jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)OC[C@@H]5[C@@H]([C@@H]([C@H]([C@H](O5)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)O
The molecule is beta-D-Gal-(1->3)-{alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc in which the anomeric configuration of the GalNAc residue at the reducing end is alpha. It is a beta-D-Galp-(1->3)-{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc and a glucosamine oligosaccharide.
SMILES: CC(=O)NC(CCCNC(=O)N)C(=O)O
The molecule is an N-acetyl-amino acid that is the N(alpha)-acetyl derivative of citrulline. It is a member of ureas, a monocarboxylic acid and a N-acetyl-amino acid. It derives from a citrulline.
SMILES: CC(=O)OCCCC1=CC2=C(C=C1)OC(=C2)C3=CC4=C(C=C3)OCO4
The molecule is an acetate ester of 7-demethoxylegonol that has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is an acetate ester, a member of benzodioxoles and a member of 1-benzofurans. It derives from an egonol acetate. It derives from a hydride of a 1-benzofuran.
SMILES: CC(C)CC(=O)N(C)CC(=O)O
The molecule is an N-acyl-amino acid resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of sarcosine. It has a role as a human blood serum metabolite. It is a glycine derivative, a N-acyl-amino acid and a tertiary carboxamide.
SMILES: C[C@@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)COC)OC)NC(=O)C)O)O
The molecule is an amino disaccharide consisting of N-acetyl-6-O-methyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.
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]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@@]78[C@@H]9CC(CC[C@]9(CO7)[C@@H](C[C@]8([C@@]6(CC[C@H]5C4(C)C)C)C)O)(C)C)C)CO)O)O)O)O)O
The molecule is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap moiety attached at position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a trisaccharide derivative, a bridged compound, a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.
SMILES: CC(C)[C@@H]1[C@@H]2[C@@H]([C@H]3CC(=C)[C@H](CC[C@@]([C@@H]2O3)(C)OC(=O)C)O)[C@]4(CO4)[C@H]([C@H]1OC(=O)C)OC(=O)C
The molecule is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, a eunicellin diterpenoid, a macrocycle, an oxacycle and an epoxide.
SMILES: C1=CC(=CC=C1C2=C([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O
The molecule is a chromenol that is 2-(4-hydroxyphenyl)-4H-1-benzopyran carrying four additional hydroxy substituents at positions 3, 4, 5 and 7. It is a chromenol, an enol, a polyphenol and a secondary allylic alcohol. It is a conjugate acid of a (4S)-2,3-dehydroleucopelargonidin(1-).
SMILES: CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)O
The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a 3-hydroxy-3-methylbutyl group at position 8. It is a hydroxyisoflavanone and a tertiary alcohol. It derives from a kievitone.
SMILES: COC1=C(C=CC(=C1)CC=C)O
The molecule is a phenylpropanoid formally derived from guaiacol with an allyl chain substituted para to the hydroxy group. It has a role as an allergen, a plant metabolite, a human blood serum metabolite and a sensitiser. It is a phenylpropanoid, a monomethoxybenzene and a member of phenols. It derives from a guaiacol.
SMILES: C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N
The molecule is a tripeptide composed of L-alanine, glycine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-proline.
SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=C(C(=O)[C@H]([C@@]4(CC3)C)C5=COC=C5)O)C)C
The molecule is a limonoid that is azadiradione substituted by a hydroxy group at position 15. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and an enol. It derives from an azadiradione.
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCSSCCS(=O)(=O)O)OP(=O)(O)O
The molecule is an organic disulfide and a S-substituted coenzyme M. It derives from an O-phospho-L-threonine. It is a conjugate acid of a CoM-S-S-CoB(4-).
SMILES: CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N
The molecule is a tetrapeptide comprising (2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl, L-valyl, L-valyl and L-aspartic acid units joined in sequence It has a role as a protease inhibitor and an EC 3.4.11.* (aminopeptidase) inhibitor.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(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
The molecule is dianion of CMP-N-acetyl-beta-neuraminate arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CMP-N-acetyl-beta-neuraminic acid.
SMILES: C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/C[N+]3=C(C4=C(N=C3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N)/C)CCCC2(C)C
The molecule is an organic cation that is adenosine alkylated at position N1 by a tuberculosinyl group. It has a role as a bacterial metabolite. It derives from an adenosine and a tuberculosinol.
