jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O)OO
The molecule is a HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11(R)-HPETE(1-).
SMILES: C[C@H]1[C@H](O1)P(=O)([O-])[O-]
The molecule is an organophosphonate oxoanion obtained by deprotonation of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid. It is a conjugate base of a (1R,2S)-epoxypropylphosphonate(1-).
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C
The molecule is the organophosphate oxoanion of overall charge -4 being the major microspecies of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine present at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine.
SMILES: C([C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)O
The molecule is a ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 2 has been oxidised to a keto group. It has a role as a bacterial metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2-dehydro-D-gluconate.
SMILES: CN1C(=CC(=O)N1C2=CC=CC=C2)CO
The molecule is a pyrazolone that is antipyrine in which one of the hydrogens of the 5-methyl group is substituted by a hydroxymethyl group. It is a metabolite of the analgesic drug, antipyrene. It has a role as a drug metabolite and a human urinary metabolite. It derives from an antipyrine.
SMILES: CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5CCO[C@H]5O4
The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
SMILES: C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@H](CC3=O)O)C)C(=C)C(=O)O2
The molecule is a pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group a position 7, an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, a plant metabolite and an anti-inflammatory agent. It is a pseudoguaianolide, a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound and a secondary alcohol.
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N
The molecule is a kanamycin that is kanamycin C in which the 3''-amino group has been replaced by a hydroxy group. It derives from a kanamycin C. It is a conjugate acid of a 3''-deamino-3''-hydroxykanamycin C(3+).
SMILES: C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O
The molecule is a heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin tetradecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
SMILES: CCCCCC(=O)OCCC
The molecule is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with propan-1-ol. It has a role as a metabolite. It derives from a propan-1-ol.
SMILES: CCC#CC(C)(C)CN(C)C
The molecule is an acetylenic compound that is 2,2-tetramethyl-3-hexyn-1-amine in which both amino hydrogens have been replaced by methyl groups. It is a tertiary amine and an acetylenic compound.
SMILES: CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are both (9Z)-hexadecenoyl (palmitoleoyl). It derives from a palmitoleic acid. It is a conjugate acid of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate(2-).
SMILES: CC1=C(SC=N1)/C=C\\C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C
The molecule is the pivaloyloxymethyl ester prodrug of cefditoren. It has a role as a prodrug and an antibacterial drug. It is a pivaloyloxymethyl ester, a member of 1,3-thiazoles, an oxime O-ether and a member of cephams. It derives from a cefditoren.
SMILES: C1CC(=O)N(C1=O)OC(=O)C2=CC3=C(C=C2)C(=O)OC34C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O
The molecule is an N-hydroxysuccinimide ester derived from 6-carboxyfluorescein. A fluorescent cell staining dye, it is cell permeable and covalently couples, via its succinimidyl group, to intracellular molecules, notably to intracellular lysine residues. It has a role as a fluorochrome. It derives from a fluorescein.
SMILES: C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4C=C3
The molecule is an ortho-fused polycyclic arene resulting from the symmetrical fusion of the C1-C2 bonds of two naphthalene units. It is a benzenoid aromatic compound and an ortho-fused polycyclic arene.
SMILES: C/C=C/C(=O)/C/1=C/C(=C\\2/C=CCCN2)/SC[C@@H](C(=O)O1)NC(=O)C
The molecule is an organosulfur heterocyclic compound that is 1,5-oxathiocane which has been substituted at the 2-pro-R, 3, 6, and 8 positions by oxo, acetamido, 5,6-dihydropyridin-2(1H)-ylidene, and (2E)-but-2-enoyl groups, respectively, and which has been dehydrogenated to introduce a double bond at the 7-8 position. It was isolated from Streptomyces coelicolor M145 after genetically engineered increase of the metabolic flux and is the product of a polyketide biosynthetic gene cluster. It has a role as a bacterial metabolite. It is a lactone, an enone, a member of acetamides, a dihydropyridine, an organosulfur heterocyclic compound and an enamine. It derives from a hydride of a 1,5-oxathiocane.
