24-hydroxy-3-oxocholest-4-en-26-oyl-CoA (CHEM041931)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:45:21 UTC
Update Date2016-11-09 01:22:34 UTC
Accession NumberCHEM041931
Identification
Common Name24-hydroxy-3-oxocholest-4-en-26-oyl-CoA
ClassSmall Molecule
Description24-hydroxy-3-oxocholest-4-en-26-oyl-coa is a member of the class of compounds known as 3-hydroxyacyl coas. 3-hydroxyacyl coas are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. 24-hydroxy-3-oxocholest-4-en-26-oyl-coa is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). 24-hydroxy-3-oxocholest-4-en-26-oyl-coa can be found in a number of food items such as abalone, gram bean, common walnut, and oyster mushroom, which makes 24-hydroxy-3-oxocholest-4-en-26-oyl-coa a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC48H72N7O19P3S
Average Molecular Mass1176.120 g/mol
Monoisotopic Mass1175.384 g/mol
CAS Registry NumberNot Available
IUPAC Name[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-3-hydroxy-2-methylheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate
Traditional Name[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl (3-{[2-({2-[(6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-3-hydroxy-2-methylheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate
SMILESCC(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChI IdentifierInChI=1S/C48H76N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-35,38-40,44,57,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4
InChI KeyLPAPCIXIEIQRQA-UHFFFAOYSA-J
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent3-hydroxyacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Steroidal glycoside
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • 24-hydroxysteroid
  • Hydroxy bile acid, alcohol, or derivatives
  • Monohydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • Oxosteroid
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • Delta-4-steroid
  • Steroid
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • 6-aminopurine
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Cyclohexenone
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • N-acyl-amine
  • Monosaccharide
  • Fatty amide
  • Pyrimidine
  • Phosphoric acid ester
  • Imidolactam
  • Alkyl phosphate
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Tetrahydrofuran
  • Thiocarboxylic acid ester
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Cyclic ketone
  • Carbothioic s-ester
  • Ketone
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organonitrogen compound
  • Amine
  • Carbonyl group
  • Organopnictogen compound
  • Organic nitrogen compound
  • Alcohol
  • Primary amine
  • Organosulfur compound
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.27 g/LALOGPS
logP3.01ALOGPS
logP-0.32ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area412.25 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity277.85 m³·mol⁻¹ChemAxon
Polarizability116.31 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDFDB030372
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available