jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC
The molecule is a diterpene alkaloid with formula C35H49NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite and a xenobiotic. It is an acetate ester, an aromatic ether, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound and a tertiary alcohol. It derives from a hydride of an aconitane.
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC(C)(C)C
The molecule is a tetrapeptide comprising N-(tert-butoxycarbonyl)-6-diazo-5-oxo-L-norleucyl, L-glutaminyl, L-isoleucyl and methyl L-valinate residues coupled in sequence. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is a tetrapeptide, a diazo compound, a methyl ester and a carbamate ester.
SMILES: [Zn+2]
The molecule is a divalent metal cation, a zinc cation and a monoatomic dication. It has a role as a human metabolite and a cofactor.
SMILES: [C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O
The molecule is a myo-inositol tetrakisphosphate having the phosphate groups placed at the 1-, 3-, 4- and 6-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a myo-inositol 1,3,4,6-tetrakisphosphate(8-).
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O
The molecule is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2S,3R stereoisomer). An epimer of cleomiscosin A, it is isolated from the aerial parts of Rhododendron collettianum and exhibits inhibitory activity towards the enzyme tyrosinase. It has a role as a metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of phenols, an aromatic ether, an organic heterotricyclic compound, a delta-lactone and a primary alcohol.
SMILES: C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
The molecule is a pteroic acid. It derives from a 2-aminopteridin-4-ol. It is a conjugate base of a 2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium. It is a conjugate acid of a 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate. It is a tautomer of a 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid and a 4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid.
SMILES: C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of phenazine-1-carboxylic acid; major species at pH 7.3. It is a conjugate base of a phenazine-1-carboxylic acid.
SMILES: CCN1C(=C(C=N1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C)O[C@@H](C)OC(=O)OC
The molecule is a 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has R-configuration. It has a role as a proherbicide. It is an enantiomer of a (S)-tolpyralate.
SMILES: C[C@@H]([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]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O)CO)O)CO)O)O)CO)O)O)O)O)O)O
The molecule is a linear tetrasaccharide that consists of a 6-C-methyl-D-mannosyl residue at the non-reducing end and three D-mannosyl resides joined by sequential alpha-(1->2)-, alpha-(1->2)- and alpha-(1->3)-linkages. It is a deoxy oligosaccharide and a tetrasaccharide.
SMILES: C1=CC(=C(N=C1)C(=O)O)C(=O)O
The molecule is a pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan. It has a role as a NMDA receptor agonist, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a quinolinate(1-) and a quinolinate.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)C
The molecule is a polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-2; an additional methoxy group is also present at C-6. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)OP(=O)(O)O
The molecule is a non-proteinogenic alpha-amino acid that is tyrosine phosphorylated at the phenolic hydroxy group. It is an O-phosphoamino acid, a tyrosine derivative, a non-proteinogenic alpha-amino acid and an aromatic amino acid. It is a conjugate acid of an O(4)-phosphonatotyrosine(2-).
SMILES: CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.Br
The molecule is a hydrobromide that is obtained by reaction of scopolamine with hydrogen bromide. It has a role as a muscarinic antagonist. It contains a scopolamine(1+).
SMILES: COC1=CC=C(C=C1)OC2=C(C(=CC=C2)F)C#N
The molecule is an aromatic ether that is diphenyl ether substituted by a cyano group, fluoro group and a methoxy group at positions 1,2 and 4, respectively. It is an aromatic ether, a member of monofluorobenzenes and a nitrile. It derives from a diphenyl ether.
SMILES: COC1=NSN=C1NS(=O)(=O)C2=CC=C(C=C2)N
The molecule is a sulfonamide obtained by formal condensation of the sulfo group of 4-aminobenzenesulfonic acid with the amino group of 4-methoxy-1,2,5-thiadiazol-3-amine. It is a sulfonamide antibiotic, a member of thiadiazoles, an aromatic ether and a substituted aniline. It derives from a hydride of a 1,2,5-thiadiazole.
