jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1CC(=O)C(C1CC(=O)[O-])C/C=C\\CCO
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion.
SMILES: CC(=C1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C)C
The molecule is a sesquiterpene that is cyclohexane substituted at positions 1, 1, 2, and 4 by methyl, vinyl, isopropenyl and isopropylidene groups, respectively (the S,S stereoisomer). It has a role as a plant metabolite and a volatile oil component. It is a sesquiterpene, a monocyclic hydrocarbon and an olefinic compound.
SMILES: C/C=C(\\C)/C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)C)COC(=O)C
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: C/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)/C(=O)O
The molecule is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the least hindered carboxy group of mesaconic acid. It derives from a mesaconic acid. It is a conjugate acid of a 3-methylfumaryl-CoA(5-).
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)O)O
The molecule is a synthetic RNA fragment comprised of one uridine, one cytidine, four adenosine and four guanosine residues connected by 3'->5' phosphodiester linkages in the sequence U-G-G-G-A-A-G-A-C-A.
SMILES: CC1=C(C(=CC=C1)N=C=O)C
The molecule is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 3. It has a role as a hapten.
SMILES: C1=CC=C2C=NN=CC2=C1
The molecule is an azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines. It is a mancude organic heterobicyclic parent, a member of phthalazines, an azaarene and an ortho-fused heteroarene.
SMILES: CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C=O
The molecule is a beta-D-glucoside of beta-cyclocitral; the precursor of safranal. It is the compound most responsible for the bitter taste of saffron. It derives from a beta-cyclocitral.
SMILES: [B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C)C)(F)F
The molecule is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
SMILES: C(C(=O)O)N=C(N)NP(=O)(O)O
The molecule is a guanidinoacetate having a phospho group attached to the primary amino part of the guanidine moiety. It is a phosphoramide and a member of guanidinoacetic acids. It is a conjugate acid of a phosphonatoguanidiniumylacetate(2-).
SMILES: C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)F
The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and 4-fluorophenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine to treat pain and inflammation in dogs with degenerative joint disease. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a sulfonamide, an organofluorine compound and a member of pyrazoles.
SMILES: C1COCCN1P(=O)(N2CCOCC2)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
The molecule is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)[O-])O)O
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#17, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#17.
SMILES: CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=N)N(C2=O)C)O)O)O)C(=O)O)N)O
The molecule is a member of the class of desferrialbomycins that is desferrialbomycin delta1 in which the oxo group at position 4 of the pyrimidone moiety is replaced by an imino group. The iron(III) complex of desferrialbomycin epsilon is the antibiotic albomycin epsilon. It is a conjugate acid of a desferrialbomycin epsilon(3-).
SMILES: C1C2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)[O-])C(=O)[O-]
The molecule is an ionic macromolecule consisting of (6R)-5,10-methylenetetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methylenetetrahydrofolate(2-).
SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
The molecule is an organosulfonate oxoanion that is the conjugate base of taurodeoxycholic acid. It has a role as a human metabolite. It is a conjugate base of a taurodeoxycholic acid.
SMILES: C(CC(=O)O)C(C=O)C(=O)O
The molecule is the 2-formyl derivative of glutaric acid. It is a dicarboxylic acid and an aldehyde. It derives from a glutaric acid. It is a conjugate acid of a 2-formylglutarate(2-).
SMILES: C([C@@H]1[C@H]([C@@H]2[C@H](O1)OP(=O)(O2)[O-])O)OP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion obtained by deprotonation of the phsophate OH groups of alpha-D-ribose 1,2-cyclic phosphate 5-phosphate; major species at pH 7.3. It is a conjugate base of a 5-phospho-alpha-D-ribose cyclic-1,2-phosphate.
SMILES: CC(=CCC1(C(=C(C(=C(C1=O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C)O)O)C)C
The molecule is a chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a chromenol, a methyl ketone, an enol, an enone and an aromatic ketone. It derives from a filicinic acid.
SMILES: C1C(OC2=C(C(=C(C(=C2C1=O)O)C(/C=C/CCCC(=O)O)C3=CC=CC=C3)O)C(/C=C/CCCC(=O)O)C4=CC=CC=C4)C5=CC=CC=C5
The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and 6-carboxy-1-phenylhex-2-en-1-yl groups at positions 6 and 8 respectively. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as a plant metabolite and an antiviral agent. It is a dihydroxyflavanone and a dicarboxylic acid.
SMILES: CCCCCCCCCC(=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 decanoyl. It is a 1-acyl-sn-glycerol 3-phosphate and a decanoate ester. It is a conjugate acid of a 1-decanoyl-sn-glycero-3-phosphate(2-).
SMILES: C[C@@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C)CCCCCC(=O)C3CO3
The molecule is a homodetic cyclic tetrapeptide made up from L-alanyl, D-alanyl, L-prolyl and 2-amino-8-oxo-9,10-epoxydecanoyl residues. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite, a phytotoxin and an antineoplastic agent. It is a homodetic cyclic peptide and a tetrapeptide.
