jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC
The molecule is a 3-sn-phosphatidyl-L-serine in which the two phosphatidyl acyl groups are specified as lauroyl (dodecanoyl). It is a 3-sn-phosphatidyl-L-serine and a dodecanoate ester. It is a conjugate acid of a 1,2-dilauroyl-sn-glycero-3-phosphoserine(1-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCO
The molecule is a very long-chain primary fatty alcohol that is tetracosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from a variety of plants, including grape seeds, evening primrose (Oenothera biennis), pitaya fruits (Hylocereus polyrhizus and Hylocereus undatus), and the flowers of Arabian jasmine (Jasminum sambac). It has a role as a plant metabolite. It is a fatty alcohol 24:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a tetracosane.
SMILES: CCCCC/C=C/C=C/C(C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](COC(=O)/C=C/C=C\\CCC(CC)O)O)O)O)CO)OC3=C(C=C(C=C3O)O)CO)O)O
The molecule is a carbohydrate-containing antibiotic isolated from the fermentation broth of Trichothecium sp. It exhibits marked antifungal activity against the Candida species. It has a role as a metabolite and an antifungal agent. It is a member of resorcinols, a member of benzyl alcohols, a secondary alcohol, a carboxylic ester, a glycoside, a disaccharide derivative and a carbohydrate-containing antibiotic. It derives from an all-trans-7-hydroxyhexadeca-2,4,8,10-tetraenoic acid and a (2E,4Z)-8-hydroxydeca-2,4-dienoic acid.
SMILES: CC(=O)NC(CCP(=O)(C)[O-])C(=O)[O-]
The molecule is dianion of N-acetylphosphinothricin obtained by deprotonation of carboxylic acid and phosphinate functions. It is a conjugate base of a N-acetylphosphinothricin.
SMILES: COC1=CC(=CC2=C1O[C@@H]([C@H]2C=O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O
The molecule is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, an aldehyde, a lignan and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (+)-DCA-CL(1-). It is an enantiomer of a (-)-DCA-CL.
SMILES: CCN(CC)CCO
The molecule is a member of the class of ethanolamines that is aminoethanol in which the hydrogens of the amino group are replaced by ethyl groups. It is a member of ethanolamines, a tertiary amino compound and a primary alcohol. It derives from an ethanolamine. It derives from a hydride of a triethylamine.
SMILES: CC(=C)C(=O)OCC1CO1
The molecule is an enoate ester obtained by formal condensation of the carboxy group of methacrylic acid with the hydroxy group of glycidol. It is an enoate ester and an epoxide. It derives from a methacrylic acid and a glycidol.
SMILES: CC1=CC(=C(C=C1C)Cl)OC(=O)NC
The molecule is a carbamate ester that is phenyl methylcarbamate which is substituted by a chloro group at position 2 and by methyl groups at positions 4 and 5, respectively. It is an insecticide used in the the control of poultry ectoparasites. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an acaricide. It is a member of monochlorobenzenes and a carbamate ester.
SMILES: C(CN)N.Cl.Cl
The molecule is a hydrochloride that is the dihydrochloride of ethylenediamine. It has a role as an allergen. It derives from an ethylenediamine.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCC(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (17R)-17-hydroxystearic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (R)-17-hydroxyoctadecanoic acid. It is a conjugate acid of an ascr#32(1-).
SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C([C@H]3CC[C@H](C3)C2=O)SC4=CC=CC=C4)Cl
The molecule is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1S,5R)-benzobicyclon.
SMILES: CCC/C=C/C=C/C=C/CCC1=CC=C(O1)O
The molecule is a member of the class of furans that is furan-2-ol in which the hydrogen at position 5 has been replaced by a undeca-3,5,7-trien-1-yl group. The configuration of the undecatrienyl double bonds is not stated. It has a role as an antifungal agent and a fungal metabolite.
SMILES: CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
The molecule is an S-substituted glutathione that is glutathione in which the hydrogen of the thiol has been replaced by a hexyl group (PDB entry: 1PN9).
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a phosphatidylethanolamine in which the phosphatidyl acyl groups at C-1 and C-2 are palmitoyl and oleoyl respectively. It is a phosphatidylethanolamine and a (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate.