SMILES: C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
The molecule is a cholestanoid that is cholest-4-en-26-oic acid substituted by an alpha-hydroxy group at position 7 and an oxo group at position 3. It is an intermediate metabolite in the bile acid synthesis. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a cholestanoid, a steroid acid and a monocarboxylic acid. It is a conjugate acid of a 7alpha-hydroxy-3-oxo-4-cholestenoate.
SMILES: [C@H]1([C@H](C([C@H]([C@@H](C1[NH3+])O)O)OP(=O)([O-])[O-])O)O
The molecule is an inositol phosphate oxoanion that is the conjugate base of 1-amino-1-deoxy-scyllo-inositol 4-phosphate, arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-amino-1-deoxy-scyllo-inositol 4-phosphate.
SMILES: C1=CC=C(C=C1)CC=NC2=C(C=C(C(=C2)C[C@@H](C(=O)O)N)O)O
The molecule is an imine that is L-tyrosine bearing an additional hydroxy substituent at position 2 as well as a (2-phenylethylidene)amino substituent at position 5. It has a role as a metabolite. It is a L-tyrosine derivative, an imine and a non-proteinogenic L-alpha-amino acid. It derives from a 2-phenylethylamine.
SMILES: C1CCNCC1
The molecule is an azacycloalkane that is cyclohexane in which one of the carbons is replaced by a nitrogen. It is a metabolite of cadaverine, a polyamine found in the human intestine. It has a role as a reagent, a protic solvent, a base, a catalyst, a plant metabolite, a human metabolite and a non-polar solvent. It is a saturated organic heteromonocyclic parent, an azacycloalkane, a secondary amine and a member of piperidines. It is a conjugate base of a piperidinium.
SMILES: C1=CC=C(C(=C1)S(=O)(=O)O)S(=O)(=O)O
The molecule is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 2 respectively.
SMILES: C[C@H](CCC(=C)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
The molecule is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 3 and 25, a methylidene group at position 24 and an oxo group at position 7. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a secondary alcohol and a tertiary alcohol.
SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)N
The molecule is one of the primary forms of gastrin that is a 14-membered peptide consisting of Trp, Leu, Glu, Glu, Glu, Glu, Glu, Ala, Tyr, Gly, Trp, Met, Asp and Phe residues joined in sequence. It is a gastrin and a peptidyl amide.
SMILES: C1CNC[C@H]([NH2+]1)C(=O)[O-]
The molecule is zwitterionic form of (S)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group. It is a conjugate acid of a (S)-piperazine-2-carboxylate. It is a tautomer of a (S)-piperazine-2-carboxylic acid.
SMILES: C=C(CCO)CO
The molecule is a glycol that is 1,4-butanediol substituted at position 2 by a methylidene group. It is a glycol, a primary allylic alcohol and a homoallylic alcohol.
SMILES: CC1=CC(=CC(=C1C2=C(C3=C(C=C2O)OC4=CC(=O)C=C(C4=N3)C)C)O)O
The molecule is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying additional hydroxy and 2,4-dihydroxy-6-methylphenyl substituents at positions 7 and 8 respectively. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a member of resorcinols and a polyphenol.
SMILES: COC1=C(C=C2CN3CC[C@]4([C@@H]3CC(=O)C=C4)C2=C1)O
The molecule is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aS,10bR-diastereomer). It has a role as a plant metabolite. It is an aromatic ether, an isoquinoline alkaloid, an organic heterotetracyclic compound, a member of phenols, an enone, a cyclic ketone, a bridged compound and a tertiary amino compound. It is a conjugate base of a (4aS,10bR)-noroxomaritidine(1+). It is an enantiomer of a (4aR,10bS)-noroxomaritidine.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H](C=O)O)O)O)O)O
The molecule is a glycosylarabinose consisting of aldehydo-D-arabinose having a beta-D-galactopyranosyl residue at the 3-position. It is a tautomer of a beta-D-Gal-(1->3)-D-Ara.