SMILES: C([C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)NC1=C(C(=O)NC(=N1)N)N
The molecule is the dianion resulting from the removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate. It is an organophosphate oxoanion, an aminopyrimidine, a pyrimidone, a N-glycosyl compound and a ribitol phosphate. It is a conjugate base of a 2,5-diamino-6-(5-phosphono)ribitylamino-4(3H)-pyrimidinone.
SMILES: CC[C@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)O)O
The molecule is a polyunsaturated fatty acid consisting of (7E,9E,11Z,14Z,16E)-icosapentaenoic acid carrying additional (18R)-hydroxy and (5S,6S)-epoxy groups. It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is an epoxy fatty acid, an icosanoid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate.
SMILES: CC1(CC(=O)C2=C(O1)C=CC3=C2NC(=O)[C@]34C[C@]5(C[NH+]6CCC[C@H]6C[C@@H]5C4(C)C)[N+](=O)[O-])C
The molecule is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid.
SMILES: CSC1=CC=C(C=C1)C2=CC3=C(S2)C(=NC=N3)SCC(=O)O
The molecule is a thienopyrimidine that is thieno[3,2-d]pyrimidine which is substituted by a (carboxymethyl)sulfanediyl group at position 4 and by a 4-(methylsulfanyl)phenyl group at position 6. It is a STK17B kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a thienopyrimidine, an aryl sulfide, a monocarboxylic acid and a sulfur-containing carboxylic acid.
SMILES: C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
The molecule is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
SMILES: C/C=C(\\C)/C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@]23CO3)OC(=O)C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O
The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. It derives from a N-tetradecanoylsphinganine.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](CO)O
The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is a conjugate base of a N-icosanoyl-sn-glycero-3-phosphoethanolamine.
SMILES: CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C
The molecule is a diisocyanate in which the two isocyanate groups are linked by an isophorone substituent. It derives from an isophorone.
SMILES: C1=CC=C2C(=C1)C=C3C=CC=CC3=N2
The molecule is a polycyclic heteroarene that is anthracene in which one of the central CH groups is replaced by a nitrogen atom. It has a role as a genotoxin. It is a mancude organic heterotricyclic parent, a polycyclic heteroarene and a member of acridines.
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)O)C(=O)O
The molecule is an N-acyl-L-aspartic acid in which the acyl group is specified as indole-3-acetyl. It has a role as a plant metabolite. It is an indole-L-aspartic acid conjugate, an indoleacetic acid amide conjugate and a N-acyl-L-aspartic acid. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indole-3-acetyl)-L-aspartate(2-).
SMILES: CC(C)C1CCC(CC1)(C)OO
The molecule is a peroxol (hydroperoxide) that is the 1-hydroperoxy derivative of p-menthane. It has a role as a hapten and an allergen. It derives from a hydride of a p-menthane.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)C
The molecule is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and lauroyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a dodecanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and a hexadecanoic acid.
SMILES: CCCCCCCCCCCCCCC(C(=O)O)Br
The molecule is a bromo fatty acid that is hexadecanoic (palmitic) acid carrying a single bromo substituent at position 2. It has a role as a fatty acid oxidation inhibitor. It is a bromo fatty acid, a straight-chain fatty acid, a long-chain fatty acid and a 2-bromocarboxylic acid. It derives from a hexadecanoic acid.
SMILES: C1=CC(=CC=C1C2=COC3=C(C(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
The molecule is a C-glycosyl compound and a hydroxyisoflavone. It has a role as a plant metabolite. It derives from an isoflavone.
SMILES: CC(=CCC/C(=C/COP(=O)(O)O)/C)C
The molecule is a polyprenol phosphate that is geraniol in which the hydroxyl hydrogen is replaced by a phospho group. It has a role as a human metabolite. It derives from a geraniol. It is a conjugate acid of a geranyl phosphate(2-).
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol where both acyl groups are specified as octadecanoyl. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 36:0. It derives from an octadecanoic acid.
