jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H](C[C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C
The molecule is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.
SMILES: CC1C23C4=C([C@@](C(=N4)/C=C\\5/C(=C(C(=N5)/C=C\\6/[C@H]([C@](C(=N6)/C=C(\\[N-]2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-].[Co]
The molecule is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt(II)-factor IV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial metabolite. It is a conjugate base of a cobalt(II)-factor IV.
SMILES: CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
The molecule is an organic heteropentacyclic compound and monoterpenoid indole alkaloid produced by the medicinal plant Catharanthus roseus via strictosidine. It is a bridged compound, an organic heteropentacyclic compound, a methyl ester, a monoterpenoid indole alkaloid, a tertiary amino compound and an alkaloid ester. It is a conjugate base of a catharanthine(1+).
SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
The molecule is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted at positions 3, 4, and 5 by pentan-3-yloxy, acetamido, and amino groups, respectively (the 3R,4R,5S enantiomer). An antiviral drug, it is used as the corresponding ethyl ester prodrug, oseltamivir, to slow the spread of influenza. It has a role as an antiviral drug, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a marine xenobiotic metabolite. It is a cyclohexenecarboxylic acid, an acetate ester, an amino acid and a primary amino compound.
SMILES: CC(=O)C1=CC(=C(C=C1)OC)OC
The molecule is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3' and 4' respectively. It is a member of acetophenones and a dimethoxybenzene.
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[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)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)O)O)O)O
The molecule is a branched pentasaccharide consisting of a trisaccharide chain of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with alpha-L-fucosyl residues attached by (1->2) and (1->3) linkages to the beta-D-galactose and beta-D-glucose residues respectively. It derives from an alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-Glcp.
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)[O-])C)C)(C)C)O
The molecule is a monocarboxylic acid anion that is the conjugate base of oleanolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of an oleanolic acid.
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)O)O[C@@](C)(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C=C)COC(=O)CC(=O)O)O)O)O
The molecule is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosyl(malonyl)glucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside IV.
SMILES: C1=C(NC=N1)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate.
SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)O)Cl)O
The molecule is a member of the class of hydroxybiphenyls that is biphenyl-4,4'-diol in which the hydrogen at position 2 has been replaced by a chlorine. It is a member of monochlorobenzenes and a member of hydroxybiphenyls. It derives from a biphenyl-4,4'-diol.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a lysophosphatidylcholine 18:2 in which the acyl group is specified as linoleoyl and is located at position 2. It is a lysophosphatidylcholine(0:0/18:2) and a linoleoyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.
SMILES: C[C@H]1CC(=O)C2=C(C([C@H]3CC[C@@]12C3)(C)C)C
The molecule is a carbotricyclic compound that is (+)-epi-isozizaene in which the hydrogens at position 5 have been replaced by an oxo group. It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbocyclic antibiotic, a carbotricyclic compound, an enone and a cyclic terpene ketone. It derives from a hydride of a (+)-epi-isozizaene.
SMILES: CCCCC/C=C/C(=O)[O-]
The molecule is a monounsaturated fatty acid anion that is the conjugate base of (2E)-oct-2-enoic acid. Major species at pH 7.3. It is a monounsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (2E)-oct-2-enoic acid.
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC=C(C=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O
The molecule is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has a role as a metabolite. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-).
SMILES: CC1=C(C=CC(=C1)Cl)N=CN(C)C
The molecule is a carboxamidine, a formamidine insecticide, a formamidine acaricide and a member of monochlorobenzenes. It has a role as an antifeedant.
SMILES: CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dicapryl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dicapryl-sn-glycero-3-phosphate.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O
The molecule is a branched amino tetrasaccharide consisting of three alpha-L-rhamnose residues linked sequentially (1->2) and (1->3) (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the central rhamnose.
SMILES: C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C
The molecule is a 14-membererd macrolide containing ten stereocentres carrying one epoxymethano, three hydroxy and five methyl substituents. It is the aglycone of the antibiotic oleandomycin. It is a macrolide, a cyclic ketone, a triol and a spiro-epoxide.
SMILES: CCCCN(CCCC)C1=NC(=NC2=CC=CC=C21)C3=CC=NC=C3
The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and dibutylnitrilo groups, respectively. It is a member of quinazolines, a tertiary amino compound and a member of pyridines.
SMILES: C1=CC=C(C=C1)OC2=CC=CC(=C2)CO
The molecule is a member of the class of benzyl alcohols that is benzyl alcohol bearing a phenoxy substituent at C-3. It is a metbaolite of the insecticide permethrin. It has a role as a marine xenobiotic metabolite. It is a member of benzyl alcohols and an aromatic ether.
SMILES: C(=C/C(=O)[O-])\\C(=C/C(=O)C(=O)[O-])\\[N+](=O)[O-]
The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 4-nitro-6-oxohepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 4-nitro-6-oxohepta-2,4-dienedioic acid.