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
The molecule is (KDO)2-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)2-lipid IVA.
SMILES: CCCCCCCC(=O)OC[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](CO)C(=O)O)O)O)O)O)O)O
The molecule is a glycoside consisting of D-glyceric acid having a 6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It is a 3-hydroxy carboxylic acid, a disaccharide derivative, a glycoside and an O-acyl carbohydrate. It derives from a D-glyceric acid and an octanoic acid. It is a conjugate acid of a 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate.
SMILES: CC(/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 19-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion, an (omega-1)-hydroxy fatty acid anion and a HEPE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 19-HEPE.
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNS(=O)(=O)C1=CC(=C(C=C1)C2=C3C=C4CCC[N+]5=C4C(=C3OC6=C2C=C7CCCN8C7=C6CCC8)CCC5)S(=O)(=O)[O-])OC(=O)CCCCCCCCCCCCCCC
The molecule is an anionic fluorescent dye consisting of an organic heteroheptacyclic moiety conjugated to a phosphatidylethanolamine group via a sulphonamide bond. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound, an organosulfonate oxoanion and a phosphatidylethanolamine.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)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)C)O)O)O)NC(=O)C)O)NC(=O)C)O)O
The molecule is an amino octasaccharide comprising two acetylated glucosamine residues and six alpha-L-rhamnose residues, one of which is at the reducing end.
SMILES: CCCCCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCO
The molecule is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 14,15-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and a 14,15-EET.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)[O-]
The molecule is an unsaturated fatty acid anion that is the conjugate base of (8Z,11Z,14Z)-heptadecatrienoic acid, arising from deprotonation of the carboxy group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8Z,11Z,14Z)-heptadecatrienoic acid.
SMILES: CC(=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 tetraanion of methacrylyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a methacrylyl-CoA.
SMILES: C1=CC(=O)C2=C(C=CC3=C4C=CC(=O)C5=C(C=CC(=C45)C1C32)O)O
The molecule is a perylene that consists of dihydroxyperylene-3,9-dione bering hydroxy groups at positions 4 and 10. It is a member of perylenes and a diketone.
SMILES: CCCCCCCC/C=C\\CCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a wax ester obtained by the formal condensation of oleic acid and oleyl alcohol. It derives from an oleic acid and a (9Z)-octadecen-1-ol.
SMILES: CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C
The molecule is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 6, a methoxy group at position 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antioxidant, antimicrobial and antitumour activities. It has a role as an antineoplastic agent, an antimicrobial agent, an antioxidant and a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.
SMILES: [OH-].[OH-].[OH-].[OH-].[O-][Si](=O)O[Si](=O)[O-].[Al+3].[Al+3]
The molecule is an aluminosilicate mineral with approximate chemical composition H2Al2Si2O8.H2O. Rocks that are rich in kaolinite are known as kaolin or china clay.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@@](O[C@@H]7[C@@H](CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)O)(C(=O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)N)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)CO)CO)O)O
The molecule is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region. The 2-amino-2-deoxy-beta-D-galacturonic acid (beta-D-GalAN) residue may or may not be present.
SMILES: CC(=CCC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of nerylneryl diphosphate; major species at pH 7.3. It is a conjugate base of a nerylneryl diphosphate.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)[O-]
The molecule is a tetracosahexaenoate that is the conjugate base of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid.
SMILES: COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2[OH2+])C=CC(=C3)O)O
The molecule is an organic cation that is the conjugate acid of (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol, obtained by selective protonation of the 4-hydroxy group. It is a conjugate acid of a (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol.
SMILES: CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)CC=C(C)C)O)C
The molecule is a trihydroxyflavanone that is (S)-naringenin substituted by prenyl groups at positions 6 and 8. It has a role as a plant metabolite and an antibacterial agent. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](COP(=O)(O)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)O)CO)O)CO)O)O)[C@H]([C@H](CO)O)O)O)O)O
The molecule is a disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a alpha-L-rhamnosyl-(1->4)-D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage. It derives from a ribitol.
SMILES: C([C@@H]1[C@H]([C@H]([C@@H](O1)N)O)O)OP(=O)(O)O
The molecule is the beta-anomer of 5-phospho-D-ribosylamine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-phospho-beta-D-ribosylaminium(1-).
SMILES: COC1=C(C(=C(C=C1)[C@H]([C@H](CO)OC2=C(C=C(C=C2OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O)OC)OC)O)OC)O
The molecule is a neolignan isolated from Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a furofuran, a primary alcohol and a secondary alcohol.
SMILES: C/C/1=C\\[C@@H](C2C(C/C(=C/CC1)/C)OC(=O)C2=C)O
The molecule is a germacranolide derived from laurenobiolide by deacetylation. It has a role as an allergen and a metabolite. It derives from a laurenobiolide.