SMILES: [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O
The molecule is a alpha-D-GalpA-(1->4)-D-GalpA in which the anomeric hydroxy group has alpha- configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of an alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-).
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C(N=CN=C87)N)O)OP(=O)(O)OC[C@@H]9[C@H]([C@H]([C@@H](O9)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)O)O
The molecule is an RNA fragment comprised of six cytidine, seven guanosine, seven adenosine and five uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-A-A-A-G-U-C-C-G-A-U-C-G-G-C-G-U-A-A-U-G-U-C-A. It has a role as an epitope.
SMILES: C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2, 6 and 8. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
SMILES: CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
The molecule is a taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha, 9alpha, 10beta and 13alpha hydrogens have been replaced by acetoxy groups. It is a prominent secondary metabolite of yew heartwood. It has a role as a metabolite. It is a taxane diterpenoid, an acetate ester and a carbotricyclic compound.
SMILES: CCCC(C(=O)O)N
The molecule is an alpha-amino acid that is valeric acid which is substituted at position 2 by an amino group. It derives from a valeric acid.
SMILES: C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCCCCCC(=O)O
The molecule is a benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at positions 4 and 7 by (5-carboxypentyl)amino and nitro groups, respectively. It has a role as a fluorochrome. It is a benzoxadiazole, a C-nitro compound, a secondary amino compound and an epsilon-amino acid.
SMILES: C1=CC=C(C(=C1)C2=CC=CC=C2S(=O)O)O
The molecule is an organosulfinic acid that is benzenesulfinic acid in which the hydrogen at position 2 has been replaced by a 2-hydroxyphenyl group. It is a member of hydroxybiphenyls and an organosulfinic acid. It is a conjugate acid of a 2'-hydroxybiphenyl-2-sulfinate.
SMILES: C[N@@+]1(CCC[C@H]1C2=CN=CC=C2)[O-]
The molecule is an (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the opposite side of the pyrrolidine ring to the pyridine substituent. The major species at pH 7.3.
SMILES: CC(C)NC(=O)C1=CC=C(C=C1)CNNC
The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-[(2-methylhydrazino)methyl]benzoic acid with the amino group of isopropylamine. An antineoplastic chemotherapy drug used for treatment of Hodgkin's lymphoma. Metabolism yields azo-procarbazine and hydrogen peroxide, which results in the breaking of DNA strands. It has a role as an antineoplastic agent. It is a member of hydrazines and a member of benzamides. It is a conjugate base of a procarbazine(1+).
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)CO)CO)O)O)O)O)O
The molecule is a linear amino pentasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl, beta-galactosyl and glucose units connected via sequential (1->2)-, (1->4)-, (1->3)- and (1->4)-linkages. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: CCCCCCCCC(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)O
The molecule is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methylundecanoyl-CoA; major species at pH 7.3. It derives from a 3-methylundecanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylundecanoyl-CoA.
SMILES: C[C@H]([C@@H](C1=NC=C(C=C1)O)O)[C@@H](C(=O)N[C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N
The molecule is a uridine-based nucleoside-peptide antibiotic which inhibits fungal chitin biosynthesis by inhibiting chitin synthase. It has a role as an antifungal agent. It derives from a uridine.
SMILES: C(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)C(=O)O)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)C(=O)O)O)O)O)O)O)O)O)O)N
The molecule is a beta-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide, a synthetic dimer of cellobiuronic acid in which the two beta-D-glucuronosyl-(1->4)-beta-D-glucosyl disaccharide units are linked (1->3) It is a beta-D-glucoside and a tetrasaccharide derivative.
SMILES: CSCCCCCC[C@@H](C(=O)[O-])NO
The molecule is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxytetrahomomethioninate. It is a conjugate base of a N-hydroxy-L-tetrahomomethionine.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)]-docosahexaenoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
The molecule is a fatty acid-taurine conjugate derived from tetracosanoic acid. It has a role as a mouse metabolite. It derives from a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoyltaurine(1-).
