)O)O</smiles> is the D-enantiomer of iditol. It has a role as a fungal metabolite. It is an enantiomer of a L-iditol.
The molecule <smiles>C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is the 4-nitroanilide of N-benzoyl-D-arginine. It is a C-nitro compound, a secondary carboxamide and a member of N-benzoyl-D-arginines. It is a conjugate base of a N-benzoyl-D-argininium-4-nitroanilide(1+).
The molecule <smiles>CC1=C(CC[C@]2([C@H]1CCC3=C2C=CC(=C3)C(C)C)C)C(=O)O</smiles> is an abietane diterpenoid with formula C20H26O2, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, an alpha,beta-unsaturated monocarboxylic acid and a tricyclic diterpenoid.
The molecule <smiles>C[C@H]1C[C@H](C(=O)/C=C/[C@]([C@H](OC(=O)[C@@H](C(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)[C@@H](C)O)(C)O)C</smiles> is an organic cation that is the conjugate acid of novapikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a novapikromycin.
The molecule <smiles>CNC(=N[N+](=O)[O-])NCC1=CN=C(S1)Cl</smiles> is an N-nitro compound consisting of 2-nitroguanidine having a (2-chloro-1,3-thiazol-5-yl)methyl group at position 1 and a methyl group at position 3. It has a role as a nicotinic acetylcholine receptor agonist, a neonicotinoid insectide, an environmental contaminant and a xenobiotic. It is a 2-nitroguanidine derivative, a member of 1,3-thiazoles and an organochlorine compound. It derives from a 2-nitroguanidine and a 2-chlorothiazole.
The molecule <smiles>CC1CCC(C(C1)O)C(C)(C)O</smiles> is a p-menthane monoterpenoid in which p-menthane carries hydroxy groups at C-3 and C-8. It derives from a hydride of a p-menthane.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O</smiles> is a cardiolipin in which the phosphatidyl acyl groups at positions 1, 1' and 2 are specified as linoleoyl, while that at position 2' is specified as oleoyl. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin(2-).
The molecule <smiles>C1C(OC(=N1)C2=CC3=CC(=C(C=C3O2)N(CC(=O)[O-])CC(=O)[O-])OCCOC4=CC=CC=C4N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+].[K+].[K+]</smiles> is a member of 1,3-oxazoles and an organic potassium salt. It has a role as a fluorochrome. It contains a fura-2(5-).
The molecule <smiles>O1[C@@H]([C@@]2([C@](C1)(C(OC2)=O)[H])[H])C3=CC(OC)=C(O)C=C3</smiles> is A lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one carrying a 4-hydroxy-3-methoxyphenyl substituent at position 4. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as lignan . It is also related to or classified as gamma-lactone . It is also related to or classified as furofuran.
The molecule <smiles>COc1ccc(c(O)c1OC)-c1c(C)c(nc(c1N)-c1ccc2C(=O)C(OC)=C(N)C(=O)c2n1)C(O)=O</smiles> is complex cytotoxic antibiotic obtained from Streptomyces flocculus or S. rufochronmogenus. It is used in advanced carcinoma and causes leukopenia. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It is also related to or classified as quinolone, pyridines.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)OC)O</smiles> is a pentacyclic triterpenoid that is the 23-monomethyl ester of gypsogenic acid. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a hydroxy carboxylic acid, a pentacyclic triterpenoid and a carboxylic ester. It derives from a gypsogenic acid. It derives from a hydride of an oleanane.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O)O</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxy groups of (2xi)-D-gluco-heptonic acid. It is a monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a (2xi)-D-gluco-heptonic acid.
The molecule <smiles>CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It has a role as a histological dye. It contains a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.
The molecule <smiles>CCCCCCCCCCC(=O)O</smiles> is a straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series. It has a role as a human metabolite and an antifungal agent. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an undecanoate. It derives from a hydride of an undecane.
The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@H](CC4=CC=CC=C4)NC3=O)C)=CC=C1</smiles> is Thaxtomin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[N+](C)([11CH3])CCO.[Cl-]</smiles> is a quaternary ammonium salt that is the chloride salt of (11)C-choline. An intravenous radioactive diagnostic agent used as a tracer during positron emission tomography scans to help detect sites of recurrent prostate cancer. It has a role as a radioactive tracer, a radioactive imaging agent and a diagnostic agent. It is a chloride salt, a quaternary ammonium salt and an (11)C-modified compound. It contains an (11)C-choline.
