jablonkagroup/chebi_20 huggingface dataset:
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 N-acylglycinate that is the conjugate base of glycoursodeoxycholic acid. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a glycoursodeoxycholic acid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCCCC(=O)[O-]
The molecule is a docosanoid anion that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid.
SMILES: C=CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O
The molecule is a disaccharide derivative that is beta-D-apiofuranosyl-(1->6)-D-glucopyranose with a 4-(prop-2-en-1-yl)phenyl group substituent. It has a role as a metabolite. It derives from a beta-D-apiofuranosyl-(1->6)-D-glucopyranose.
SMILES: [Be]=O
The molecule is a beryllium molecular entity consisting of beryllium (+2 oxidation state) and oxide in the ratio 1:1. In the solid state, BeO adopts the hexagonal wurtzite structure form while in the vapour phase, it is present as discrete diatomic covalent molecules. It has a role as a carcinogenic agent. It is a beryllium molecular entity and a metal oxide.
SMILES: C1=CC(=C(C=C1C[C@H](C(=O)[O-])OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
The molecule is a stereoisomer of rosmarinate having (R)-configuration. It has a role as a plant metabolite. It is a conjugate base of a (R)-rosmarinic acid.
SMILES: CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1N)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
The molecule is a UDP-amino sugar consisting of UDP-D-glucosamine having a (3R)-3-hydroxytetradecanoyl group attached at the 3-position of the glucosamine ring. It is a conjugate acid of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-).
SMILES: C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O
The molecule is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3', 4' and 7. It is found in Acacia mearnsii, Vernonia anthelmintica and Dalbergia odorifera and has a protective affect against oxidative stress-induced mitochondrial dysfunction. It has a role as an antioxidant, a protective agent and a metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC2=CC=CC=C2)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is a glycodihydroceramide having a 6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has a role as an epitope. It derives from an alpha-D-galactose.
SMILES: C[C@@H]1[C@H]2[C@@H]([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)N(C)C)O
The molecule is tetracycline in which the 5beta-hydrogen is replaced by a hydroxy group, while the 6alpha-hydroxy group is replaced by hydrogen. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug and an antimalarial.
SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O
The molecule is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-glutamic acid. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of a coenzyme gamma-F420-2(5-) and a coenzyme gamma-F420-2(4-).
SMILES: CCC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
The molecule is a hydroxycoumarin that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenylpropyl group. It has a role as an anticoagulant and an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor.
SMILES: CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/CC/C=C(\\C)/CCCC(C)(C)O)/C)/C)/C)C
The molecule is a carotenol obtained by formal hydration across the double bonds a position 1 of neurosporene. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a neurosporene.
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)O)O
The molecule is a glycosylrhamnose consisting of alpha-L-rhamnose having an alpha-D-glucosyl residue attached at the 3-position. It has a role as an epitope.
SMILES: C1=CC2=C(C=C1OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC=C2C(=O)O
The molecule is an indolyl carbohydrate that is 6-hydroxyindole-3-carboxylic acid in which the hydroxy group is substituted by a D-glucosyl residue. It has a role as a metabolite. It is an indolyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid.
SMILES: C1C2C(C=CC1(CC(O2)C(=O)[O-])C(=O)[O-])O
The molecule is transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate. It is a conjugate base of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H](CO)[C@H]([C@H]([C@@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O
The molecule is a glycosyl alditol that is D-galactitol in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively.
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N
The molecule is a polyether that consists of a poly(ethylene glycol) chain with an indol-3-yl-butanamido group at one end and a multifunctionalised alkyl group, in turn containing nitrofuran and amido moieties, at the other. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.
SMILES: C1=C(C=C(C(=C1O)[O-])Br)C(=O)O
The molecule is a dihydroxybenzoate that is the conjugate base of 3-bromo-4,5-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-bromo-4,5-dihydroxybenzoic acid.
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)O)O)O
The molecule is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-alpha-D-glucosamine.
SMILES: CC(=CCC/C(=C/CC/C(=C/C[C@H](/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)/C)/C)C
The molecule is a triterpenoid that is squalene substituted at position 12 by a hydroxy group (the R-enantiomer). It has a role as a bacterial metabolite. It is a triterpenoid and a secondary alcohol. It derives from a hydride of a squalene.
SMILES: C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)O)N
The molecule is a tetrapeptide composed of an L-alanyl, two L-asparagyl units, and an L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine and a L-proline.
SMILES: CCCCCC/C=C\\CCCCCCC[C@H](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)O
The molecule is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z)-3-hydroxyoctadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,11Z)-3-hydroxyoctadecenoyl-CoA.
SMILES: CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CO1)C)Cl
The molecule is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. Isolated from Chaetomium globosum, it exhibits natifungal activity against plant pathogenic fungi. It has a role as an antifungal agent and a Chaetomium metabolite. It is an azaphilone, a gamma-lactone, an organochlorine compound, an enone, a secondary alcohol, a beta-hydroxy ketone and an organic heterotricyclic compound.