SMILES: [13CH2]([13C@H]([13C@H]([13C@@H]([13C@H]([13CH]=O)O)O)O)O)O
The molecule is a D-glucose in which the six carbon atoms have been replaced by the (13)C isotope. It has a role as a bacterial metabolite and a fungal metabolite. It is a D-glucose and a (13)C-modified compound.
SMILES: C[C@H]1CC=C[C@@]23[C@@]1([C@H]([C@@H]([C@@H](O2)OC)C)C(=O)CC3)C
The molecule is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava. It has a role as a coral metabolite. It is a cyclic ether, a cyclic ketone, an organic heterotricyclic compound and a sesquiterpenoid.
SMILES: CC(C)C(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
The molecule is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of valine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a valine derivative. It derives from an indole-3-acetic acid.
SMILES: C1=C2C(=NC(=N1)N)N=CN2
The molecule is the parent compound of the 2-aminopurines, comprising a purine core carrying an amino substituent at the 2-position. It has a role as an antimetabolite. It is a member of 2-aminopurines and a nucleobase analogue.
SMILES: C1[C@@H]([C@H](COC1(C(=O)O)O)O)O
The molecule is a ketoaldonic acid that is the L-threo-isomer of 3-deoxyhex-2-ulopyranosonic acid. It is a conjugate acid of a 3-deoxy-L-threo-hex-2-ulopyranosonate.
SMILES: C(=C/C(=O)O)\\C(=O)/C=C/O
The molecule is a muconic semialdehyde that is hexa-2,4-dienoic acid substituted at positions 4 and 6 by hydroxy and oxo groups respectively (the 2E,4Z-isomer). It is a muconic semialdehyde and a 3-oxo aldehyde. It is a conjugate acid of a (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoate.
SMILES: CCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a lysophosphatidylcholine(0:0/16:1) in which the 2-acyl group is specified as (9Z)-hexadecenoyl. It is a lysophosphatidylcholine(0:0/16:1), a palmitoleic acid and a [(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine.
SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)CCCCCCC(=O)O)O
The molecule is a thromboxane B that is thromboxane B2 in which the double bond at position 5-6 has been reduced to a single bond. It is a thromboxanes B and a monocarboxylic acid.
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)[O-]
The molecule is conjugate base of D-ribosylnicotinic acid. It has a role as a human metabolite. It is a conjugate base of a D-ribosylnicotinic acid.
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OCCCN)NC(=O)C)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C(=O)O)OC(=O)C)O)NC(=O)C)NC(=O)C)O
The molecule is a linear trisaccharide derivative consisting of 2-acetamido-4-O-acetyl-2-deoxy-beta-D-mannuronic acid, N-acetyl-alpha-L-fucosamine and N-acetyl-alpha-D-fucosamine residues all linked sequentially (1->3) with the N-acetylfucosamine residue linked glycosidically to a 3-aminopropyl group. A synthetic conjugation-ready CP8 trisaccharide bearing an amine linker, which effectively serves for immunological evaluation in Staphylococcus aureus vaccine development. It is a trisaccharide derivative and a glycoside.
SMILES: C[C@H](C(=O)[O-])[NH2+]CCS(=O)(=O)[O-]
The molecule is conjugate base of tauropine in which the carboxy and sulfo groups are anionic and the amino group is protonated; major species at pH 7.3. It is a L-alpha-amino acid anion and an organosulfonate oxoanion. It is a conjugate base of a tauropine.
SMILES: C[C@H]1[C@]23CC(C[C@H]2C=C([C@@H]3CC(=O)O1)C(=O)O)(C)C
The molecule is a sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has a role as a metabolite. It is a monocarboxylic acid, an organic heterotricyclic compound and a sesquiterpene lactone. It is a conjugate acid of a neopentalenolactone D(1-).
