jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCC/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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA.
SMILES: CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)(CCCC2(C)C)C
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate. It is a conjugate base of a (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate.
SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-])O
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin J2.
SMILES: CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)O)(C)O)C)C)O)C
The molecule is an erythromycin cation that is the conjugate acid of erythromycin B, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3.
SMILES: CCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O
The molecule is a N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 15 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2
The molecule is n-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group. It has a role as a topical anaesthetic. It is a member of piperidines and an aromatic ketone.
SMILES: CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4
The molecule is a quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an (S)-tetrahydrofuran-3-yloxy group at the 7-position. Used (as its dimaleate salt) for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinazolines, a member of furans, an organofluorine compound, an enamide, an aromatic ether, a tertiary amino compound, a member of monochlorobenzenes and a secondary carboxamide.
SMILES: CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C5=NNN=N5)C(=O)O)Cl
The molecule is a member of the class of 1-benzofurans that is 3-bromo-1-benzofuran which is substituted by a 2-(1H-tetrazol-5-yl)phenyl group at position 2 and by a (2-butyl-5-carboxy-4-chloro-1H-imidazol-1-yl)methyl group at position 5. It is an angiotensin II receptor type 1 (AT1) antagonist and was in clinical trials for the treatment of hypertension (now discontinued). It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a member of tetrazoles, an imidazolyl carboxylic acid, a member of 1-benzofurans, an organochlorine compound, an organobromine compound, a monocarboxylic acid and a biaryl. It is a conjugate acid of a zolasartan(2-).
SMILES: COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
The molecule is an O-acyl carbohydrate that is beta-D-glucose bearing a vanilloyl substituent at position 1. It derives from a vanillic acid and a 1-(3,4-dihydroxybenzoyl)-beta-D-glucopyranose.
SMILES: CC/C=C\\C/C=C\\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\CCC(=O)O
The molecule is an epoxy fatty acid consisting of (4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid having an epoxy group at the 13,14-position. An intermediate lipid in specialized proresolving mediators It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It is a conjugate acid of a (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(=O)O)O)O)O
The molecule is a cytidine 5'-phosphate obtained by formal condensation of the phosphate group of CMP with the phosphono group of phosphonoformic acid. It has a role as a bacterial metabolite. It is a cytidine 5'-phosphate and a monocarboxylic acid. It derives from a phosphonoformic acid and a cytidine 5'-monophosphate. It is a conjugate acid of a CMP-5'-phosphonoformate(3-).
SMILES: CCCCCCCC/C=C\\CC(=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 dodecenoyl-CoA. It derives from a coenzyme A and a cis-3-dodecenoic acid. It is a conjugate acid of a cis-dodec-3-enoyl-CoA(4-).
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)S)[S-])O)O)N=C(NC2=O)N
The molecule is an organophosphate oxoanion that is molybdopterin guanine dinucleotide protonated to pH 7.3. It is a conjugate base of a molybdopterin guanine dinucleotide.
SMILES: C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)NC(=O)C)NC(=O)C)O
The molecule is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-pseudaminic acid. It derives from a pseudaminate. It is a conjugate base of a CMP-pseudaminic acid.
SMILES: C(C=O)C(CO)C(=O)[O-]
The molecule is the conjugate base of 2-(hydroxymethyl)-4-oxobutanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 4-oxo monocarboxylic acid anion. It is a conjugate base of a 2-(hydroxymethyl)-4-oxobutanoic acid.
SMILES: CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)C(C)C)OC(=O)/C=C/C6=CC=CC=C6)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O
The molecule is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative and a dodecanoate ester. It derives from an isobutyric acid, a dodecanoic acid, a trans-cinnamic acid and a jalapinolic acid.
SMILES: CN(C)C[C@@H]1CCCC[C@]1(C2=CC(=CC=C2)OC)O
The molecule is a 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have S-configuration; the (S,S)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold lower analgesic potency than the (R,R)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a nicotinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist and a serotonin uptake inhibitor. It is a conjugate base of a (S,S)-tramadol(1+). It is an enantiomer of a (R,R)-tramadol.
SMILES: C/C=C/C1=CC(=C(C=C1)O)OC
The molecule is a phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group. It has a role as an allergen and a sensitiser. It derives from a guaiacol.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)CO)O)O
The molecule is a derivative of 17alpha-estradiol having beta-glucosiduronic acid and N-acetyl-beta-D-glucosaminyl groups attached at the 3- and 17-positions respectively. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate.
SMILES: CCC(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 short-chain, methyl-branched fatty acyl-CoA having 2-methylbutanoyl as the S-acyl group. It is a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a coenzyme A and a 2-methylbutyric acid. It is a conjugate acid of a 2-methylbutanoyl-CoA(4-).