SMILES: [203Tl]
The molecule is the stable isotope of thallium with relative atomic mass 202.9723. The least abundant (29.524 atom percent) isotope of naturally occurring thallium.
SMILES: CCCCCCCCCCCCCCCCCCC(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)O
The molecule is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyicosanoic acid It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 2-hydroxyarachidic acid. It is a conjugate acid of a 2-hydroxyicosanoyl-CoA(4-).
SMILES: C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O)(CO)O
The molecule is a scyllo-inositol phosphate compound having the phosphate group at the 6-position, guanidino groups replacing hydroxy functions at the 1-position and an alpha-L-lyxofuranosyl residue at the 4-position. It derives from a streptidine. It is a tautomer of an O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate zwitterion.
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
The molecule is a quercetin trissulfate having the three sulfo groups placed at the 3-, 3'- and 7-positions. It is a dihydroxyflavone and a quercetin trissulfate. It is a conjugate acid of a quercetin 3,3',7-trissulfate(3-).
SMILES: CC(C)[C@]1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)[O-])C.[NH4+]
The molecule is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazamox with 1 mol eq. of ammonia. It contains a (S)-imazamox(1-). It is an enantiomer of a (R)-imazamox-ammonium.
SMILES: CCCCCCCCCCCCCCCCCCCC(=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)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid.
SMILES: CC1=C[C@H]2[C@@]3(CC[C@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)O)C
The molecule is a 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3alpha-hydroxy compound. It is a 3alpha-hydroxy steroid, a 15-hydroxy steroid, a 5beta steroid, a meroterpenoid, an enol, a methyl ester, a 17-oxo steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from an andrastin D. It is a conjugate acid of an andrastin E(1-).
SMILES: C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5[C@@H]3[C@@H](CC(=O)N5C6=CC=CC=C46)O
The molecule is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from Strychnos icaja and Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, a tertiary amino compound and a secondary alcohol.
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)CO)O)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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)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[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)O)O)O)O)O)O)O)O)O)O
The molecule is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.
SMILES: C[C@H](CCCC(C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
The molecule is a steroid acid anion that is the conjugate base of Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a Delta(4)-dafachronic acid.
SMILES: CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)OCCl
The molecule is an etabonate ester, an 11beta-hydroxy steroid, a steroid ester, an organochlorine compound, a steroid acid ester and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a loteprednol.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])O[C@@H]2[C@@H]([C@H]([C@H](CO2)[NH3+])O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
The molecule is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid IIB; major species at pH 7.3. It is a conjugate base of a lipid IIB.
SMILES: C[C@H]1C[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H]([C@@H]([C@]3(CCl)O)OC(=O)C)OC(=O)C)C(C)C)[C@@H](O2)[C@](CCC1=O)(C)OC(=O)C
The molecule is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It is the C-7 epimer of Klymollin A. It has a role as a coral metabolite. It is an acetate ester, a cyclic ketone, a eunicellin diterpenoid, a macrocycle, an organochlorine compound and an oxacycle.
SMILES: C([C@@H]1[C@H]([C@H](C(O1)NC(=O)CNC=O)O)O)OP(=O)(O)O
The molecule is a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. It is a conjugate acid of a N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-).
SMILES: CCCCCCCCC#CCC#CCC#CCCCC(=O)O
The molecule is a C20 polyunsaturated fatty acid having three triple bonds in the 5-, 8- and 11-positions. It has a role as an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor. It is a polyunsaturated fatty acid, an icosanoid, a long-chain fatty acid and an acetylenic fatty acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)S(=O)(=O)O
The molecule is a 6-sulfo-D-quinovose (6-deoxy-6-sulfo-D-glucopyranose) that has beta configuration at the anomeric centre. It is a conjugate acid of a 6-sulfo-beta-D-quinovose(1-).
SMILES: CC1=CC(=O)C2=C(C3=C(C=C(C=C3OC)OC)C(=C2O1)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)O
The molecule is a biaryl resulting from the formal oxidative dimerisation of two molecules of 5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one to form a single bond linking position 10 of each moiety (the 10Ra enantiomer). It has a role as a mycotoxin, an Aspergillus metabolite and an antifungal agent. It is a biaryl, a benzochromenone and a member of phenols.