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]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)COS(=O)(=O)O)O)NC(=O)C)COS(=O)(=O)O)O)O)O)O)O
The molecule is a linear amino trisaccharide comprising alpha-L-fucose, 6-O-sulfo-beta-D-galactose and N-acetyl-6-O-sulfo-beta-D-glucosamine residues linked sequentially (1->2) and (1->3). It is an amino trisaccharide, an oligosaccharide sulfate and a glucosamine oligosaccharide.
SMILES: C1CSSC1CCCCC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
The molecule is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase and a lipoyl group attached to one of the phosphate OH groups. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate, a member of dithiolanes and an acyclic mixed acid anhydride. It derives from an adenosine 5'-monophosphate, a lipoic acid and an octanoic acid. It is a conjugate acid of a lipoyl-AMP(1-).
SMILES: C1CC[NH2+][C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
The molecule is an organic cation obtained by protonation of the secondary amino group of cobimetinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cobimetinib.
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)CO)N)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo N-acetyl group has been deacetylated. It derives from a ganglioside GM2 (18:0).
SMILES: CC1C(C(CC(O1)OC2C(C(C(C3=CC4=C(C(=C23)O)C(=O)C5=C(C=CC(=C5C4=O)OC)O)O)(C)O)OC)(C)N(C)C)O
The molecule is an anthracycline antibiotic isolated from the culture broth of Nocardia sp. MJ896-43F17. It exhibits significant antimycobacterial activity against several drug-resistant Mycobacterium smegmatis strains. It has a role as an antimycobacterial drug. It is an anthracycline antibiotic, an aminoglycoside, a deoxy hexoside, an aromatic ether and a tertiary amino compound.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)OC[C@@H]6[C@@H]([C@@H]([C@H]([C@H](O6)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)CO)CO)O)CO)O)O)O)O
The molecule is a branched amino heptasaccharide comprising a linear hexasaccharide chain of alpha-N-acetylneuraminyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->4), (1->3), (1->4), (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. It is an amino heptasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
The molecule is an amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues in (alpha-1->4) linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-galactose.
SMILES: C(CC(=O)OC[C@@H](C(=O)O)N)C(=O)O
The molecule is a dicarboxylic acid monoester obtained by formal condensation of one of the carboxy groups of succinic acid with the side-chain hydroxy group of L-serine. It is an intermediate in the biosynthesis of the amino acid cysteine in fungi and bacteria. It has a role as an EC 2.5.1.48 (cystathionine gamma-synthase) inhibitor. It is a L-serine derivative, an amino dicarboxylic acid and a hemisuccinate. It is a conjugate acid of an O-succinyl-L-serinate(1-).
SMILES: [Na+]
The molecule is a monoatomic monocation obtained from sodium. It has a role as a human metabolite and a cofactor. It is an alkali metal cation, an elemental sodium, a monovalent inorganic cation and a monoatomic monocation.
SMILES: CC1=C(C=C(OC1=O)/C=C/C(=C/C(=C/C2=CC=CC=C2)/C)/C)OC
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4,a methyl group at position 3 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.
SMILES: C1=CC=C(C(=C1)CN2C(=CC(=N2)C3=NC=C(C(=N3)NCC(C(F)(F)F)(C(F)(F)F)O)F)C4=NOC=C4)F
The molecule is a member of the class of pyrazoles that is 5-fluoro-2-(1H-pyrazol-3-yl)pyrimidine which is substituted by a 2-fluorobenzyl group at position 1, 1,2-oxazol-3-yl group at position 5, and by a [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]nitrilo group at position 4. It is a soluble guanylate cyclase stimulator under clinical development for the treatment of heart failure with preserved ejection fraction. It has a role as a soluble guanylate cyclase activator, an anti-inflammatory agent, a vasodilator agent and an antihypertensive agent. It is a member of isoxazoles, a member of pyrazoles, an organofluorine compound, an aminopyrimidine, a tertiary alcohol, a secondary amino compound and a member of monofluorobenzenes.
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)C2=CC(=CC=C2)C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C
The molecule is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 3-(trifluoromethyl)benzoyl 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 polypeptide and a lipopeptide.