The molecule <smiles>CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It is a conjugate base of a resolvin E2.
The molecule <smiles>CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is an alpha-D-galactoside having a methyl substituent at the anomeric position. It is an alpha-D-galactoside, a methyl D-galactoside and a monosaccharide derivative.
The molecule <smiles>CS(=O)CCCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a glucosinolate that is the conjugate base of glucoraphanin. It derives from a butylglucosinolate. It is a conjugate base of a glucoraphanin.
The molecule <smiles>C[C@H](N)C[C@@H](N)C([O-])=O</smiles> is A 2,4-diaminopentanoate that is the conjugate base of (2R,4S)-2,4-diaminopentanoic acid. It is also related to or classified as 2,4-diaminopentanoate .
The molecule <smiles>C1=CC=C(C=C1)/C=C/CCC(=O)CCC2=CC=C(C=C2)O</smiles> is a diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a ketone and a member of phenols.
The molecule <smiles>C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O</smiles> is a member of the class of triazoles, deferasirox is 1,2,4-triazole substituted by a 4-carboxyphenyl group at position 1 and by 2-hydroxyphenyl groups at positions 3 and 5. An orally active iron chelator, it is used to manage chronic iron overload in patients receiving long-term blood transfusions. It has a role as an iron chelator. It is a member of triazoles, a monocarboxylic acid, a member of benzoic acids and a member of phenols. It derives from a 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol.
The molecule <smiles>COC1=CC=C(C=C1)CC(C#N)/C(=C/C2=CC(=C(C=C2)OC)O)/C#N</smiles> is a dinitrile that is butanedinitrile substituted by 3-hydroxy-4-methoxybenzylidene and 4-methoxybenzyl groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is a dinitrile and a member of guaiacols.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@@]3(CCC(=O)OC)COC(=O)C)C(C)(C)O)C)C)[C@@H](C/C=C(/C)\\C(=O)O)OC(=O)C</smiles> is a tricyclic triterpenoid that is 3,4-secolanosta-8,24-diene-3,26-dioic acid 3-methylester substituted by acetoxy groups at positions 19 and 22 and a hydroxy group at position 4. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a HIV protease inhibitor and a fungal metabolite. It is an acetate ester, a tertiary alcohol, a tricyclic triterpenoid, a dicarboxylic acid monoester and a methyl ester. It derives from a hydride of a lanostane.
The molecule <smiles>CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 2-(dimethylamino)propyl group at nitrogen atom and a propanoyl group at position 2. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist, a serotonergic antagonist, a muscarinic antagonist, a histamine antagonist and a sedative. It is a member of phenothiazines, an aromatic ketone and a tertiary amino compound. It derives from a hydride of a 10H-phenothiazine.
The molecule <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC(=C5)O)NC42)[H])CC)[H])[H]</smiles> is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a hydroxy group. It is the primary (and long-lived) metabolite of ibogaine, the psychoactive indole alkaloid found in the African rainforest shrub Tabernanthe iboga. It has the role of psychotropic drug. It has the role of serotonin uptake inhibitor. It has the role of kappa-opioid receptor agonist. It has the role of NMDA receptor antagonist. Its functional parent is ibogaine. It is also related to or classified as organic heteropentacyclic compound, secondary amino compound, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC</smiles> is an icosanoid anion that is the conjugate base of 12-dehydro-leukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as icosanoid anion.