SMILES: C(C(=O)O)NC(=O)C(=O)O
The molecule is an amino dicarboxylic acid that is iminodiacetic acid with an oxo substituent. It is used as an inhibitor of alpha-ketoglutarate dependent (EC 1.14.11.*) enzymes. It has a role as an EC 1.14.11.* (oxidoreductase acting on paired donors, 2-oxoglutarate as one donor, incorporating 1 atom each of oxygen into both donors) inhibitor. It is an amino dicarboxylic acid and a N-acylglycine.
SMILES: C[C@@H](C1=CC2=C(O1)C(=O)C3=C(C2=O)C(=CC=C3)O)O
The molecule is a naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 5 and a 1-hydroxyethyl group at position 2 (the S stereoisomer). Isolated from Tabebuia impetiginosa and Tabebuia avellanedae, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a naphthofuran, a member of phenols, a secondary alcohol and a member of p-quinones.
SMILES: C(C=O)S(=O)O
The molecule is an organosulfinic acid that is methanesulfinic acid in which one of the methyl hydrogens has been replaced by a formyl group. It is an organosulfinic acid and an alpha-CH2-containing aldehyde. It is a conjugate acid of a 2-sulfinoacetaldehyde(1-).
SMILES: C=CCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O
The molecule is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-oxoundec-10-en-1-yl group.
SMILES: C1=CC=C(C=C1)CC(=O)NCC(=O)O
The molecule is a N-acylglycine that is glycine substituted on nitrogen with a phenylacetyl group. It has a role as a mouse metabolite and a human metabolite. It is a monocarboxylic acid amide, a monocarboxylic acid and a N-acylglycine. It is a conjugate acid of a phenylacetylglycine(1-).
SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO
The molecule is an aminoquinoline that is chloroquine in which one of the N-ethyl groups is hydroxylated at position 2. An antimalarial with properties similar to chloroquine that acts against erythrocytic forms of malarial parasites, it is mainly used as the sulfate salt for the treatment of lupus erythematosus, rheumatoid arthritis, and light-sensitive skin eruptions. It has a role as an antimalarial, an antirheumatic drug, a dermatologic drug and an anticoronaviral agent. It is an aminoquinoline, an organochlorine compound, a primary alcohol, a secondary amino compound and a tertiary amino compound. It derives from a chloroquine. It is a conjugate base of a hydroxychloroquine(2+).
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)CO)O)O)O)O
The molecule is an arabinotetraose in which the four arabinofuranose residues are in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end). Corresponds to part of the lipoarabinomannam from Mycobacterium leprae and M. tuberculosis. It has a role as an epitope.
SMILES: CC(=O)OCC[N+](C)(C)C.[Br-]
The molecule is the bromide salt of acetylcholine. It is a quaternary ammonium salt and a bromide salt. It contains an acetylcholine.
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O
The molecule is a member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 4-nitrophenolate.
SMILES: C1=CC(=CC=C1CSC(=NC2=C(C=C(C=C2)Cl)Cl)CN3C=NC=N3)Cl
The molecule is a member of the class of imidothioates that is the S-4-chlorobenzyl thioester of N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioic acid. Used to control a range of fungal diseases affecting fruit, vegetables, turf and ornamentals. It has a low mammalian toxicity and shows a moderate level of toxicity to fish, daphnia and earthworms but is relatively non-toxic to honey bees, birds and algae. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a member of triazoles, a member of monochlorobenzenes, an imidothioate, a conazole fungicide and a triazole fungicide.
SMILES: CSCCCCCC[C@@H](C(=O)O)N(O)O
The molecule is an N,N-dihydroxy-L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxytetrahomomethioninate. It is a conjugate acid of a N,N-dihydroxy-L-tetrahomomethioninate.
SMILES: C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O
The molecule is a deoxytalose that is beta-L-talopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen.
SMILES: CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])O
The molecule is a hydroxy fatty acid anion that is the conjugate base of 13(S)-HODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a 13(S)-HODE. It is an enantiomer of a 13(R)-HODE(1-).