jablonkagroup/chebi_20 huggingface dataset:
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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(=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)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O
The molecule is an amino oligosaccharide that is a tetradecasaccharide derivative in which two N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
SMILES: CC(C)CC(C(=O)NC/C=C/C=C\\C=C\\C(=C\\C=C/C=C(/C)\\C(CC(=O)N/C(=C\\C=C\\C=C\\C(C)C(=O)O)/C)O)\\C)O
The molecule is a polyene antibiotic obtained from Bacillus subtilis 168 that is active against a broad spectrum of bacteria. It is notoriously unstable. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is an enamine, a secondary alcohol, a polyketide, a polyene antibiotic and a monocarboxylic acid amide.
SMILES: CC1=CC=CC=C1N2CCN(CC2)CCC3=NN=C4N3CCCC4
The molecule is a N-arylpiperazine, a N-alkylpiperazine and a member of pyridines. It has a role as an alpha-adrenergic antagonist, a miotic, an ophthalmology drug and an antipsychotic agent.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC(=C(C=C2)Cl)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is a glycophytoceramide having a 4-O-[3-(3,4-dichlorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
SMILES: C[C@@H](C(=O)[O-])N
The molecule is the L-enantiomer of alaninate. It has a role as a fundamental metabolite. It is an alaninate and a L-alpha-amino acid anion. It is a conjugate base of a L-alanine. It is an enantiomer of a D-alaninate.
SMILES: CCOC1[C@H]2C[C@H]3[C@@]4(C1C(=O)C5=C(O4)C(=C6C(=C5O)C7=C(C=CC(=C7)C)C(O6)(C)C)C(C)(C)C=C)[C@@](C2=O)(OC3(C)C)C/C=C(\\C)/C(=O)O
The molecule is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound and an oxo monocarboxylic acid.
SMILES: CC/C(=C(\\C)/C(C)C=O)/C
The molecule is a hexenal that is (3E)-hex-3-enal substituted by methyl groups at positions 2, 3 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6CO)N7C=CC(=NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)O
The molecule is a phosphorothioate oligonucleotide consisting of six deoxyguanosine, seven deoxycytidine, four deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence C-G-G-C-T-C-C-A-T-G-T-A-C-A-G-C-A-T-G-C-G. It has a role as an antigen and an antisense oligonucleotide.
SMILES: C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
The molecule is a diterpene glycoside that is rubusoside in which the hydroxy group at position 2 of the allylic beta-D-glucoside has been converted to the corresponding beta-D-glucoside. It is a natural herbal sweetener that is 250-300 times sweeter than sucrose (though with a bitter aftertaste), extracted from the Stevia rebaudiana plant native to South America. It has a role as a sweetening agent, an antioxidant, an antineoplastic agent, a hypoglycemic agent, an anti-inflammatory agent and a plant metabolite. It is a diterpene glycoside, an ent-kaurane diterpenoid, a beta-D-glucoside, a tetracyclic diterpenoid and a bridged compound. It derives from a steviol and a rubusoside.
SMILES: C[C@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\\C)/CC4=CC(=CO4)C
The molecule is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis and Ferula ferulioides, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a sesquiterpenoid, an aromatic ether and a member of furans.
SMILES: CC(=O)NCCCCN=C(N)N
The molecule is a member of the class of guanidines that is agmatine acetylated at the N4-position. It is an acetamide and a member of guanidines. It derives from an agmatine.
SMILES: C(CCCCC(=O)O)CCCC(=O)CCCCCCO
The molecule is an omega-hydroxy-long-chain fatty acid that is hexadecanoic acid substituted by an oxo group at position 10 and by a hydroxy group at position 16. It has a role as a plant metabolite. It is an oxo fatty acid and an omega-hydroxy-long-chain fatty acid.