SMILES: C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
The molecule is an amygdalin in which the stereocentre on the cyanohydrin function has R-configuration. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It derives from a (R)-mandelonitrile.
SMILES: CC1(OC[C@@H]2CC3=CC(=C(C(=C3[C@@H]([C@H]2CO1)C4=CC(=C(C(=C4)OC)O)OC)OC)O)OC)C
The molecule is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, an organic heterotricyclic compound, an oxacycle, a dimethoxybenzene and a member of phenols.
SMILES: CC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)C(=O)OC)O
The molecule is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a methyl group at position 6 and an oxo group at position 9. It has been isolated from Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a carboxylic ester and a polyphenol.
SMILES: CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)C
The molecule is a ribonucleoside triphosphate oxoanion obtained by deprotonation of the three diphosphate OH groups of N(6)-(dimethylallyl)adenosine 5'-diphosphate. It is a conjugate base of a N(6)-(dimethylallyl)adenosine 5'-diphosphate.
SMILES: C1=CC(=C(C=C1O)[O-])C2=COC3=C(C2=O)C=CC(=C3)O
The molecule is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxydaidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an anti-inflammatory agent. It is a conjugate base of a 2'-hydroxydaidzein.
SMILES: C1=CC=C(C=C1)[Sb+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
The molecule is a polyatomic cation consisting of four phenyl groups attached to stibonium. It derives from a hydride of a stibonium.
SMILES: CC(C(=O)O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O
The molecule is a purine 2'-deoxyribonucleoside consisting of 2'-deoxyguanosine having a 1-carboxyethyl group attached at the N(2)-position. It derives from a 2'-deoxyguanosine.
SMILES: CN1C=CC(=C(C1=O)C(=O)[O-])OC
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid.
SMILES: CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)[NH+](C)C)O)CC=O)C)\\C)C
The molecule is an organic cation that is the conjugate acid of 5-O-beta-D-mycaminosyl-20-oxotylactone, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 5-O-beta-D-mycaminosyl-20-oxotylonolide.
SMILES: CC(=CCC1=C2C(=C(C(=C1O)O)O)OC3=CC4=C(CC(O4)C(=C)C)C(=C3C2=O)O)C
The molecule is an organic heterotetracyclic compound that is 2,3-dihydro-5H-furo[3,2-b]xanthen-5-one substituted by hydroxy groups at positions 4, 7, 8 and 9, an isoprenyl group at position 6 and a prop-1-en-2-yl group at position 2. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol and a cyclic ether.
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
The molecule is a 1-acyl-sn-glycerol 3-phosphate having lauroyl (dodecanoyl) as the 1-O-acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a dodecanoate ester. It is a conjugate acid of a 1-lauroyl-sn-glycerol 3-phosphate(2-).
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-]
The molecule is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17beta-estradiol 3-sulfate; major species at pH 7.3. It is a conjugate base of a 17beta-estradiol 3-sulfate.
SMILES: C([C@H]([C@@H](C(=O)O)N)O)F
The molecule is a fluoroamino acid, a non-proteinogenic L-alpha-amino acid and a L-threonine derivative. It is a tautomer of a 4-fluoro-L-threonine zwitterion.
SMILES: C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-]
The molecule is an arenesulfonate arising from deprotonation of the sulfo groups of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It is a conjugate base of a 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It derives from a hydride of a stilbene.
SMILES: C[As+](C)(C)CCO
The molecule is an arsonium ion that is choline in which the central nitrogen has been replaced by arsenic. It has a role as a marine metabolite, a xenobiotic and a human urinary metabolite. It is an arsonium ion and an organoarsenic compound.
SMILES: O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[Al+3]
The molecule is a hydrate resulting from the the formal combination of anhydrous aluminium sulfate with approximately 18 mol eq. of water. The commercial product usually contains 5-10% less water than theory. It is one of the commonest hydrates of aluminium sulfate. It is a hydrate and an aluminium sulfate. It contains an aluminium sulfate (anhydrous).
SMILES: C/C=C(\\C)/[C@@H]1C=C[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@@H]1/C(=C/3\\C(=O)[C@H](NC3=O)C[C@](C)(C(=O)O)O)/O)C)C
The molecule is a member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has a role as a chemokine receptor 5 antagonist and a Chaetomium metabolite. It is a carbobicyclic compound, an enol, a monocarboxylic acid, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes.
SMILES: CC1=CC(=C(C(=C1)C)C[C@H](C(=O)O)N)C
The molecule is a 2,4,6-trimethylphenylalanine that has D-configuration at the 2-position. It is a 2,4,6-trimethylphenylalanine and a D-phenylalanine derivative. It is an enantiomer of a L-2,4,6-trimethylphenylalanine.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO)CO
The molecule is a 2-monoglyceride where the acyl group is (9Z)-octadecenoyl. It is a monooleoylglycerol and a 2-acylglycerol 18:1. It derives from an oleic acid.