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It is a tautomer of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
SMILES: CC(=O)NCCCCNCCCN
The molecule is an acetylspermidine that is 1,8-diamino-4-azaoctane in which one of the hydrogens of the amino group attached to C-8 is replaced by an acetyl group. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate base of a N(8)-acetylspermidinium(2+).
SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC
The molecule is a biflavonoid that is the 7,4',7''-trimethyl ether derivative of robustaflavone. Isolated from Selaginella doederleinii, it exhibits cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavone, a methoxyflavone and a ring assembly. It derives from a robustaflavone.
SMILES: CC(C)(C)C1=CC2(CCC(=O)O2)C=C(C1=O)C(C)(C)C
The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional tert-butyl substituents at positions 7 and 9. It is an oxaspiro compound, a lactone, an enone and a cyclic ketone.
SMILES: C[C@H]([C@@H](C(=O)O)[NH3+])O
The molecule is the L-enantiomer of threoninium. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-threonine. It is an enantiomer of a D-threoninium.
SMILES: CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
The molecule is an enanthate ester and a sterol ester. It has a role as an androgen. It derives from a testosterone.
SMILES: C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2
The molecule is an organic heterotricyclic compound that is the toxic principle in Laburnum seeds and is found in many members of the Fabaceae (legume, pea or bean) family. An acetylcholine agonist, it is widely used throughout Eastern Europe as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist, a phytotoxin and a plant metabolite. It is an alkaloid, an organic heterotricyclic compound, a secondary amino compound, a lactam and a bridged compound.
SMILES: COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
The molecule is an oxonium betaine obtained by deprotonation of the hydroxy group at the 5 position of malvidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a malvidin 3-O-beta-D-glucoside.
SMILES: CC(C)C(CC(=O)[O-])(C(=O)[O-])O
The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-isopropylmalic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a 2-isopropylmalate and a dicarboxylic acid dianion. It derives from a succinate(2-). It is a conjugate base of a 2-isopropylmalic acid.
SMILES: C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O
The molecule is a glycosyloxyisoflavone that is genistein attached to a alpha-L-6-deoxy-talopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Kitasatospora kifunensis, it exhibits antifungal activity. It has a role as a metabolite, an antifungal agent, an anti-inflammatory agent and a NF-kappaB inhibitor. It is a glycosyloxyisoflavone, a hydroxyisoflavone and a monosaccharide derivative. It derives from a genistein.
SMILES: [33PH3]
The molecule is the radioactive isotope of phosphorus with relative atomic mass 32.971725, half-life of 25.34 days and nuclear spin (1)/2.
SMILES: CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
The molecule is a secondary amino compound that is (S)-colchicine in which the N-acetyl group is replaced by an N-methyl group. Isolable from the autumn crocus, Colchicum autumnale, it is less toxic than colchicine and is used as an antineoplastic. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is an alkaloid and a secondary amino compound.
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 tricarboxylic acid anion obtained by deprotonation of the three carboxy groups as well as the 5-hydroxy group of pyrroloquinoline quinol; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a pyrroloquinoline quinol and a pyrroloquinoline quinol(3-).
SMILES: C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)CC(C)C)CC(C)C)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)O
The molecule is a polymyxin having a 6-methylheptanoyl group at the amino terminus. It is a polymyxin and a peptide antibiotic.
SMILES: C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N
The molecule is a 1-ribosylimidazole that is 5-aminoimidazole in which the hydrogen at position 1 has been replaced by a beta-D-ribofuranosyl group. It is a 1-ribosylimidazole, a primary amino compound, a ribonucleoside and an aminoimidazole. It is a conjugate base of a 5-aminoimidazol-3-ium ribonucleoside.
SMILES: C[C@@H](C(=O)C1=CC=CC=C1)[NH2+]C
The molecule is an ammonium ion derivative that is the conjugate acid of (S)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of a (S)-methcathinone. It is an enantiomer of a (R)-methcathinone(1+).
SMILES: C(=C/Cl)\\C(=O)[O-]
The molecule is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3-chloroacrylic acid. It is a conjugate base of a 3-chloroacrylic acid.