SMILES: CC/C=C\\C[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\\CCCC(=O)O)O
The molecule is a member of the class of thromboxanes B that is (5Z,13E,17Z)-thromboxa-5,13,17-trien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has a role as a mouse metabolite and a human metabolite.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)CO)O)O
The molecule is an amino disaccharide comprising an N-acetyl-beta-D-glucosamine residue linked (1->3) to an N-acetyl-beta-D-galactosamine residue at the reducing end. It has a role as an epitope. It is an amino disaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OCCCN)CO)O)O
The molecule is an amino sugar phosphate that is alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate(1-).
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC
The molecule is a diacylglycerol 40:0 in which the acyl groups at positions 1 and 2 are octadecanoyl and docosanoyl respectively. It is a diacylglycerol 40:0 and a 1,2-diacyl-sn-glycerol. It derives from an octadecanoic acid and a docosanoic acid.
SMILES: CN[C@@H](CCCCN)C(=O)O
The molecule is a N-methyl-L-amino acid that is the N(alpha)-methyl derivative of L-lysine. It is a L-lysine derivative and a N-methyl-L-alpha-amino acid.
SMILES: C1C=CC2=CC=CC=C2O1
The molecule is a simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 3 and 4. It is a chromene and an organic heterobicyclic compound. It is a tautomer of a 4H-chromene.
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
The molecule is an N-acyl-D-glucosamine 1-phosphate where the N-acyl group is (R)-3-hydroxytetradecanoyl and carrying an additional (R)-3-hydroxytetradecanoyl group at the 3-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a lipid X(2-).
SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ibuprofen.
SMILES: CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O)O
The molecule is a C20 hydroxy fatty acid having (5S)-, (14R)- and (15S)-hydroxy groups as well as (6E)- (8Z)-, (10E)- and (12E)-double bonds. It has a role as a human metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a lipoxin B4(1-).
SMILES: CNCCCC(=O)C1=CN=CC=C1
The molecule is an aminoacylpyridine that is pyridine substituted at position 3 by a 4-(methylamino)butanoyl group. It is a pyridine alkaloid and an aminoacylpyridine. It is a conjugate base of a pseudooxynicotinium(1+).
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
SMILES: C[C@H](C(=O)O)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 the (R)-enantiomer of methylmalonyl-CoA. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a (R)-methylmalonyl-CoA(5-).
SMILES: CC(C)C[C@@H](/C=C/S(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CN3CCOCC3
The molecule is a dipeptide that is L-tryptophyl-L-leucinamide in which the N-terminal amino group has been converted to the corresponding (morpholin-4-yl)acetamide and in which one of the hydrogens attached to the nitrogen of the C-terminal amide has been replaced by a (1E)-5-methyl-1-(methylsulfonyl)hex-1-en-3-yl group. It is a selective proteasome inhibitor. It has a role as a proteasome inhibitor and an antimalarial. It is a dipeptide, a sulfone, a member of morpholines and a member of indoles. It derives from a Trp-Leu.
SMILES: C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@@]43C)O
The molecule is a 3-oxo-Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17 and a hydroxy group at position 9. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid and a 9-hydroxy steroid. It derives from an androst-4-ene-3,17-dione.
SMILES: C(CCCCCCCC(CC(=O)[O-])O)CCCCCCCO
The molecule is an omega-hydroxy fatty acid anion that is the conjugate base of 3,18-dihydroxyoctadecano (3,18-dihydroxystearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It derives from an octadecanoate. It is a conjugate base of a 3,18-dihydroxyoctadecanoic acid.
SMILES: C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)O)O2
The molecule is a polycyclic cage attached to a 2-carboxyethyl side chain. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ketone, a monocarboxylic acid, a cyclic ether and a polycyclic cage.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCC2=CC=CC=C2)O)O
The molecule is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 9-phenylnonyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.
SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]([C@@H]3O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@@H]([C@H](O[C@@H]([C@@H]5O)O1)CO)O)O)O)O)CO)O)O)O)O
The molecule is a cyclic tetrasaccharide constructed from four alpha-glucopyranosyl residues joined by alternate alpha-(1->6)- and alpha-(1->3)-linkages. It is a macrocycle and a tetrasaccharide. It derives from a nigerose and an isomaltose.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)O
The molecule is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 17 has been epimersied from beta- to alpha- configuration. It is a metabolite of estradiol and a selective estrogen receptor beta (ER-beta) agonist. It has a role as an estrogen receptor agonist, a human urinary metabolite and an estrogen. It is a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an estrane.
SMILES: O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Mg+2]
The molecule is a hydrate that is the heptahydrate form of magnesium sulfate. It has a role as a laxative and a cathartic. It is a magnesium salt and a hydrate. It contains a magnesium sulfate.
SMILES: CC(=O)NC1=CC=CC=C1
The molecule is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a phenyl group. It has a role as an analgesic. It is a member of acetamides and an anilide. It derives from an acetic acid.