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[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC([C@H](C7)OC(=O)/C(=C/CC[C@@](C)(C=C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O)/C)O)O)/C)O)O)/C)(C)C)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](CO1)O)O)O)O)O)O)C)C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O
The molecule is a triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has a role as an antineoplastic agent and a plant metabolite. It is an enoate ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O
The molecule is a D-ribonucleotide having nicotinic acid as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a nicotinate D-ribonucleotide(2-).
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a phosphatidylserine 38:5 that is the conjugate base of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a phosphatidylserine 38:5(1-) and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine.
SMILES: [15OH2]
The molecule is the radioactive isotope of oxygen with relative atomic mass 15.003065. The longest-lived oxygen radionuclide with half-life of 122.2 s.
SMILES: CC/C=C\\C[C@H](/C=C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)C/C=C\\CCC(=O)O)O
The molecule is a hydroxydocosahexaenoic acid that is (4Z,9E,11E,13Z,15E,19Z)-docosa-4,9,11,13,15,19-hexaenoic acid carrying an epoxy group at position 7S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid, and serves as a precursor to D-resolvins. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It is a N-acylsphinganine-1-phosphocholine and a sphingomyelin 42:0. It derives from a tetracosanoic acid.
SMILES: CC(=CCC/C(=C\\C(=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)/CC(=O)[O-])C
The molecule is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA. It is a conjugate base of a 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA.
SMILES: C1CNC[C@@H]1N2CC/C(=C\\C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\\O)/C5=NSC(=N5)N)SC3)C(=O)O)/C2=O
The molecule is a fifth-generation cephalosporin antibiotic having (E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of hospital-acquired pneumonia (HAP, excluding ventilator-associated pneumonia, VAP) and community-acquired pneumonia (CAP). It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.
SMILES: CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I
The molecule is a dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration. It has a role as a radioopaque medium, a nephrotoxic agent, a xenobiotic and an environmental contaminant. It is an organoiodine compound and a dicarboxylic acid diamide. It derives from an isophthalamide and a glycerol.
SMILES: COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N
The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an organic cation and a xanthene dye.
SMILES: CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3.C(C(C(=O)O)O)C(=O)O
The molecule is the malate salt of almotriptan. It has a role as a vasoconstrictor agent, a serotonergic agonist and a non-steroidal anti-inflammatory drug. It contains an almotriptan.
SMILES: C[C@]1(CC[C@@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)[O-])C)C1)C=C
The molecule is a monocarboxylic acid anion resulting from the deprotonation of 9beta-pimara-7,15-dien-19-oic acid; the major species at pH 7.3 It is a conjugate base of a 9beta-pimara-7,15-dien-19-oic acid.
SMILES: C[C@H](C(=O)C1=CC=CC=C1)[NH2+]C
The molecule is an ammonium ion derivative that is the conjugate acid of (R)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of a (R)-methcathinone. It is an enantiomer of a (S)-methcathinone(1+).
SMILES: CCCCC/C=C\\CC1C(O1)CCCCCCCC(=O)O
The molecule is an EpOME obtained by formal epoxidation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of a 9(10)-EpOME(1-).
SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35
The molecule is an azabicycloalkane that is the 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl ether of tropine. It has a role as a parasympatholytic, a H1-receptor antagonist and a muscarinic antagonist. It is an azabicycloalkane and an ether. It derives from a tropine.
SMILES: CCCCCC/C=C\\CCCCCCCCC[C@H](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)O
The molecule is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z)-3-hydroxyicosenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,13Z)-3-hydroxyicosenoyl-CoA.
SMILES: C1=CC=C(C=C1)[N+](=O)[O-]
The molecule is a nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline. It is a member of nitrobenzenes and a nitroarene.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N
The molecule is a purine ribonucleoside 5'-tetraphosphate compound having 5'-guanosyl residues at the P(1)- and P(4)-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-tetraphosphate. It is a conjugate acid of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate(4-).