SMILES: CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@@H](CC(=O)O)O)O)C3=CC=C(C=C3)F
The molecule is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have S configuration. It is an enantiomer of a (3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid.
SMILES: C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O
The molecule is a tripeptide composed of two L-threonine units and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine and a L-aspartic acid.
SMILES: N1=S=NS1
The molecule is an inorganic heterocyclic compound with formula N2S(2) and consisting of alternating sulfur and nitrogen atoms making up a 4-membered ring structure that is that is virtually square and planar. It is shock-sensitive and decomposes explosively above 30℃. It is an inorganic heterocyclic compound, a sulfur molecular entity and a nitride.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC/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,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA.
SMILES: CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amoino group of N-pyridin-2-yl-beta-alanine. The active metabolite of the prodrug dabigatran etexilate, it acts as an anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and an EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor. It is an aromatic amide, a member of benzimidazoles, a carboxamidine, a member of pyridines and a beta-alanine derivative.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#21. It derives from an oscr#21. It is a conjugate acid of an oscr#21-CoA(4-).
SMILES: C(CC[NH3+])C[NH3+]
The molecule is an alkane-alpha,omega-diammonium(2+) that is the dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a putrescine.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO/C=C\\CCCCCC/C=C\\CCCCCCCC
The molecule is a 1-O-(alk-1-enyl)-2-O-acylglycerol having a cis,cis-(1,9-octadecadienyl) group at the 1-position and a stearoyl group at the 2-position. It derives from a glycerol.
SMILES: C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C5=CC(=O)NC5=O)C)C)(C)C
The molecule is a terpene alkaloid with a tirucallane skeleton isolated from Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a terpene alkaloid, a tetracyclic triterpenoid, a cyclic terpene ketone and a member of maleimides.
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as lauroyl (dodecanoyl) It is a 1-O-acyl-sn-glycero-3-phosphocholine and a dodecanoate ester.
SMILES: C[C@]12CCC/C(=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@]4(C[C@@H](CO4)CC(C)(C)O)C
The molecule is a hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23S stereoisomer). It is a superagonist of the vitamin D nuclear receptor in vitro, but is as calcemic in vivo as the natural ligand. It has a role as an agonist. It is a hydroxycalciol and a member of oxolanes. It derives from a calcitriol.
SMILES: CC1=C(C=C(C=C1)N=C=O)N=C=O
The molecule is a toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has a role as a hapten and an allergen.
SMILES: C(CO)[C@H](C(=O)[O-])[NH3+]
The molecule is a D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-homoserine; major species at pH 7.3. It is a tautomer of a D-homoserine.
SMILES: CCNCC.CCN(CC)/[N+](=N/O)/[O-]
The molecule is an organoammonium salt that is the diethylammonium salt of 1,1-diethyl-2-hydroxy-3-oxotriazane. It has a role as a nitric oxide donor. It contains a NONOate(1-).
SMILES: C[C@@H]1C(=O)[C@@H]([C@H]([C@@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose.
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[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O)NC(=O)C)O)O)O)O
The molecule is a branched tetrasaccharide consisting of an alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc trisaccharide chain, to the central rhamnose residue is also linked alpha(1->4) a D-glucose residue. Derived from the Shigella liposaccharide O-antigen, it has antigenic properties. It has a role as an antigen.
SMILES: CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N
The molecule is a member of the class of isoxazoles that is isoxazole which is substituted at positions 3, 4 and 5 by phenyl, p-sulfamoylphenyl and methyl groups, respectively. A selective cyclooxygenase 2-inhibitor, it used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, an antirheumatic drug and an antipyretic. It is a member of isoxazoles and a sulfonamide.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N)O
The molecule is a dipeptide formed from L-lysine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-lysine and a L-tyrosine.
SMILES: CC(C1=CC(=C(C(=C1)OC)O)OC)O
The molecule is a member of the class of benzyl alcohols that is ethanol substituted by a phenyl group at position 1 which in turn is substituted by methoxy groups at positions 3 and 5 and a hydroxy group at position 4 respectively. It is a member of phenols, a dimethoxybenzene and a member of benzyl alcohols.
SMILES: CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br
The molecule is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl and propyl groups. An orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an endothelin receptor antagonist, an antihypertensive agent and an orphan drug. It is an organobromine compound, a member of pyrimidines, an aromatic ether, a ring assembly and a member of sulfamides. It derives from an ethylene glycol and an ACT-132577.
SMILES: C[C@@]12CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H]([C@@H]5CC(=O)O)O)C)C
The molecule is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a friedelin.
SMILES: Cl[Zn-2](Cl)(Cl)Cl
The molecule is a divalent inorganic anion composed of four chlorine atoms bound to a central zinc atom. It is a divalent inorganic anion and a zinc coordination entity.
SMILES: CCC(C)CCCCCCCCCCCCCCCO
The molecule is a long-chain primary fatty alcohol that is octadecan-1-ol (stearyl alcohol) substituted by a methyl group at position 16. It derives from an octadecan-1-ol.
