3-oxoadipyl-CoA (CHEM041993)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:46:50 UTC
Update Date2016-11-09 01:22:35 UTC
Accession NumberCHEM041993
Identification
Common Name3-oxoadipyl-CoA
ClassSmall Molecule
Description3-oxoadipyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 3-oxoadipyl-coa can be found in a number of food items such as jew's ear, black crowberry, almond, and fig, which makes 3-oxoadipyl-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 FormulaC27H37N7O20P3S
Average Molecular Mass904.610 g/mol
Monoisotopic Mass904.105 g/mol
CAS Registry NumberNot Available
IUPAC Name6-({2-[3-(4-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-2-hydroxy-3,3-dimethylbutanamido)propanamido]ethyl}sulfanyl)-4,6-dioxohexanoate
Traditional Name6-{[2-(3-{4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-2-hydroxy-3,3-dimethylbutanamido}propanamido)ethyl]sulfanyl}-4,6-dioxohexanoate
SMILESCC(C)(COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC([O-])=O
InChI IdentifierInChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5
InChI KeyVKKKAAPGXHWXOO-UHFFFAOYSA-I
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent3-oxo-acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Pentose phosphate
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • N-glycosyl compound
  • Glycosyl compound
  • Beta amino acid or derivatives
  • 6-aminopurine
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • Medium-chain keto acid
  • Purine
  • Imidazopyrimidine
  • Gamma-keto acid
  • Hydroxy fatty acid
  • Aminopyrimidine
  • Thia fatty acid
  • Keto acid
  • 1,3-dicarbonyl compound
  • Alkyl phosphate
  • Pyrimidine
  • Organic phosphoric acid derivative
  • Imidolactam
  • Fatty amide
  • N-substituted imidazole
  • N-acyl-amine
  • Phosphoric acid ester
  • Monosaccharide
  • Azole
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Imidazole
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Carboxamide group
  • Ketone
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Amino acid
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen 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 Solubility3.41 g/LALOGPS
logP-0.11ALOGPS
logP-5.9ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.98ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area432.15 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity199.35 m³·mol⁻¹ChemAxon
Polarizability78.87 ųChemAxon
Number of Rings3ChemAxon
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 IDFDB030457
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 ID25243975
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available