SMILES: COC1=C(C=C(C(=C1)C/C=C\\CC2=CC(=C(C(=C2)O)Br)O)O)Br
The molecule is an organobromine compound that is 2-bromobenzene-1,3-diol substituted at position 5 by a (2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl group. It is isolated from the Red Sea alga Colpomenia sinuosa and exhibits cytotoxicity towards P388, A549, HT-29 and CV-1 tumor cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, an organobromine compound and an aromatic ether.
SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
The molecule is a trimethoxyflavone that is flavone substituted by hydroxy groups at C-5 and C-7 and methoxy groups at C-6, C-3' and C-4' respectively. Isolated from Citrus reticulata and Salvia tomentosa, it exhibits anti-inflammatory, anti-ulcer and antineoplastic activities. It has a role as an anti-ulcer drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent, an anti-inflammatory agent and a metabolite. It is a trimethoxyflavone and a dihydroxyflavone.
SMILES: C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)[O-])/C)/C)/C=C/C=C(/C(=O)[O-])\\C
The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of crocetin. The major species at pH 7.3. It is a conjugate base of a crocetin.
SMILES: C1=C(C=C(C(=C1C(=O)O)NCCC(=O)N[C@@H](CCC(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O)CO)O)O)[N+](=O)[O-])[N+](=O)[O-]
The molecule is a dipeptide that consists of beta-alanyl-L-glutamine amide bearing a 2-carboxy-4,6-dinitrophenyl (DNCP) substituent at the amino terminus while the amides at the carboxy terminus and side-chain are substituted by beta-D-glucopyranos-2-yl groups. It is a dipeptide, a C-nitro compound, a N-acyl-beta-D-glucosamine and a member of benzoic acids.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCCCC
The molecule is a CDP-diacylglycerol in which both of the phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a CDP-dipalmitoyl-sn-glycerol(2-).
SMILES: CC1=CC2=C(C(=C1)O)C(=C3C(=C2O)CC(=O)C=C3O)O
The molecule is a member of the class of anthracenones that is anthracen-1(4H)-one substituted by a methyl group at position 6 and by hydroxy groups at positions 3, 8, 9 and 10, respectively. It is an anthracenone and a member of phenols.
SMILES: C[Si](C)(C)CCC(=O)O
The molecule is an organosilicon compound that is propionic acid substituted at position 3 by a trimethylsilyl group. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O). It is an organosilicon compound and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(trimethylsilyl)propionate.
SMILES: COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O
The molecule is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a glycosmisic acid. It derives from a ferulic acid. It is a conjugate acid of an ent-glycosmisate. It is an enantiomer of a (2R,3S)-glycosmisic acid.
SMILES: C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
The molecule is an iridoid monoterpenoid with formula C17H26O10 that is isolated from several plant species and exhibits neuroprotective and anti-inflammatory properties. It has a role as a plant metabolite, a neuroprotective agent, an EC 3.4.23.46 (memapsin 2) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-inflammatory agent and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a cyclopentapyran, a beta-D-glucoside, an enoate ester, a monosaccharide derivative, an iridoid monoterpenoid, a methyl ester and a secondary alcohol.
SMILES: C[C@@H]1CN(C[C@@H](N1)C)C2=CC=C(C=C2)C(=O)NC3=NNC(=C3)CCC4=CC(=CC(=C4)OC)OC
The molecule is a member of the class of benzamides that is a carboxamide resulting from the formal condensation of the carboxy group of 4-(cis-3,5-dimethylpiperazin-1-yl)benzoic acid with the amino substituent of 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine. It is an inhibitor of the fibroblast growth factor receptor (FGFR). It has a role as a fibroblast growth factor receptor antagonist. It is a member of pyrazoles, a N-arylpiperazine and a member of benzamides.
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@H](CCCCCCCCC(=O)O)O)O
The molecule is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxydodecanedioic acid. It is a conjugate acid of a (S)-3-hydroxydodecanedioyl-CoA(5-).
SMILES: OS(=O)(=O)[S-].OS(=O)(=O)[S-].[Au]
The molecule is an inorganic anion that is a linear coordination complex of gold(I) bound to two thiosulfate ligands. It is a gold coordination entity, an inorganic anion and a trivalent inorganic anion.
