jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H]1CC(=O)O[C@H]1[C@]2(CC(=O)C3=C(O2)C=CC(=C3O)C4=C(C5=C(C=C4C)O[C@](CC5=O)(C)[C@H]6[C@@H](CC(=O)O6)O)O)C
The molecule is a chromanone isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has a role as a metabolite, an antineoplastic agent and a P450 inhibitor. It is a gamma-lactone, a secondary alcohol and a chromanone.
SMILES: CS(=O)O
The molecule is an organosulfinic acid that is methane in which one of the hydrogens has been replaced by a sulfino group. It is a conjugate acid of a methanesulfinate.
SMILES: C[C@H](CC#N)O
The molecule is a 3-hydroxybutanenitrile that has R configuration. A metabolite isolated from Aspergillus sp. KJ-9, it is active against a wide variety of phytopathogenic fungi. It has a role as an antifungal agent and a fungal metabolite.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)O
The molecule is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of arachidonic acid. It has a role as a mammalian metabolite. It is a fatty amide and a N-acyl-gamma-aminobutyric acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-gamma-aminobutyrate.
SMILES: CCCCCCCCC=O
The molecule is a saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a nonanoic acid.
SMILES: C1CS/C(=N/C(=O)N)/N1CC2=CN=C(C=C2)Cl
The molecule is a monochloropyridine that is 2-chloropyridine substituted by a [2-(carbamoylimino)-1,3-thiazolidin-3-yl]methyl group at position 5. It is a metabolite of the insecticide thiacloprid. It has a role as a marine xenobiotic metabolite. It is a member of thiazolidines, a monochloropyridine and a member of ureas.
SMILES: CC[NH+](CC)CCNC(=O)C1=CC(=C(C=C1OC)[NH3+])Cl
The molecule is an ammonium ion that is obtained by protonation of both the tertiary amino group and the anilino nitrogen of metoclopramide. It is a conjugate acid of a metoclopramide(1+).
SMILES: CC(C)C[C@@H](C(=O)[O-])NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)[NH3+]
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide C; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide C.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC
The molecule is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (13Z)-docosenoyl respectively. It derives from a hexadecanoic acid and an erucic acid.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@]34C
The molecule is a dicarboxylic acid monoester that is the 21-(hydrogen succinate) derivative of 11-deoxycorticosterone. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a dicarboxylic acid monoester, a steroid ester and a hemisuccinate. It derives from an 11-deoxycorticosterone and a succinic acid.
SMILES: COC1=C(C=CC(=C1)O)C(=O)CC(=O)C2=CC=C(C=C2)O
The molecule is a beta-diketone that is licodione in which the hydroxy group at position 2 of the 2,4-dihyroxyphenyl moiety has been converted into the its methyl ether. It is an aromatic ether, a beta-diketone, a member of phenols, a member of dihydrochalcones and an aromatic ketone. It derives from a licodione. It is a conjugate acid of a 2'-O-methyllicodione(1-).
SMILES: CC(C)(C)OO
The molecule is an alkyl hydroperoxide in which the alkyl group is tert-butyl. It is widely used in a variety of oxidation processes. It has a role as an antibacterial agent and an oxidising agent.
SMILES: CN=NNC1=C(NC=N1)C(=O)N
The molecule is a monocarboxylic acid amide that is dacarbazine in which one of the methyl groups is replaced by a hydrogen. It is the active metabolite of dacarbazine, and is also produced by spontaneous hydrolysis of temozolomide in the body. It has a role as an alkylating agent and an antineoplastic agent. It is a monocarboxylic acid amide, a member of imidazoles and a triazene derivative.
SMILES: CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O
The molecule is a carboxylic acid and a carbotricyclic compound. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an antihypertensive agent, a cardiovascular drug, a vitamin K antagonist and a human blood serum metabolite.
SMILES: C[C@H]1CCCCC[C@@H](C(=O)[C@H](CC(=O)O1)O)O
The molecule is a hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1. It has a role as a metabolite. It is a hexaketide, a secondary alpha-hydroxy ketone and a macrolide.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([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)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NCCC(=O)CCCCC(=O)N[C@@H](CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[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[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
The molecule is a ganglioside derivative derived from a GM1 skeleton linked to a GD1a skeleton through their respective amino nitrogen atoms by an adipoyl (hexanedioyl) group. It derives from a ganglioside GM1 and an alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer.
SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C
The molecule is a member of the class of aminopyrimidines that is 2-ethylaminopyrimidine carrying methyl, butyl and dimethylaminosulfooxy substituents at posiitons 4, 5 and 6 respectively. It has a role as an androgen antagonist and an antifungal agrochemical. It is a secondary amino compound, a sulfamate ester, an aminopyrimidine and a pyrimidine fungicide.
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
The molecule is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an UDP(3-).
SMILES: C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
The molecule is a form of tetrahydrofolate that acts as a donor of formyl groups in anabolism. In these reactions 10-formyltetrahydrofolic acid is used as a substrate in formyltransferase reactions, which is important in purine biosynthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 10-formyltetrahydrofolate(2-).
SMILES: C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)[O-])O)[O-])C(=O)N)[NH+](C)C)O
The molecule is an organic anion that is the conjugate base of tetracycline obtained by deprotonation of the two enolic hydroxy groups and protonation of the tertiary amino group. It is a conjugate base of a tetracycline and a tetracycline zwitterion.
SMILES: C(CCCCC(CC(=O)[O-])O)CCCCO
The molecule is an omega-hydroxy fatty acid anion that is the conjugate base of 3,12-dihydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a medium-chain fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3,12-dihydroxylauric acid.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(NC(=O)CC[C@@H](C(=O)[O-])[NH3+])[O-])O)O
The molecule is major microspecies at pH 7.3 It is an organophosphate oxoanion, an organic phosphoramidate anion and an alpha-amino-acid anion. It derives from a CDP(3-) and a L-glutamine zwitterion.
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)O)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O
The molecule is a branched amino tetrasaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
SMILES: CS(=O)CCCCCCCCN
The molecule is a primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a primary amino compound and a sulfoxide.
SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N
The molecule is a naphthodithiin that is 5,10-dioxo-5,10-dihydronaphtho[2,3-b][1,4]dithiin which is substituted by nitrile groups at positions 2 and 3. It is a broad spectrum fungicide used to control scab, downy mildew, rust, and leaf spot in the commercial growing of grapes and other fruit, citrus, coffee, and vegetables. It has a role as an antifungal agrochemical. It is a naphthodithiin, a dinitrile and a member of p-quinones.
SMILES: CC1=CC2=C(C=C1C(=O)CCC(=O)O)[C@H](CC2(C)C)C(C)C
The molecule is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is a member of indanes and a 4-oxo monocarboxylic acid.
SMILES: COC1=CC(=CC(=C1OC)OC)CC2=C(N=C(NC2=O)N)N
The molecule is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-hydroxy substituent. It is an aminopyrimidine and a hydroxypyrimidine. It derives from a trimethoprim.
SMILES: C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)C
The molecule is a aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of (S)-glaucine. It has a role as a plant metabolite. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a (S)-glaucine.
SMILES: C1=CC(=C(C=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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O
The molecule is the glycosyloxyflavone resulting from the condensation of the hydroxy group at position 7 of luteolin with the 1 position of 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid. It is a trihydroxyflavone, a glycosyloxyflavone, a dicarboxylic acid, a disaccharide derivative and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)].
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
The molecule is a cholesterol ester obtained by the formal condensation of cholesterol with all-cis-icosa-8,11,14-trienoic acid. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.
SMILES: C1=C(C=C2C(=C1O)C(=O)/C(=C/C3=CC(=C(C(=C3O)Br)O)Br)/O2)O
The molecule is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 2', 4, 4' and 6' and bromo groups at positions 3' and 5' respectively. It is a hydroxyaurone and a dibromobenzene. It derives from an aurone.
SMILES: C(C(=O)C(=O)[O-])S
The molecule is the conjugate base of 3-mercaptopyruvic acid. It has a role as a human metabolite. It is a conjugate base of a 3-mercaptopyruvic acid.
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N6CCO[C@@H](C6)OC)O
The molecule is a member of morpholines, an anthracycline antibiotic, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin.