SMILES: CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C=C(C=C4)O)O)C
The molecule is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has a role as an antiplasmodial drug. It derives from a hydride of a (R)-isoflavan.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCC)O
The molecule is a ceramide 1-phosphate that is the N-decanoyl derivative of sphingosine. It derives from a sphingosine and a decanoic acid. It is a conjugate acid of a N-decanoylsphingosine 1-phosphate(2-).
SMILES: C[C@H](CCC(=O)NCC(=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)O)C
The molecule is a bile acid glycine conjugate derived from ursoodeoxycholic acid. It has a role as a neuroprotective agent and a human blood serum metabolite. It is a bile acid glycine conjugate and a N-acylglycine. It derives from an ursodeoxycholic acid. It is a conjugate acid of a glycoursodeoxycholate.
SMILES: CCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acylcarnitine that is the O-heptanoyl derivative of carnitine. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a heptanoic acid.
SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCC(=O)[O-]
The molecule is a dicarboxylic acid monoanion that is the conjugate base of O-suberoylcarnitine; major spoecies at pH 7.3. It is a conjugate base of an O-suberoylcarnitine.
SMILES: C(=C/C(=C(\\C(=O)O)/N)/C(=O)O)\\C=O
The molecule is an oxo dicarboxylic acid that is but-2-enedioic acid substituted by an amino group at position 2 and a 3-oxoprop-1-enyl group at position 3. It has a role as a human metabolite. It is an amino dicarboxylic acid, an oxo dicarboxylic acid, a muconic semialdehyde and a non-proteinogenic alpha-amino acid. It derives from a butenedioic acid. It is a conjugate acid of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate and a 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-).
SMILES: CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
The molecule is a triglyceride obtained by acylation of the three hydroxy groups of glycerol by octanoic acid. Used as an alternative energy source to glucose for patients with mild to moderate Alzheimer's disease. It has a role as an anticonvulsant and a plant metabolite. It is a triglyceride and an octanoate ester.
SMILES: C[C@H](CCC(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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C
The molecule is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It derives from a 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)O)O
The molecule is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-D-galactosyl residue and an N-acetyl-beta-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2. It is an amino pentasaccharide, an amino oligosaccharide and a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc.
SMILES: CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2O)CCCCCO)O
The molecule is a hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 5 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a primary alcohol.
SMILES: C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCCCCCCC3=CC=CC=C3
The molecule is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
The molecule is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. It has a role as a hormone, an anticonvulsant, an immunological adjuvant, a radical scavenger, a central nervous system depressant, a human metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It derives from a tryptamine.
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=O)/C)/C
The molecule is an apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'-position. It is an enal and an apo carotenoid triterpenoid.
SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)O)OC
The molecule is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an (o-carboxybenzyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4,6-dimethoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (particularly as its methyl ester, bensulfuron-methyl) as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, an aromatic ether, a member of pyrimidines and a member of benzoic acids.
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC(C4O)O)O
The molecule is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,3-dihydroxy-2,3-dihydrobenzoic acid. It derives from a benzoyl-CoA and a 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is a conjugate acid of a 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-).
SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]
The molecule is an organic chloride salt. It has a role as a herbicide and a photosystem-I inhibitor. It contains a paraquat.
SMILES: C1CCCNCC1
The molecule is an azacycloalkane that is cycloheptane in which one of the carbon atoms is replaced by a nitrogen atom. It is a member of azepanes, an azacycloalkane and a saturated organic heteromonocyclic parent.
SMILES: CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)O)OC(=O)C
The molecule is a diterpene alkaloid and potent cardiotoxin that is found in the leaves and berries of the European yew (Taxus baccata). It has a role as a cardiotoxic agent. It is an enone, a carbotricyclic compound, an acetate ester, a secondary alcohol, a tertiary alcohol, a homoallylic alcohol, a diterpene alkaloid and a tertiary amino compound.
SMILES: C[C@@H]1[C@@H]([C@H](O[C@@H]1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C
The molecule is a lignan that consists of a 3,4-dimethyloxolane ring substituted by 4-hydroxyphenyl groups at positions 2 and 5 respectively (the 2S,3R,4S,5S-stereoisomer). Isolated from the roots of Krameria lappacea, it exhibits anti-inflammatory activity. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor, an anti-inflammatory agent and a plant metabolite. It is a lignan, a member of phenols and a member of oxolanes.
SMILES: C1=C(NC2=C(C(=C3C=C(N=C3C2=C1C(=O)O)C(=O)O)O)O)C(=O)O
The molecule is a pyrroloquinoline having hydroxy groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It is a tricarboxylic acid and a pyrroloquinoline cofactor. It is a conjugate acid of a pyrroloquinoline quinol(3-) and a pyrroloquinoline quinol(4-).
SMILES: [28Si]
The molecule is the stable isotope of silicon with relative atomic mass 27.9769265. The most abundant (92.23 atom percent) isotope of naturally occurring silicon.