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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O
The molecule is a branched amino decasaccharide comprised of a linear trisaccharide chain of a beta-D-glucose residue and two N-acetyl-beta-D-glucosamine residues, all connected by beta-linkages, to the mannose residue of which are (1->3)- and (1->6)-linked two trisaccharide branches each comprised of a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue and an alpha-D-mannose residue, these connected sequentially by (1->3) and (1->2) linkages, together with an alpha-L-fucose residue (1->6)-linked to the reducing-end Nacetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.
SMILES: C[C@@H](C=O)O
The molecule is a lactaldehyde. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite.
SMILES: C1=CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3[O-])C(=O)C5=C(C4=O)C=C(C=C5O)O
The molecule is a phenolate anion obtained by deprotonation of the 8-hydroxy group of versicolorin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a versicolorin A.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
The molecule is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as icosanoyl (arachidoyl). It derives from an icosanoic acid. It is a conjugate acid of a 1-icosanoyl-sn-glycero-3-phosphate(2-).
SMILES: CC[NH2+][C@@H](C)CC1=CC(=CC=C1)C(F)(F)F.[Cl-]
The molecule is the hydrochloride salt of (S)-fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike the racemate it does not possess catecholamine agonist activity. It was formerly given by mouth in the treatment of obesity, but, like the racemate, was withdrawn wolrdwide following reports of valvular heart defects. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It contains a (S)-fenfluramine.
SMILES: CCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O
The molecule is an N-acylserotonin obtained by formal condensation of the carboxy group of butyric acid with the primary amino group of serotonin. It derives from a butyric acid.
SMILES: CC1=C(C(=O)C2=C(C1=O)OC3=C(CC2)C=C(C=C3)O)OC
The molecule is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine-1,4-dione substituted by a hydroxy, a methoxy and a methyl group at positions 8, 2 and 3 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. It has a role as a metabolite, an anti-inflammatory agent, an antifungal agent, an antimalarial, an antimycobacterial drug and a cyclooxygenase 2 inhibitor. It is an aromatic ether, a dibenzooxepine, a member of phenols and a member of p-quinones.
SMILES: C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
The molecule is a 1-ribosyltriazole that is the 1-ribofuranosyl derivative of 1,2,4-triazole-3-carboxamide. A synthetic guanosine analogue, it is an inhibitor of HCV polymerase and possesses a broad spectrum of activity against DNA and RNA viruses. It has a role as an antimetabolite, an antiviral agent, an antiinfective agent, an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an anticoronaviral agent. It is a 1-ribosyltriazole, an aromatic amide and a monocarboxylic acid amide.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@H]([C@@H]([C@H](O6)CO)O)O)CO)O)O)O)O
The molecule is a branched hexasaccharide comprising six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5) (with alpha-configuration at the reducing end), with alpha-arabinosyl-(1->2)-alpha-arabinosyl disaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. Branched hexasaccharide from the cell wall of Mycobacterium tuberculosis. It has a role as an epitope.
SMILES: C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C
The molecule is a labdane diterpenoid that is labd-14-ene substituted by hydroxy groups at positions 8 and 13. It has been isolated from Salvia sclarea. It has a role as an antimicrobial agent, an apoptosis inducer, a fragrance, an antifungal agent and a plant metabolite.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O
The molecule is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide, a Cer(d43:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 14-methylhexadecasphingosine and a hexacosanoic acid.
SMILES: C1C=C[C@H]2[C@@H]1C(NC3=C2C=C(C=C3F)F)C4=CN=CC=C4
The molecule is a diastereoisomeric mixture comprising racemic cis- and racemic trans-goglioside A in a 10:1 ratio. It is a potent and rapidly reversible GBF1 (Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor 1) inhibitor. The (3aS,4R,9bR) isomer is the most active (see Bioorg. Med. Chem. Lett., 2012, 22, 5177-5181). It has a role as a cis-Golgi ArfGEF GBF inhibitor. It contains a cis-golgicide A and a trans-golgicide A.