SMILES: C[C@H](CCC1C(O1)(C)CO)[C@H]2CC[C@@]3([C@@]2(CCC4=C3C(=O)C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C
The molecule is a tetracyclic triterpenoid that is 5alpha-lanosta-8-ene with an epoxy group across positions 24 and 25, a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits antiviral activity against influenza A virus. It has a role as a metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a diketone, a primary alcohol, a tetracyclic triterpenoid and an epoxide. It derives from a hydride of a lanostane.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O
The molecule is a mannose phosphate that is D-mannose carrying a phosphate group at position 1. It has a role as a fundamental metabolite and a human metabolite. It derives from a D-mannopyranose.
SMILES: C1=CC=C2C(=C1)C(=C(N2)O)CC(=O)O
The molecule is a member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. This is a very minor tautomer; the major tautomer is the corresponding oxindole. It is a member of indole-3-acetic acids and a member of hydroxyindoles. It is a conjugate acid of a 2-hydroxy-(indol-3-yl)acetate. It is a tautomer of a 2-oxindole-3-acetic acid.
SMILES: C[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O
The molecule is a member of the class of isoquinolinonaphthyridines that is 5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one bearing additional hydroxy, methoxy and 1-hydroxyethyl substituents at positions 2, 3 and 12. It is an isoquinolinonaphthyridine, a benzopyridoquinolizidine derivative, an alkaloid, an aromatic ether, a secondary alcohol and a member of phenols.
SMILES: CC/C=C\\C/C=C\\C=C\\C(C/C=C\\C=C\\C(CCCCCC(=O)[O-])O)O
The molecule is a docosanoid anion that is the conjugate base of resolvin T4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T4.
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCC(=O)O)N
The molecule is a tripeptide composed of L-glutamic acid, L-isoleucine and L-phenylalanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-phenylalanine.
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)O)/C)/C)/C)/C)/C)/C)C
The molecule is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a heptaprenyl group at the 3-position. It is a conjugate acid of a 3,4-dihydroxy-5-all-trans-heptaprenylbenzoate.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCCCC/C=C\\CCCCCC
The molecule is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are cis-vaccenoyl [(11Z)-octadec-11-enoyl] and palmitoyl (hexadecanoyl) respectively.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acyl-L-carnitine in which the acyl group is specified as icosanoyl. It has a role as a human metabolite. It derives from an icosanoic acid.
SMILES: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O
The molecule is a monocarboxylic acid that is perfluorinated hexanoic acid. It has a role as an environmental contaminant and a xenobiotic. It derives from a hexanoic acid.
SMILES: CCCCCC1=C(C(=CC(=C1)O)O)C
The molecule is a resorcinol having methyl and pentyl groups at positions 4 and 5 respectively. It has a role as an antineoplastic agent.
SMILES: C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)O
The molecule is the D-glycero-diastereomer of alpha-D-manno-heptopyranose; a key structural component of the outer cell membrane in Gram-negative bacteria, found in the conserved core oligosaccharide region.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-heptaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-heptaprenyl diphosphate.
SMILES: C1=CC=C2C(=C1)C(=CC=N2)C(=O)[O-]
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of quinoline-4-carboxylic acid. It is a conjugate base of a quinoline-4-carboxylic acid.
SMILES: C1C[C@H](C=C[C@H]1CC(=O)C(=O)O)O
The molecule is a tetrahydro-4-hydroxyphenylpyruvic acid with (1R,4R)-stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate.
SMILES: C/C(=C/1\\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA.
SMILES: CNC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
The molecule is guanosine with the hydrogen on the amine at position N-2 substituted with a methyl group. It has a role as a metabolite.
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
The molecule is a pyrimidine ribonucleoside 5'-triphosphate having uracil as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-triphosphate and a uridine 5'-phosphate. It is a conjugate acid of an UTP(4-) and an UTP(3-).
SMILES: C1=COC2=CC3=C(C=C21)C(=O)C=CO3
The molecule is a chromone that consists of a furo[3,2-g]chromen-5-one skeleton and its substituted derivatives thereof. (The diagram shows the basic unsubstituted skeleton.) It is a member of chromones, an organic heterotricyclic compound and an oxacycle.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)[O-])[O-])O)O)O)O
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of cyclic ADP-ribose. It is a conjugate base of a cyclic ADP-ribose.
