jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-[(9Z)-octadecenoyloxy]octadecanoate.
SMILES: C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)N)C(=O)O
The molecule is a dipeptide formed from L-histidine and L-proline residues. It has a role as a metabolite. It is a tautomer of a His-Pro zwitterion.
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)O
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of scutellarin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a scutellarin.
SMILES: C[C@@H](CC[C@H](C(C)C)O)CC(=O)[O-]
The molecule is a hydroxy fatty acid anion that is the conjugate base of (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid.
SMILES: C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5C[C@H]6[C@@H]([C@H](O5)C)OC(O6)(C)C
The molecule is a tetracyclic diterpenoid that is a semisynthetic analogue of sordadin. It has a tetracyclic diterpene glycoside structure. It has a role as an antifungal agent and a protein synthesis inhibitor. It is a glycoside, a monosaccharide derivative, a tetracyclic diterpenoid and a semisynthetic derivative. It derives from a sordarin.
SMILES: CC(CCOP(=O)(O)OP(=O)(O)O)(CBr)O
The molecule is an alkyl diphosphate having bromohydrin as the alkyl group. It has a role as a phosphoantigen. It is an alkyl diphosphate and an organobromine compound.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=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 C24:1-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-tetracosenoyl-CoA. It is a C24:1-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (15Z)-tetracosenoyl-CoA.
SMILES: C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3
The molecule is a member of the class of imidazolines that is 2-aminomethyl-2-imidazoline in which the exocyclic amino hydrogens are replaced by benzyl and phenyl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a tertiary amino compound, an aromatic amine and a member of imidazolines.
SMILES: COC(C(Cl)Cl)(F)F
The molecule is an ether in which the two groups attached to the central oxygen atom are methyl and 2,2-dichloro-1,1-difluoroethyl. It has a role as an inhalation anaesthetic, a non-narcotic analgesic, a hepatotoxic agent and a nephrotoxic agent. It is an organofluorine compound, an organochlorine compound and an ether.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O
The molecule is a glycosylgalactose consisting of beta-L-fucopyranose and D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-L-fucose and a D-galactopyranose.
SMILES: C[C@H]1CC[C@]2([C@H]([C@]1(C)CCC(C)(C=C)O)CCC=C2C)C
The molecule is a member of the class of octahydronaphthalenes that is 1,2,3,4,4a,7,8,8a-octahydronaphthalene which is substituted at position 1 by a 3-hydroxy-3-methylpent-1-en-5-yl group and a methyl group, and by further methyl groups at positions 2, 4, and 5 (the 1R,2S,4aS,8aS stereoisomer; the stereochemistry at the tertiary alcohol was not determined). It is a diterpenoid, a member of octahydronaphthalenes and a tertiary allylic alcohol.
SMILES: COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
The molecule is the (S)-enantiomer of coclaurine. It is a conjugate base of a (S)-coclaurinium. It is an enantiomer of a (R)-coclaurine.
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O
The molecule is a quercetin O-glucoside that is quercetin attached to a 6-O-malonyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a quercetin O-glucoside, a malonate ester, a beta-D-glucoside, a monosaccharide derivative and a tetrahydroxyflavone.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=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(1-) in which the N-acyl group and the phosphatidyl acyl groups are specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine.
SMILES: C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\\C)/C(=O)O
The molecule is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-gentiobiose. It is a dicarboxylic acid monoester, a glycoside and a disaccharide derivative. It derives from a crocetin and a gentiobiose. It is a conjugate acid of a beta-D-gentiobiosyl crocetin(1-).
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F
The molecule is a fluorinated steroid, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)[O-]
The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. It is a conjugate base of a quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside.
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)C(=O)C4=C(C3=O)C=CC(=C4)O)O)CO)O)O)O
The molecule is a dihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 4 and 7, a hydroxymethyl group at position 3 and a 6-O-acetyl-beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an acetate ester, a monosaccharide derivative, a beta-D-glucoside and a dihydroxyanthraquinone.
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O
The molecule is a sphingomyelin 33:1 obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a hexadecanoic acid.
SMILES: CSCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC=O
The molecule is a dipeptide that is L-methionyl-L-methionine (Met-Met) in which the nitrogen of the N-terminal amino group has been converted into the corresponding formamide. It has a role as a Mycoplasma genitalium metabolite. It is a dipeptide and a member of formamides. It derives from a Met-Met.
SMILES: C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)N4C=NC=N4
The molecule is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a tricyclohexylstannyl group. It is an organotin acaricide and a member of triazoles.
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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as octadecanoyl. It is a conjugate acid of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(4-).
SMILES: CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C4=C(C=C3O)OC(=O)C=C4OC)C)O
The molecule is a bicoumarin that is 7-hydroxy-4-methoxy-5-methyl-2H-chromen-2-one substituted by a 7-hydroxy-4-methoxy-5-methyl-2-oxo-2H-chromen-6-yl group at position 8. It has a role as an Aspergillus metabolite. It is a conjugate acid of a desertorin A(1-).
SMILES: CC1=C(C(CCC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C
The molecule is a retinoid glucosiduronic acid anion obtained by deprotonation of the carboxy groups of 4-(beta-D-glucopyranuronosyloxy)retinoic acid; major species at pH 7.3. It is a conjugate base of a 4-(beta-D-glucopyranuronosyloxy)retinoic acid.
SMILES: CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)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@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
The molecule is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man5GlcNAc2 branched heptasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
SMILES: C(=C\\N)\\C(=O)O
The molecule is a monocarboxylic acid comprising acrylic acid carrying a 3-amino substituent and having (Z)-stereochemistry. It derives from an acrylic acid. It is a conjugate acid of a (Z)-3-aminoacrylate.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC/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
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA.
SMILES: CC1=CCC(CC1O)C(=C)C
The molecule is a limonene monoterpenoid that is cyclohex-2-en-1-ol substituted by a methyl group at position 2 and a prop-1-en-2-yl group at position 5. It has a role as a volatile oil component and a plant metabolite.
SMILES: C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a cinnamate ester obtained by the formal condensation of the 1-hydroxy group of beta-D-glucopyranose with the carboxy group of trans-caffeic acid. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of catechols and a cinnamate ester. It derives from a trans-caffeic acid.
SMILES: C[C@@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@@]3([C@@H]([C@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C7=CN(C(=O)C=C7)C)C
The molecule is a sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpene alkaloid, a member of methylpyridines, a pyridone, a macrolide, an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid and a pyridine alkaloid. It derives from an evonine.
SMILES: CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[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[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)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)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)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
The molecule is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5CO[C@H]([C@@H]([C@H]5O)O)O)CO)O)CO)O)O)O)CO)OS(=O)(=O)O)O[C@H]6[C@H]([C@@H]([C@H]([C@H](O6)C(=O)O)O)O)O
The molecule is an amino hexasaccharide comprising an iduronic acid residue, an acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue, and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the dermatan sulfate degradation pathway.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=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 octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oleic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of an oleoyl-CoA(4-).
SMILES: C1OC2=C(O1)C(=C3C(=O)C=COC3=C2)O
The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, a member of phenols and an organic heterotricyclic compound.
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(=C(O2)C(=O)O)O)O)O)O
The molecule is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, a member of acetamides, an alpha,beta-unsaturated monocarboxylic acid, an enol, a glucosamine oligosaccharide and a glycosylglucose derivative. It derives from a 4,5-dehydro-D-glucuronic acid and a N-acetyl-alpha-D-glucosamine.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is a glycophytoceramide having an alpha-D-glucosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)NCCCCCCN)O)OP(=O)(O1)O
The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is carrying a 6-aminohexyl substituent. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a primary amino compound and a secondary amino compound. It derives from a 3',5'-cyclic AMP.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
The molecule is a glycosyloxyflavone that is kaempferol substituted by a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a kaempferol.
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)CO)O)O)O)O)O
The molecule is a disaccharide consisting of alpha-L-rhamnose and beta-D-glucose linked via a 1->2 glycosidic bond. It has a role as a metabolite.
SMILES: CC(C)CCCC(C)CCCC(C)CCC(=O)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
The molecule is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopristanic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanoyl-CoA and a 3-oxopristanic acid. It is a conjugate acid of a 3-oxopristanoyl-CoA(4-).
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O
The molecule is a prostaglandins I. It has a role as a mouse metabolite. It is a conjugate acid of a prostaglandin I2(1-).
SMILES: C1=CC=C2C(=C1)C=CC=C2C(=O)[O-]
The molecule is a naphthoate that is the conjugate base of 1-naphthoic acid. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It is a conjugate base of a 1-naphthoic acid.
SMILES: CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C/C=C\\CC=O)O
The molecule is tetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions. It is a conjugate base of a cis-3,4-didehydroadipoyl-CoA semialdehyde.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)C
The molecule is a tripeptide composed of N-acetylleucyl, leucyl and argininal residues joined in sequence. It has a role as a serine protease inhibitor, a bacterial metabolite, a cathepsin B inhibitor, a calpain inhibitor and an EC 3.4.21.4 (trypsin) inhibitor. It is a tripeptide and an aldehyde.