SMILES: C1CC(=O)N[C@@H]1C(=O)NC2=CC3=CC=CC=C3C=C2
The molecule is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of 5-oxo-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-proline derivative and an amino acid amide.
SMILES: CCOP(=S)(O)OCC
The molecule is an organic thiophosphate that is the diethyl ester of phosphorothioic O,O,O-acid. It has a role as a human xenobiotic metabolite and a mouse metabolite.
SMILES: CNC1=CC=C(C=C1)/C=C/C2=CN=C(C=C2)OCCOCCOCC[18F]
The molecule is an aromatic ether consisting of a pyridine ring substituted at position 2 by a 2-{2-[2-((18)F)fluoroethoxy]ethoxy}ethoxy group and at position 5 and a 2-(4-methylaminophenyl)vinyl group. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is an organofluorine compound, a member of pyridines, an aromatic ether, a (18)F radiopharmaceutical and a substituted aniline.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N
The molecule is an organophosphate oxoanion arising from global deprotonation of the pentaphosphate OH groups of P(1),P(5)-bis(5'-adenosyl) pentaphosphate. It is a conjugate base of a P(1),P(5)-bis(5'-adenosyl) pentaphosphate.
SMILES: CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CCC[NH3+])[C@@H](C)O)[C@@H](CC(=O)N)O)O)[C@@H](C)O)[C@@H](C)O)O)C(C)C)CC4=CC=C(C=C4)O)C)[C@@H](C)O
The molecule is an organic cation obtained by the protonation of the amino group of FR901469. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a FR901469.
SMILES: CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
The molecule is a member of the class of substituted anilines that is N-(pentan-3-yl)aniline bearing two additional nitro substituents at positions 2 and 6 as well as two methyl substituents at positions 3 and 4. A herbicide used to control most annual grasses and many annual broad-leaved weeds. It has a role as a herbicide, an environmental contaminant and an agrochemical. It is a substituted aniline, a secondary amino compound and a C-nitro compound.
SMILES: CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=CC=C4)O)O
The molecule is a chromenol that is 2,2-dimethyl-2H-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from Mallotus philippensis. It has a role as an antineoplastic agent, an apoptosis inducer, a metabolite, a K-ATP channel agonist, an antihypertensive agent and an anti-allergic agent. It is an enone, a chromenol, a benzenetriol, a methyl ketone and an aromatic ketone.
SMILES: COC(=O)C(CC(=O)[O-])C1=CC=CC=C1
The molecule is a monocarboxylic acid anion that is the conjugate base of 4-methoxy-4-oxo-3-phenylbutanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 4-methoxy-4-oxo-3-phenylbutanoic acid.
SMILES: CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)OC)O)O
The molecule is the carbohydrate acid ester that is the methyl ester of N-acetylneuraminic acid. It derives from a N-acetylneuraminic acid.
SMILES: C[C@@]1(CC[C@H]2[C@@]3([C@@]1([C@@H]4[C@@H](O4)C(C5=C3C6=C(C2(C)C)C=CC=C6N5)(C)C)[N+]#[C-])O)C=C
The molecule is an ambiguine that consists of a 5,5,7,10,10-pentamethyl-4,5,5a,6a,6b,7,8,9,9a,10-decahydro-10dH-6-oxa-4-azacyclopropa[6,7]cyclohepta[1,2,3,4-mno]aceanthrylen-10d-ol skeleton with an ethenyl substituent at position 7 and an isocyano group at position 6b (the 5aS,6aR,6bR,7R,9aR,10dR stereoisomer). An antimicrobial agent isolated from the cyanobacterium strain Fischerella. It has a role as an antibacterial agent, an antifungal agent and a bacterial metabolite. It is an isocyanide, an epoxide, an organic heterohexacyclic compound, a tertiary alcohol and an ambiguine.