SMILES: C[C@H]1C(=O)[C@H]([C@H](C(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
The molecule is dianion of dTDP-4-dehydro-6-deoxy-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It has a role as a human metabolite. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-L-mannose.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\CCCCC
The molecule is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having two (7Z,10Z)-hexadecadienoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as a Daphnia pulex metabolite and an antineoplastic agent. It is a monosaccharide derivative and a beta-D-galactopyranosyl diglyceride.
SMILES: COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O
The molecule is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3' and methoxy groups at positions 6, 4' and 5' respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4'-methoxyisoflavones. It derives from an isoflavone.
SMILES: C/C=C/1\\CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O
The molecule is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12 and two oxo substituents at positions 11 and 16. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, a pyrrolizine alkaloid and a tertiary alcohol.
SMILES: CC(=CCCC(=C)C=C)C
The molecule is a monoterpene that is octa-1,6-diene bearing methylene and methyl substituents at positions 3 and 7 respectively. It has a role as a plant metabolite, an anti-inflammatory agent, an anabolic agent, a fragrance, a flavouring agent and a volatile oil component.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\\CCCCCCCC)O
The molecule is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as (11Z)-icosenoyl. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 38:2. It derives from an (11Z)-icos-11-enoic acid.
SMILES: CC/C=C/CCCCCCCCCC(=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 tetraanion of trans-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a trans-tetradec-11-enoyl-CoA.
SMILES: C[C@H]1[C@@H](C2=C(C1(C)C)C=C(C(=C2)C(=O)CCC(=O)O)C)C(C)C
The molecule is a 4-oxo monocarboxylic acid that is a synthetic musk fragrance and hydrophobic hapten with an indane core. It has a role as a hapten and a fragrance. It is a member of indanes and a 4-oxo monocarboxylic acid. It derives from a traseolide.
SMILES: C(=C(/C(=O)O)\\N)\\C(=O)O
The molecule is a 2,3-dehydroamino acid resulting from the formal dehydrogenation of the side chain of aspartic acid to introduce a C=C double bond at the 2-3 position.
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
The molecule is lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of a (KDO)3-lipid IVA(7-).
SMILES: COC1=[N+](N=CC(=C1)N)C2=CC=CC=C2.COS(=O)(=O)[O-]
The molecule is an azaheterocycle sulfate salt of amezinium. It is a sympathomimetic drug which suppresses noradrenaline reuptake and thereby elevating blood pressure. It is used for the treatment of low blood pressure in patients undergoing dialysis. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an antihypotensive agent, a sympathomimetic agent and an adrenergic uptake inhibitor. It contains an amezinium.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC[C@H](CC(=O)O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#26 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#26 and a (3R,14R)-3,14-dihydroxypentadecanoic acid. It is a conjugate acid of a bhas#26(1-).
SMILES: CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\\C)C
The molecule is a macrolide antibiotic that is 20-oxotylactone having a beta-D-mycaminosyl residue attached at position 5. It has a role as a bacterial metabolite. It is an enone, a macrolide antibiotic, a monosaccharide derivative, an aldehyde and a tertiary amino compound. It derives from a tylactone.
SMILES: C1C(=O)C2=C(C=C(C=C2OC1(C3=CC(=C(C=C3)O)O)O)O)O
The molecule is a pentahydroxyflavanone carrying the hydroxy groups at positions 2,3', 4', 5 and 7. It is a pentahydroxyflavanone and a member of 2-hydroxyflavanones.
SMILES: C([C@H](C(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups of 2,3-bisphospho-D-glyceric acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2,3-bisphospho-D-glyceric acid.
SMILES: C1=CN=C(C=N1)CNC2=C(C(=NN2C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)C#N)SCF
The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2,6-dichloro-4-(trifluoromethyl)phenyl, nitrile, (fluoromethyl)sulfanediyl and [(pyrazin-2-yl)methyl]nitrilo groups at positions 1,3,4 and 5, respectively. It is an experimental insecticide introduced by Nihon Nohyaku Co Ltd, Japan. It is a phenylpyrazole insecticide, a dichlorobenzene, a member of (trifluoromethyl)benzenes, a nitrile and an organic sulfide.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecaphytosphingosine and a N-(ultra-long-chain-acyl)-sphingoid base. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: C1=CC=C2C(=C1)C(=O)C(=CN2)[O-]
The molecule is conjugate base of 3-hydroxyquinolin-4(1H)-one arising from deprotonation of the 3-hydroxy group; major species at pH 7.3. It is a conjugate base of a 3-hydroxyquinolin-4(1H)-one.
SMILES: CCC1=C(C2=NC1=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5CC)CC)C(=C4CC)CC)C(=C3CC)CC)CC.[Pt]
The molecule is a platinum(II) porphyrin compound having eight ethyl substituents in the 2-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions. It has a role as a fluorochrome.
SMILES: C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O
The molecule is the monocarboxylic acid anion formed by removal of a proton from the carboxy group of soyasaponin III. It is the major microspecies present at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasaponin III.