SMILES: CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)CC[C@@H]6O)C)O5)C)CO
The molecule is a withanolide that is the 2,3-dihydro derivative of withaferin A. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.
SMILES: CCCCCCC(C)CCCCCCCCCCC(=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 long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyloctadecanoyl-CoA; major species at pH 7.3 It is a long-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 12-methyloctadecanoyl-CoA.
SMILES: C[C@H](CCC(=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 a bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. It has a role as a human blood serum metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a deoxycholate.
SMILES: CCN1C2=C(C(=NC=C2OC[C@H]3CCCNC3)C#CC(C)(C)O)N=C1C4=NON=C4N
The molecule is a member of the class of imidazopyridines that is 4-(1-ethylimidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol carrying additional 2-(4-amino-1,2,5-oxadiazol-3-yl and [(3S)-piperidin-3-yl]methoxy substituents at positions 4 and 7 respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is an imidazopyridine, a member of piperidines, a 1,2,5-oxadiazole, an aromatic ether, a tertiary alcohol, an acetylenic compound, an aromatic amine and a primary amino compound.
SMILES: CC1=CC[C@@H](OC1=O)[C@@H](C)C2CC[C@@]3([C@@]2(CCC4=C3CC[C@H]([C@@]4(CCC(=O)OC)COC(=O)C)C(C)(C)O)C)C
The molecule is a tricyclic triterpenoid that is 3,4-seco-lanosta-8,24-diene-26,22-olide 3-methylester substituted by an acetoxy group at position 19 and a hydroxy group at position 4. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a HIV protease inhibitor and a fungal metabolite. It is an acetate ester, a tertiary alcohol, a tricyclic triterpenoid, a delta-lactone and a methyl ester.
SMILES: C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78
The molecule is an alkaloid of the class of beta-carbolines isolated from Haliclona and Acanthostrongylophora. It exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as an antimalarial, an antineoplastic agent, an anti-HSV-1 agent, an animal metabolite, a marine metabolite and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines.
SMILES: C[C@H]1C[C@H]([C@@H](O[C@@H]2C[C@H]3[C@@H]([C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)C)O[C@H]2C1)O)CO
The molecule is a polycyclic ether comprising a linear sequence of sequence of four trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten. It is a polycyclic ether and an organic heteropentacyclic compound.
SMILES: C(Cl)(Cl)(Cl)Cl
The molecule is a chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups. It has a role as a refrigerant and a hepatotoxic agent. It is a chlorocarbon and a member of chloromethanes.
SMILES: [Hg+2]
The molecule is a divalent metal cation, a mercury cation and a monoatomic dication. It has a role as an Escherichia coli metabolite.
SMILES: C[C@H]1C(CC[C@@H](O1)CC2CC3=C(C(=CC(=C3)O)OC)C(=O)O2)O
The molecule is a member of the class of isocoumarins that is asperentin-8-O-methylether substituted by a hydroxy group at position 5'. It has been isolated from Chaetomium globosum and Aspergillus flavus. It has a role as an Aspergillus metabolite and a Chaetomium metabolite. It is an aromatic ether, a member of isocoumarins, a member of phenols and a member of pyrans. It derives from an asperentin.
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C)O)C
The molecule is a steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a chenodeoxycholic acid 3-O-(beta-D-glucuronide).
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@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
The molecule is a glucotriose consisting of beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by two (1->4) glycosidic linkages. It derives from a maltose and an alpha-cellobiose.
SMILES: CC(CC(=O)O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-methylglutarylcarnitine compound having 3-methylglutaryl as the acyl substituent. It has a role as a metabolite. It derives from a 3-methylglutaric acid.
SMILES: C([C@@H](C(=O)O)N)S
The molecule is an optically active form of cysteine having L-configuration. It has a role as a flour treatment agent, a human metabolite and an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor. It is a serine family amino acid, a proteinogenic amino acid, a cysteine and a L-alpha-amino acid. It is a conjugate base of a L-cysteinium. It is a conjugate acid of a L-cysteinate(1-). It is an enantiomer of a D-cysteine. It is a tautomer of a L-cysteine zwitterion.