SMILES: C([C@H]([C@@H](C(=O)O)O)O)OP(=O)(O)O
The molecule is a 4-phosphothreonic acid derived from D-threonic acid. It derives from a D-threonic acid. It is a conjugate acid of a 4-O-phosphonato-D-threonate(3-). It is an enantiomer of a 4-phospho-L-threonic acid.
SMILES: CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C
The molecule is a ubiquinol in which the polyprenyl substituent is hexaprenyl. It has a role as a Saccharomyces cerevisiae metabolite. It is an ubiquinol and a polyprenylhydroquinone.
SMILES: C/C=C/CC(=O)C(=O)O
The molecule is a 2-oxo monocarboxylic acid. It derives from a hex-4-enoic acid. It is a conjugate acid of a 2-oxohex-4-enoate.
SMILES: C1=CC(=CC=C1C(=O)CC(=O)C2=C(C=C(C=C2)O)O)[O-]
The molecule is a phenolate anion obtained by deprotonation of the 4'-hydroxy group of licodione. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a licodione.
SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)N
The molecule is a polypeptide hormone produced and secreted by the pituitary gland comprising 39 amino acid residues coupled in a linear sequence. The N-terminal 24-amino acid segment is identical in all species and contains the adrenocorticotrophic activity. Corticotropin stimulates the cortex of the adrenal gland and boosts the synthesis of corticosteroids, mainly glucocorticoids but also sex steroids (androgens). It is used in the treatment of certain neurological disorders such as infantile spasms and multiple sclerosis, and diagnostically to investigate adrenocortical insufficiency. It has a role as a diagnostic agent. It is a polypeptide, a peptide hormone and a biomacromolecule.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC[C@@H]1[C@]2(CC[C@@H](C([C@@H]2CC[C@@]1(C)O)(C)C)O)C)/C)/C)C
The molecule is a triterpenoid that is decahydronaphthalene substituted by methyl groups at positions 1, 1, 4a and 6, hydroxy groups at positions 2 and 6 and a (6E,10E)-2,6,10-trimethyltrideca-2,6,10-trien-13-yl group at position 5. Isolated from resinous exudate of Pistacia lentiscus and Commiphora mukul, it exhibits cytotoxicity towards prostrate cancers. It has a role as a plant metabolite. It is a triterpenoid, a carbobicyclic compound and a diol.
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]([C@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O)CO)CO)O)NC(=O)C)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)O
The molecule is a branched amino heptasaccharide made up from two repeating (1->3)-linked N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl units that are in turn joined to an N-acetyl-beta-D-glucosamine residue via a (1->4)-linkage. It is an amino heptasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
SMILES: CCCCCCCCCCCCCCCC(=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-hexadecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-hexadecanoyl-4'-phosphopantetheine.
SMILES: CC(=CCOC1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CO)C
The molecule is a piperazinone that is piperazine-2,5-dione substituted by a hydroxymethyl group at position 3 and a benzyl group at position 6 which in turn is substituted by a prenyloxy group at position 4. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a piperazinone, an aromatic ether, a primary alcohol and a cyclic ketone.
SMILES: CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3
The molecule is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a sedative. It is a member of piperidines and a monocarboxylic acid amide.
SMILES: CC(=O)C(COP(=O)(O)O)O
The molecule is an oxoalkyl phosphate, a hydroxyalkyl phosphate and a secondary alpha-hydroxy ketone. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite.
SMILES: CC1=CC2=C(C(=C1C(=O)O)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
The molecule is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a carboxy group at position 2, a methyl group at position 3, and hydroxy groups at positions 1, 6, and 8. It has a role as a metabolite. It is a monocarboxylic acid, a member of phenols and a trihydroxyanthraquinone.
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC
The molecule is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phosphoserine.
SMILES: CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)O)OO
The molecule is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a lipid hydroperoxide and a N-acyl-gamma-aminobutyric acid. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyrate.