jablonkagroup/chebi_20 huggingface dataset:
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)/C=C/CCC(=O)O)O
The molecule is a 2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the enoic carboxy group of hex-2-enedioic acid. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a 2-hexenedioic acid. It is a conjugate acid of a 2,3-didehydroadipoyl-CoA(5-).
SMILES: C[NH+]1CCC=C1C2=CNC(=O)C=C2
The molecule is an organic cation obtained by protonation of the tertiary amino function of 6-hydroxy-N-methylmyosmine; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6-hydroxy-N-methylmyosmine.
SMILES: C(CCNCC(=O)O)C[C@@H](C(=O)O)N
The molecule is an L-lysine derivative with a carboxymethyl substituent at the N(6)-position. It has a role as an antigen. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the (omega-1)-hydroxy group of (3R,21R)-3,21-dihydroxydocosanoic 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 an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R,21R)-3,21-dihydroxybehenic acid.
SMILES: C1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2
The molecule is an alpha-diketone that is ethane-1,2-dione substituted by phenyl groups at positions 1 and 2 respectively. It is an alpha-diketone and an aromatic ketone.
SMILES: CCCCCCCCCC/C=C\\CCCCCCCCCC(=O)OCC
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (11Z)-docosenoic acid with the hydroxy group of ethanol. It derives from a cetoleic acid.
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O
The molecule is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of flavin mononucleotide (FMN). Major species at pH 7.3. It has a role as a coenzyme, a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FMN.
SMILES: C(CCCCCCCC(=O)O)CCCCCCC(=O)O
The molecule is an alpha,omega-dicarboxylic acid that is the 1,14-dicarboxy derivative of tetradecane. It has a role as a human metabolite. It is a conjugate acid of a hexadecanedioate(2-).
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O)O)O
The molecule is a lactose phosphate in which a single monophosphate substituent is placed at position 6 on the galactose ring of lactose. It has a role as a mouse metabolite. It derives from a lactose. It is a conjugate acid of a lactose 6-phosphate(2-).
SMILES: COC1=C(C=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)F)F
The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 4-sulfamoylphenyl, difluoromethyl and 3-fluoro-4-methoxyphenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazoles, an organofluorine compound and a sulfonamide.
SMILES: CC(CCC(=O)O)C(=O)O
The molecule is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. It has a role as a mammalian metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-methylglutarate(2-).
SMILES: C(C(CCl)O)C(=O)C(=O)O
The molecule is a monocarboxylic acid that is the 5-chloro derivative of 4-hydroxy-2-oxopentanoic acid. It has a role as a metabolite. It is an organochlorine compound, a 2-oxo monocarboxylic acid and a 4-hydroxy monocarboxylic acid. It derives from a 4-hydroxy-2-oxopentanoic acid.
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-]
The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of clorazepic acid. It is a conjugate base of a clorazepic acid.
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](OC([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O)O
The molecule is a branched amino tetrasaccharide consisting of N-acetyl-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. It has a role as an antigen. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
SMILES: C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
The molecule is a glycosyloxyisoflavone that is 7-hydroxyisoflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It derives from a 7-hydroxyisoflavone.
SMILES: C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)O
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin J acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin J acid.
SMILES: C/C/1=C\\CC/C(=C/C2C(C2(C)C)CC/C(=C/CC1)/C)/C
The molecule is a diterpene comprising bicyclo[12.1.0]pentadeca-2,6,10-triene having three methyl substituents located at the 3-, 7- and 11-positions as well as gem-dimethyl groups at the 15-position. It has a role as an antifungal agent. It derives from a hydride of a casbane.
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 a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of tetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antibacterial drug, an antimicrobial agent, an antiprotozoal drug and a protein synthesis inhibitor. It is a zwitterion and an a tetracycline zwittterion. It is a conjugate base of a tetracycline. It is a conjugate acid of a tetracycline(1-).
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)OC(=O)C)O)OC(=O)C
The molecule is a glycosyloxyisoflavone that is the 2'',4'',6''-O-triacetyl- derivative of glycitin. It has a role as a plant metabolite. It is an acetate ester, a hydroxyisoflavone, a methoxyisoflavone, a glycosyloxyisoflavone and a monosaccharide derivative. It derives from a glycitin.
SMILES: CCCCCCCCCC(=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@@H](C)CC)O)OC(=O)/C=C/C6=CC=CC=C6)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, a resin glycoside and a decanoate ester. It derives from a decanoic acid, a (S)-2-methylbutyric acid, a jalapinolic acid and a trans-cinnamic acid.
SMILES: CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N
The molecule is a sulfonamide formed by condensation of the carboxylic group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of 2-methyl-2,3-dihydro-1H-indol-1-amine. It has a role as an antihypertensive agent and a diuretic. It is a member of indoles, an organochlorine compound and a sulfonamide. It derives from a benzamide.
SMILES: CCCCCCCCCCCCCCC(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 a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxypalmitic acid. It is a conjugate acid of a 2-carboxypalmitoyl-CoA(5-).
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-tryptophan. It derives from a L-glutamine and a L-tryptophan.
SMILES: C1=CC(=O)NC=C1C(=O)O
The molecule is a monohydroxypyridine that is the 6-hydroxy derivative of nicotinic acid. It has a role as a metabolite and a mouse metabolite. It derives from a nicotinic acid. It is a conjugate acid of a 6-hydroxynicotinate(1-).
SMILES: CCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a wax ester obtained by the formal condensation of the carboxy group of oleic acid with the hydroxy group of decanol. It derives from an oleic acid and a decan-1-ol.
SMILES: C1=CC=C(C=C1)[N+]2=C3C=C(C4=C(C3=NC5=CC=CC=C52)C=CC(=C4)S(=O)(=O)[O-])NC6=CC=C(C=C6)S(=O)(=O)[O-]
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-phenyl-5-[(4-sulfophenyl)imino]-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid. It is a conjugate base of an azocarmine G free acid.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C
The molecule is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a human metabolite and a mouse metabolite.
SMILES: C1=C(NC(=O)NC1=O)[O-]
The molecule is an organic anion obtained by removal of one of the methylene protons from barbituric acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a barbituric acid.
SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C)O
The molecule is a 3-oxo Delta(4)-steroid that is pregna-4,6-diene-3,20-dione substituted by a hydroxy group at position 17. It has a role as a contraceptive drug, an antineoplastic agent, an appetite enhancer, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(NP(=O)([O-])[O-])[O-])O)O)N=C(NC2=O)N
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of guanosine 5'-[beta,gamma-imido]triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of a guanosine 5'-[beta,gamma-imido]triphosphate.
SMILES: CC(=O)N[C@@H](CC1=CN(C=N1)C)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-1-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a N-acetyl-1-methyl-L-histidine.
SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
The molecule is the methyl ester of tribenuron. It has a role as a herbicide. It is a methoxy-1,3,5-triazine, a N-sulfonylurea and a methyl ester. It derives from a tribenuron.
SMILES: C[C@H]1CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C[C@H]([C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)OC(=O)C)C
The molecule is a withanolide that is (22R,25S)-22,26-epoxycholest-4-en-26-one substituted by an oxo group at position 3 and an alpha-acetoxy group at position 11. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, a cholestanoid, an enone, an organic heterotetracyclic compound, a withanolide and an acetate ester.
SMILES: CC1(C2=C(C3=C(N2)C=C(C=C3)O)C(=O)C1=O)C
The molecule is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 6, geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, an organic heterotricyclic compound, a member of phenols, an alpha-diketone and an aromatic ketone.
SMILES: C1=CC2=C(C(=C1)O)N=CC=C2
The molecule is a monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 8. Its fungicidal properties are used for the control of grey mould on vines and tomatoes. It has a role as an antibacterial agent, an iron chelator, an antiseptic drug and an antifungal agrochemical. It derives from a hydride of a quinoline.
SMILES: CC(C)C1=CC=C(C=C1)NC(=O)N(C)C
The molecule is a member of the class of phenylureas that is 1,1-dimethylurea substituted by a p-cumenyl group at position 3. A selective, systemic herbicide used to control annual grasses and broadleaf weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical.
SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
The molecule is a 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has S configuration at positions 2 and 4. It is an enantiomer of a (2R,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine.
SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-leucine. It derives from a L-asparagine and a L-leucine.
SMILES: CCC1C=[N+]2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC
The molecule is an organic cation which is an intermediate in the biosynthetic pathway leading to the synthesis of the monoterpenoid indole alkaloids, catharanthine and tabersonine. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, an acetate ester and an organic cation.
SMILES: CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O
The molecule is a monocarboxylic acid that is 1-benzylidene-1H-indene which is substituted at positions 2, 3, and 5 by methyl, carboxymethyl, and fluorine respectively, and in which the phenyl group of the benzylidene moiety is substituted at the para position by a methylsulfinyl group. It is a prodrug for the corresponding sulfide, a non-steroidal anti-inflammatory drug, used particularly in the treatment of acute and chronic inflammatory conditions. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antineoplastic agent, a non-narcotic analgesic, an antipyretic, an analgesic, a prodrug, a tocolytic agent and an apoptosis inducer. It is a sulfoxide, a monocarboxylic acid and an organofluorine compound. It derives from an acetic acid.
SMILES: CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a phosphatidylcholine 36:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-hexadecenoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and an arachidonic acid.
SMILES: C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCN
The molecule is a member of maleimides and a member of indoles. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It derives from a maleimide.
SMILES: CCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C\\C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C
The molecule is a retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 11-cis-retinol. It is a tetradecanoate ester and a retinyl ester. It derives from an 11-cis-retinol.
SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3
The molecule is a member of the class of benzimidazoles that is fenbendazole in which the sulfur has been oxidised to the corresponding sulfoxide. It has a role as an antinematodal drug. It is a sulfoxide, a member of benzimidazoles and a carbamate ester. It derives from a fenbendazole.