SMILES: CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CC[NH+]4CCOCC4.[Cl-]
The molecule is the hydrochloride salt of doxapram. A central and respiratory stimulant with a brief duration of action, both doxapram hydrochloride and its hydrate are used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It contains a doxapram.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (5R)-5-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (5R)-5-hydroxyhexanoic acid. It is a conjugate acid of an ascr#12(1-).
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)[NH3+])OS(=O)(=O)[O-])O)O
The molecule is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide 3-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion and an ionic polymer. It is a conjugate base of a heparan sulfate alpha-D-glucosaminide 3-sulfate.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC[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 a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctacosanoic acid [(R)-3-hydroxymontanic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from an octacosanoic acid. It is a conjugate acid of a (R)-3-hydroxyoctacosanoyl-CoA(4-).
SMILES: CCOC(=O)CC[C@]1([C@@H](CCC(=C)[C@@H]1CC[C@H]2C(=CC[C@H]([C@]2(C)CCC(=O)O)C(=C)C)C)C(=C)C)C
The molecule is a triterpenoid that is the 3-ethyl ester of lansic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a triterpenoid, an ethyl ester and a dicarboxylic acid monoester. It derives from a lansic acid.
SMILES: CCCCCC(=O)CC1=CC(=CC(=O)O1)O
The molecule is a pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and 2-oxoheptyl groups respectively. It has a role as a metabolite. It is a polyketide and a member of 2-pyranones.
SMILES: C[C@]1(CC[C@@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)C=O)C)C1)C=C
The molecule is a pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding aldehyde. It is an aldehyde and a pimarane diterpenoid.
SMILES: COC1(COC2=CC=CC=C2O1)C3=NCCN3
The molecule is a benzodioxine that is idazoxan substituted at position 2 by a methoxy group. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine, a cyclic ketal and a member of imidazolines. It derives from an idazoxan.
SMILES: CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O
The molecule is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-tetradecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-tetradecanoyl-4'-phosphopantetheine.
SMILES: [C@H]1(C(=O)NC(=O)N1)NC(=O)N
The molecule is an optically active form of allantoin having (S)-(+)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (R)-(-)-allantoin.
SMILES: C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)[NH3+])C(=O)[O-])Cl
The molecule is the zwitterionic form of loracarbef. It is a carbacephem and a zwitterion. It is a tautomer of a loracarbef.
SMILES: CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N
The molecule is a quaternary ammonium ion and a member of phenanthridines. It has a role as an intercalator and a fluorochrome.
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N
The molecule is a tripeptide composed of L-phenylalanine, L-valine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-valine and a L-aspartic acid.
SMILES: COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC
The molecule is a member of the class of quinazolines that is quinazoline substituted by an amino group at position 4, methoxy groups at positions 6 and 7 and a piperazin-1-yl group at position 2 which in turn is substituted by a 2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl group at position 4. An antihypertensive agent, it is used in the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist, an antineoplastic agent, a vasodilator agent and an antihyperplasia drug. It is a member of quinazolines, a N-acylpiperazine, a N-arylpiperazine, a benzodioxine, a monocarboxylic acid amide and an aromatic amine.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)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 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)-3-oxodocosatrienoic acid. It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA(4-).
SMILES: C/C=C(\\C)/C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)O)COC(=O)C
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone and a spiro-epoxide.
SMILES: CCC1(C(=O)NCNC1=O)C2=CC=CC=C2
The molecule is a pyrimidone that is dihydropyrimidine-4,6(1H,5H)-dione substituted by an ethyl and a phenyl group at position 5. It is used as an anticonvulsant for treatment of various types of seizures. It has a role as an environmental contaminant, a xenobiotic and an anticonvulsant.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)[O-]
The molecule is a long-chain fatty acid anion resulting from the deprotonation of the carboxy group of henicosanoic acid. Major species at pH 7.3. It is a straight-chain saturated fatty acid anion, a long-chain fatty acid anion and a fatty acid anion 21:0. It is a conjugate base of a henicosanoic acid.
SMILES: C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O
The molecule is a UDP-amino sugar having 2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of an UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose(2-).
SMILES: C([C@@H]1[C@H](C(=O)[C@H](C(O1)O)O)O)OP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-dehydro-D-glucose-6-phosphate. It is a conjugate base of a 3-dehydro-D-glucose-6-phosphate.