The molecule <smiles>C(NCC(=O)N[C@H](C(NCC(NCC(=O)NCC(NCC(=O)NCC(NCC(=O)NCC(NCC(=O)NCC(NCC=1OC=C(C=2SC=C(C(NCC(NCC(=O)N[C@H](C(NCC(NCC(NCC3=NC(=CS3)C(NCC(NCC4=NC(=CS4)C(=O)N[C@H](C(N[C@H](C(=O)NCC5=NC(=CS5)C=6OC=C(C(=O)NCC(NCC(=O)N[C@H](C(NCC(=O)NCC=7OC=C(N7)C(NCC(=O)NCC8=NC(=CO8)C(NCC(N[C@H](C(=O)N[C@H](C(N[C@H](C(O)=O)[C@H](CC)C)=O)CC9=CNC=N9)CO)=O)=O)=O)=O)CC(N)=O)=O)N6)CC(N)=O)=O)CO)=O)=O)=O)=O)=O)CCC(N)=O)=O)=O)N2)N1)=O)=O)=O)=O)=O)=O)[C@H](CC)C)([C@H](C(C)C)N)=O</smiles> is the current microcin B17, CHEBI:64624 is a precursor, see fig. 2. It has the role of DNA synthesis inhibitor. It is also related to or classified as microcin.
The molecule <smiles>COC1=CC2=C(C=C1C3=COC4=CC(=C(C=C4C3=O)OC)[O-])OCO2</smiles> is a flavonoid oxoanion that is the conjugate base of dalpatein, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a dalpatein.
The molecule <smiles>CC(=O)O[C@H]1C[C@@]([C@@H]2C=C[C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)(C)O</smiles> is a sesquiterpene lactone and an organic heterotricyclic compound that is 2,3,3a,4,5,6,6a,9,9a,9b-decahydroazuleno[4,5-b]furan substituted by an acetoxy group at position 4, hydroxy groups at positions 6 and 9, methyl groups at positions 6 and 9, a methylidene group at position 3 and an oxo group at position 2. It is a guaianolide isolated from Chrysanthemum boreale and has been shown to exhibit cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpene lactone, an organic heterotricyclic compound, an acetate ester, a tertiary alcohol and a gamma-lactone.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z)-3-oxodocosatrienoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA(4-).
The molecule <smiles>CC(C)CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O</smiles> is a phosphosphigolipid that is 15-methylhexadecasphing-4-enine bearing a single phospho substituent at position 1. It derives from a 15-methylhexadecasphing-4-enine. It is a conjugate acid of a 15-methylhexadecasphing-4-enine 1-phosphate(1-).
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC=CC=C2C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.
The molecule <smiles>C1CN(CCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O.C1=CC=C(C=C1)S(=O)(=O)O</smiles> is an organosulfonate salt obtained by combining equimolar amounts of bepotastine and benzenesulfonic acid. A topical, selective and non-sedating histamine (H1) receptor antagonist used for treatment of itching associated with allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains a bepotastine(1+).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O</smiles> is a branched amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-D-Galp.
The molecule <smiles>C1=C[N+](=CC(=C1O)O)C[C@@H](C(=O)O)N</smiles> is a pyridinium ion that is L-alanine in which a methyl hydrogen is replaced by a 3,4-dioxidopyridinium-1-yl group. It is a conjugate acid of a 3-(3,4-dioxidopyridinium-1-yl)-L-alanine(1-) and a 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine zwitterion.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O</smiles> is a D-ribose 5-triphosphate in which the ribose is in the furanose form and has alpha-configuration at the anomeric centre. It is a conjugate acid of an alpha-D-ribose 5-triphosphate(4-).
The molecule <smiles>[Cl-].[H]C(=Cc1n(-c2ccc(CCl)cc2)c2cc(Cl)c(Cl)cc2[n+]1-c1ccc(CCl)cc1)C([H])=C1Oc2ccccc2N1C</smiles> is mitoTracker Green FM. It has the role of fluorochrome. It is also related to or classified as organic chloride salt, cyanine dye.
The molecule <smiles>O1C(C=2C(OC)=CC(O)=C(O)C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> is 5,7,4',5'-Tetrahydroxy-3,2'-dimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
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)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9R,10S)-9-[[benzoyl(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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> is a glycoside that consists of beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a disaccharide derivative. It derives from a lactose.
The molecule <smiles>C=1(C=NC(=CC1)C(F)(F)F)[C@H]([S@](C)(=NC#N)=O)C</smiles> is A [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has R configuration at both the sulfur atom and at the carbon attached to position 3 of the pyridine ring. It is also related to or classified as [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide .
The molecule <smiles>C(C(C(=O)[O-])O)C(=O)C(=O)[O-]</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoglutaric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-hydroxy-2-oxoglutarate(1-).