SMILES: CCCCCC1=CC=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O
The molecule is an amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 4-pentylcinnamoyl group. It is a transient receptor potential (TRP) channel blocker and phospholipase A2 (PLA2) inhibitor. It has a role as an EC 3.1.1.4 (phospholipase A2) inhibitor and a TRP channel blocker. It is an amidobenzoic acid, a member of cinnamamides and a secondary carboxamide.
SMILES: C[C@H]1CC[C@@H]2[C@H]1C(=O)OC=C2C
The molecule is a cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aR,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It has a role as a plant metabolite. It is a cyclopentapyran and an iridoid monoterpenoid.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O
The molecule is a steroid glucuronide anion that is the conjugate base of 2-hydroxyestrone 2-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 2-hydroxyestrone 2-O-(beta-D-glucuronide).
SMILES: CC(=O)NCCCC(=O)O
The molecule is an N-acyl-gamma-aminobutyric acid resulting from the monoacetylation of the nitrogen of GABA. It has a role as a metabolite. It is a N-acyl-gamma-aminobutyric acid and a member of acetamides. It is a conjugate acid of a 4-acetamidobutanoate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)CO)O)O
The molecule is an amino decasaccharide consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked N-acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is a glucosamine oligosaccharide and an amino decasaccharide.
SMILES: COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O
The molecule is the monocarboxylic acid anion that is the conjugate base of wogonin 7-O-beta-D-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a wogonin 7-O-beta-D-glucuronide.
SMILES: C(CSP(=O)([O-])[O-])[NH3+]
The molecule is an organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group. It is a conjugate base of a cysteamine S-phosphate.
SMILES: C[C@H]1[C@@H]([C@@H](C[C@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(C=CC(=C6)[C@H](C(=O)N3)NC(=O)[C@H]7C8=CC(=C(C(=C8)OC9=CC=C2C=C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)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](CO1)O)O)O)OC1=CC=C(C=C1)[C@H]([C@@H]1C(=O)N[C@@H](C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N1)N)O)C)O)C(=O)N7)O)O)C(=O)OC)N)O
The molecule is a heterodetic cyclic peptide that is produced by species of Amycolatopsis and Nocardia. It has a role as an antibacterial drug, a platelet-activating factor receptor agonist, a bacterial metabolite and an antimicrobial agent. It is a tetrasaccharide derivative, a macrocycle, a heterodetic cyclic peptide and a glycopeptide.
SMILES: C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@H]7[C@@]6(CCC(=O)C7)C)C
The molecule is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholan-24-oic acid. It derives from a 3-oxo-5beta-cholanic acid. It is a conjugate acid of a 3-oxocholan-24-oyl-CoA(4-).
SMILES: C1=CC(=C(C=C1CCO[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)O
The molecule is a disaccharide derivative that consists of hydroxytyrosol in which the alcoholic hydroxy group is glycosylated with a 3-O-beta-D-glucopyranosyl-D-glucopyranosyl residue. Isolated from Picrorhiza scrophulariiflora, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of catechols and a disaccharide derivative. It derives from a hydroxytyrosol.
SMILES: CCCCCCCC/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)[O-]
The molecule is an icosanoid anion that is the conjugate base of (6E,8Z,11Z)-5-oxoicosatrienoic acid (5-oxo-ETrE), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6E,8Z,11Z)-5-oxoicosatrienoic acid.
SMILES: CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)O
The molecule is a leukotriene that is the (5S,6S)-epoxy derivative of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid. It has a role as a mouse metabolite. It is a leukotriene, an oxylipin, an epoxy fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene A4(1-).
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O)CO)CO)O)CO)O)O)O
The molecule is a branched heptasaccharide derivative consisting of the tetrasaccharide derivative beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 4-position. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and a heptasaccharide derivative.
SMILES: CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl. It derives from an oleic acid and a hexadecanoic acid. It is a conjugate acid of a N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N
The molecule is a dipeptide composed of L-leucine and L-cysteine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-cysteine.