SMILES: C[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CCC5=C4C(=O)OC5)C)O)C)C)CO
The molecule is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an organic heteropentacyclic compound, a primary alcohol, a scalarane sesterterpenoid, a secondary alcohol and a terpene lactone.
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[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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O
The molecule is a branched amino nonasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O
The molecule is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 6, 7, 3' and 4' respectively. It has a role as an antioxidant, an antiviral agent and a plant metabolite. It is a member of flavonols and a hexahydroxyflavone. It derives from a quercetin.
SMILES: CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
The molecule is an optically active cyclic ketone consisting of 3,5,6-trihydroxycyclohexa-2,4-dien-1-one bearing two 3-methylbut-2-en-1-yl substituents at positions 4 and 6 as well as a 3-methylbutanoyl group at the 2-position. It has a role as an antibacterial drug, an antioxidant, a cyclooxygenase 2 inhibitor and a metabolite. It is a diketone, a triol, a cyclic ketone, an aromatic ketone and a tertiary alpha-hydroxy ketone.
SMILES: CCCC(C#N)N
The molecule is a nitrile that is pentanenitrile in which one of the alpha-hydrogens is replaced by an amino group. It is a primary amino compound and an aliphatic nitrile.
SMILES: C1C=CC(=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N
The molecule is an NADP obtained by formal reduction of the 1,6-position in the pyridine ring of beta-NADP. It is a NADP and a NAD(P)H. It is a conjugate acid of a 6-hydro-beta-NADP(4-).
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCC
The molecule is a 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dilauroyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphate.
SMILES: CCCCC/C=C\\C=C\\[C@@H](CCCCCCCC(=O)[O-])O
The molecule is a hydroxy fatty acid anion obtained by deprotonation of the carboxy group of 9(R)-HODE; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an octadecanoid anion and a HODE(1-). It is a conjugate base of a 9(R)-HODE. It is an enantiomer of a 9(S)-HODE(1-).
SMILES: C[C@@H]1C[C@@H](C=C([C@]12CC[C@H](C2)C(=C)C)C)O
The molecule is a spiro compound that is spiro[4.5]dec-6-ene which is substituted at positions 2, 6, 8, and 10 by isopropenyl, methyl, hydroxy, and methyl groups, respectively (the (2R,5S,8S,10R)-diastereoisomer). It is a sesquiterpenoid, a secondary alcohol and a spiro compound.
SMILES: C(CS(=O)(=O)O)[C@@H](C(=O)O)N
The molecule is a homocysteic acid with L-configuration. It has a role as a NMDA receptor agonist. It is an enantiomer of a D-homocysteic acid.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA(4-).
SMILES: C(CCCCCCCO)CCCCCC[C@H](CC(=O)O)O
The molecule is a dihydroxy monocarboxylic acid that is 17-hydroxymargaric acid (17-hydroxyheptadecanoic acid) in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 17-hydroxymargaric acid.
SMILES: C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC
The molecule is an indole alkaloid with formula C21H20N2O3, isolated from several Rauvolfia species and exhibits antipsychotic activity. It has a role as an antipsychotic agent. It is a methyl ester, an organic heteropentacyclic compound, a zwitterion and an indole alkaloid. It is a conjugate base of an alstonine(1+).
SMILES: C1=CC(=CC=C1N=NC2=C(C=C(C=C2)O)O)[N+](=O)[O-]
The molecule is an azobenzene in which the phenyl rings are 4-nitro- and 2,4-dihydroxy-substituted respectively. It is a member of resorcinols, a C-nitro compound and a member of azobenzenes.
SMILES: COC(=O)C(CC1=CC2=C(C=C1)N=C(C=C2)C3=C(C=CC=C3Cl)Cl)NCC4=C(C=CC=C4Cl)Cl
The molecule is an alanine derivative that is methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate in which one of the hydrogens attached to the primary amino group is replaced by a 2,6-dichlorobenzyl group. It is a member of quinolines, an alpha-amino acid ester, a dichlorobenzene, a non-proteinogenic amino acid derivative and a secondary amino compound. It derives from a methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate.
SMILES: C/C(=C/CC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=CC(=C(C=C4O)O)O)/CO
The molecule is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2', 4' and 5', a 3-(hydroxymethyl)but-2-en-1-yl group at position 3 and a 6,6-dimethyl-3,6-dihydro-2H-pyran group across positions 7 and 8. It has been isolated from Artocarpus odoratissimus. It has a role as a plant metabolite. It is a tetrahydroxyflavone and an extended flavonoid.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
The molecule is a pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate having thymine as the nucleobase. It is a thymidine phosphate and a pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a ddTTP(4-).
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)C
The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a heptaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-heptaprenylbenzoate.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is an N-acylsphingosine in which the ceramide N-acyl group is specified as octacosanoyl. It is a N-acylsphingosine and a N-(ultra-long-chain-acyl)-sphingoid base. It derives from an octacosanoic acid.