SMILES: CN\\1C2=CC=CC=C2O/C1=C\\C3=CC=[N+](C=C3)CCC[N+](C)(C)C.[I-].[I-]
The molecule is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a Po-Pro-1(2+).
SMILES: CP(=O)(CC[C@@H](C(=O)[O-])[NH3+])[O-].[NH4+]
The molecule is an ammonium salt resulting from the formal reaction of equimolar amounts of glufosinate-P and ammonia. A glutamine synthetase inhibitor, used as a herbicide to control annual weeds and grasses. It has a role as an agrochemical, an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor and a herbicide. It contains a glufosinate-P zwitterion(1-).
SMILES: CC1(C2=C(C=CC(=C2)NC(=O)CI)[N+](=C1/C=C/C=C/C=C/C=C/3\\C(C4=C(N3CCS(=O)(=O)[O-])C=CC5=C4C=C(C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])(C)C)C)C
The molecule is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion.
SMILES: C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3
The molecule is a N-acylpiperidine that is piperidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum. It has a role as a NF-kappaB inhibitor, a plant metabolite, a food component and a human blood serum metabolite. It is a member of benzodioxoles, a N-acylpiperidine, a piperidine alkaloid and a tertiary carboxamide. It derives from an (E,E)-piperic acid.
SMILES: C1C(C2=C(CN1CC3=CC=CC=C3Cl)C=CS2)O
The molecule is a thienopyridine that is ticlopidine which carries a hydroxy group at position 7. It is a metabolite of the antiplatelet drug, ticlopidine. It has a role as a drug metabolite. It is a thienopyridine, a member of monochlorobenzenes, a tertiary amino compound and an organic hydroxy compound. It derives from a ticlopidine.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(C=O)O)CCC4=CC(=O)CC[C@]34C
The molecule is a 20-hydroxy steroid, a 21-oxo steroid, a C21-steroid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from a hydride of a pregnane.
SMILES: C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@H]1O)C
The molecule is an ergot alkaloid produced by the fungus Aspergillus fumigatus that consists of ergoline substituted by two methyl groups at the 6 and 8beta positions, and by a hydroxy group at the 9beta position. It has a role as a metabolite. It is a conjugate base of a fumigaclavine B(1+). It derives from a hydride of an ergoline.
SMILES: C1=CC(=C(C=C1/C=C/C2=CC(=CC(=O)O2)O)O)O
The molecule is fungal metabolite first found in basidiomycete Inonotus hispidus (formerly Polyporus hispidus). It has a role as an antioxidant and a fungal metabolite. It is a member of phenols and a member of 2-pyranones.
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-lysine. It derives from a L-isoleucine and a L-lysine.
SMILES: CCN(CC)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C(N=C3C=C2)C)N)C
The molecule is an aminopyrimidine that is 6-methylpyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 5-(diethylamino)pentan-2-yl and 4-amino-2-methylquinolin-6-yl groups respectively. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, a muscarinic antagonist and an apoptosis inducer. It is an aminoquinoline, an aminopyrimidine, a primary amino compound, a secondary amino compound and a tertiary amino compound.
SMILES: CN1C=C(C=N1)C2=NN3C(=NN=C3SC4=CC5=C(C=C4)N=CC=C5)C=C2
The molecule is a member of the class of triazolopyridazines that is 6-(1-methylpyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine-3-thiol in which the thiol hydrogen is replaced by a quinolin-6-yl group. It has a role as a c-Met tyrosine kinase inhibitor and a nephrotoxic agent. It is a member of quinolines, a triazolopyridazine, a member of pyrazoles, a biaryl and an aryl sulfide.
SMILES: [O-]Cl
The molecule is a chlorine oxoanion, a chlorine oxide and a monovalent inorganic anion. It is a conjugate base of a hypochlorous acid.
SMILES: CC1=C(OC(=O)C(=C1OC)OC)CCCCCCCCCCS(=O)C
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfinyl)decyl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and a sulfoxide.
SMILES: [SiH4]
The molecule is the simplest silane, consisting of a single silicon atom carrying four hydrogens. It is a member of silanes and a mononuclear parent hydride.
SMILES: C(CCCCCC(=O)[O-])CCCCC(CCCCCCO)O
The molecule is a hydroxy fatty acid anion that is the conjugate base of 12,18-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 12,18-dihydroxyoctadecanoic acid.
SMILES: C(C(C(=O)O)N)C(=O)N
The molecule is an alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group. It has a role as a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid, a dicarboxylic acid monoamide and a polar amino acid. It contains a 2-amino-2-oxoethyl group. It is a conjugate base of an asparaginium. It is a conjugate acid of an asparaginate.