SMILES: CC(CC(=O)[C@H]1C(O1)(C)C)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C
The molecule is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 13-hydroxyoctadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 13-(octadecanoyloxy)octadecanoate.
SMILES: C1[C@@H](C=CC=C1C(=O)O)N
The molecule is the (S)-enantiomer of gabaculine. It has a role as a bacterial metabolite and an EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor. It is an enantiomer of a (R)-gabaculine.
SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)OS(=O)(=O)[O-]
The molecule is a steroid sulfate oxoanion that is the conjugate base of 16alpha-hydroxydehydroepiandrosterone 3-sulfate, arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is a conjugate base of a 16alpha-hydroxydehydroepiandrosterone 3-sulfate.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O
The molecule is a purine ribonucleoside 5'-diphosphate having xanthosine as the nucleobase. It has a role as an Escherichia coli metabolite. It is a xanthosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of a XDP(3-).
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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)O)O)NC(=O)C)O
The molecule is an amino oligosaccharide that is a branched pentadecasaccharide derivative comprising N-glycoloylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in bovine thyroglobulin. It is an amino oligosaccharide, a glucosamine oligosaccharide and a N-glycan derivative.
SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)C(C)(C)C=C)O)C
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2', a prenyl group at position 8 and a dimethylallyl group at position 5'. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite.
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N
The molecule is a dipeptide composed of L-phenylalanine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-histidine. It is a tautomer of a Phe-His zwitterion.
SMILES: C/C=C\\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]([C@@H]3N(C5=CC=CC=C45)C(=O)C)CO
The molecule is a monoterpenoid indole alkaloid with formula C21H26N2O2, isolated from several species of Strychnos. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a primary alcohol, a tertiary amino compound, an organic heteropentacyclic compound and a member of acetamides.
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)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
The molecule is a branched trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosyl residue at the 3-position. It has a role as an epitope.
SMILES: C1=C(C=C(OC1=O)CC(=O)CCCCCCCCCCCCCCCO)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 17-hydroxy-2-oxoheptadecyl group. It is a primary alcohol and a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one.
SMILES: CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]
The molecule is the conjugate base of adenosylcobalamin 5'-phosphate, formed by loss of two protons from the 5'-phosphate group. It is an organophosphate oxoanion and an alkylcob(III)alamin. It is a conjugate base of an adenosylcobalamin 5'-phosphate.
SMILES: C/C(=C\\CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)/CCC3C(=C)CCCC3(C)C
The molecule is a triterpenoid alcohol that is a constituent of ambergris, an intestinal secretion of the sperm whale Physeter catodon. It has a role as a hypoglycemic agent and a mammalian metabolite. It is a triterpenoid and a tertiary alcohol.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=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 (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is an unsaturated fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA(4-).
SMILES: C(/C(=C\\C(=O)O)/C(=O)O)C(=O)O
The molecule is the trans-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a trans-aconitate(3-).
SMILES: C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F
The molecule is a benzoxazine that is N-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-3(4H)-one which is substituted at position 6 by a 1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl group and at position 7 by a fluorine. A protoporphyrinogen oxidase inhibitor, it is used for the control of weeds in soya, peanuts, and a variety of vegetable and fruit crops. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a teratogenic agent. It is a benzoxazine, a terminal acetylenic compound, a dicarboximide and an organofluorine compound.
SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9E)-octadecenoyl. It has a role as a mouse metabolite.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)N=C(NC2=O)N
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-D-mannuronic acid; major species at pH 7.3. It is a conjugate base of a GDP-D-mannuronic acid.
SMILES: CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
The molecule is a dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. It has a role as an environmental contaminant and a xenobiotic. It is an aromatic amide, a member of monofluorobenzenes, a statin (synthetic), a dihydroxy monocarboxylic acid and a member of pyrroles. It derives from a heptanoic acid. It is a conjugate acid of an atorvastatin(1-).
SMILES: C=CC[C@@H]1[C@H](C=C[C@@H]2[C@@H](O1)C=C[C@@H]3[C@@H](O2)C[C@@H]4[C@@H](O3)[C@@H]([C@@H]5[C@@H](O4)CC=C[C@@H](O5)/C=C/[C@@H](CO)O)O)O
The molecule is a polycyclic ether comprising a linear sequence of five trans-fused oxacycles (three oxepines and two pyrans) which corresponds to the ABCDE ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heteropentacyclic compound.
SMILES: C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C
The molecule is a 3beta-hydroxy steroid that is cathasterone which is lacking the oxo substituent at position 6. It is a 22-hydroxy steroid, a 3beta-hydroxy steroid and a brassinosteroid. It derives from a cathasterone. It derives from a hydride of a 5alpha-campestane.