SMILES: CCC(C)C(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)C)C)C
The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an isovaleric acid.
SMILES: C([C@@H](C(=O)O)N)SP(=O)(O)O
The molecule is a phosphoamino acid consisting of L-cysteine carrying an S-phospho substituent. It is a phosphoamino acid, an organic thiophosphate and a S-substituted L-cysteine.
SMILES: C1=CC=C(C(=C1)C(=O)C[N+](=O)[O-])OC(F)(F)F
The molecule is ethanone substituted at C-1 by a (2-trifluoromethoxyphenyl group and at C-2 by a nitro group. It is a C-nitro compound and an organofluorine compound.
SMILES: CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H](N5)C(=O)[O-])C)CCC(=O)[O-])/C(=O)C4=O)C
The molecule is a dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of oxidized dinoflagellate luciferin. It is a conjugate base of an oxidized dinoflagellate luciferin.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
The molecule is a prostaglandins E. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an anticoagulant and a human metabolite. It is a conjugate acid of a prostaglandin E1(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]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O)O)O)O
The molecule is dianion of alpha,alpha-trehalose 6-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate base of an alpha,alpha-trehalose 6-phosphate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1[Se]SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CO)O)O
The molecule is a glutathione conjugate obtained by formation of a thioselenide link between the thiol group of glutathione and the selenol group of 1-seleno-N-acetyl-D-galactosamine. It has a role as a human xenobiotic metabolite. It is an organoselenium compound, a thioselenide, a glutathione conjugate and a monosaccharide derivative. It derives from a N-acetyl-beta-D-galactosamine.
SMILES: CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
The molecule is the diisononyl ester of benzene-1,2-dicarboxylic acid. It has a role as a plasticiser. It is a phthalate ester and a diester.
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)O)CO)O)CO)O)O
The molecule is an amino disaccharide that is alpha-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-glucose.
SMILES: C1CCC(C1)(C(=O)O)N
The molecule is a non-proteinogenic alpha-amino acid that is cyclopentane substituted at position 1 by amino and carboxy groups. It has a role as an EC 2.5.1.6 (methionine adenosyltransferase) inhibitor.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCC/C=C\\CCCCCCCC)O
The molecule is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a N-oleoylsphingosine 1-phosphate(2-).
SMILES: C([C@H]([C@H](C=O)O)O)OP(=O)([O-])[O-]
The molecule is an erythrose phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a D-erythrose. It is a conjugate base of a D-erythrose 4-phosphate.
SMILES: C1=C(C=C(C(=C1Cl)O)Cl)Cl
The molecule is a trichlorophenol with phenolic substituents on positions 2, 4 and 6. It has a role as a carcinogenic agent. It is a conjugate acid of a 2,4,6-trichlorophenolate.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)[O-]
The molecule is a unsaturated fatty acid anion that is the conjugate base of erucic acid, formed by deprotonation of the carboxylic acid group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion and a docosenoate. It is a conjugate base of an erucic acid.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC
The molecule is an alkylglycerol that is 1-palmityl-2-methyl-sn-glycerol carrying an additional oleoyl substituent at position 3. It is an alkylglycerol and a monoacylglycerol. It derives from an oleic acid.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:6. It derives from an alpha-linolenic acid and an all-cis-icosa-8,11,14-trienoic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
The molecule is a trisaccharide consisting of beta-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic linkages. It derives from an alpha-lactose.
SMILES: CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC(=C(C=C5NC4=C(C2)C(=O)OC)OC)O
The molecule is an indole alkaloid that is the 14-15-dihydro derivative of jerantinine A. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an indole alkaloid, an aromatic ether, a member of phenols, a methyl ester and an organic heteropentacyclic compound. It derives from a jerantinine A.
SMILES: CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CCC(=O)[C@H]1OC)C=O
The molecule is a cyclic ketone and a ketoaldehyde. It has a role as an angiogenesis inhibitor. It derives from a cyclohexanone and a fumagalone.
SMILES: C(CC(=O)O)/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO
The molecule is a HDoHE obtained by hydroxylation at position 2 of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a hydroxydocosahexaenoic acid and a homoallylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@@H](C(O8)O)O)O)O)O)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O
The molecule is a linear octasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6).
SMILES: CC
The molecule is an alkane comprising of two carbon atoms. It has a role as a refrigerant and a plant metabolite. It is a gas molecular entity and an alkane.
SMILES: C/C=C/C(=O)O[C@@H]1C[C@H](OC(=O)C2C(O2)/C=C/[C@@H]1O)C
The molecule is a 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8, with further acylation of the hydroxy group at position 8 by a but-2-enoyl group. Multiplolide B was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. The epoxide group has cis-configuration, but its configuration relative to the other substituents was not established. It has a role as a metabolite and an antifungal agent. It is a lactone, an epoxide and a secondary alcohol.