Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110400
Identification
Name: 3-oxodecanoyl-CoA
Description:Tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3.
Structure
Thumb
Synonyms:
Chemical Formula: C31H48N7O18P3S Average Molecular Weight: 935.2302381234Monoisotopic Molecular Weight: 935.2302381234InChI Key: AZCVXMAPLHSIKY-HSJNEKGZSA-JInChI: InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1CAS number: 50411-91-1IUPAC Name:3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxodecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate} Traditional IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acidSMILES:CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] Chemical Taxonomy Taxonomy DescriptionThis compound belongs to the class of chemical entities known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. Kingdom Chemical entities Super ClassOrganic compounds Class Lipids and lipid-like molecules Sub ClassFatty Acyls Direct Parent 3-oxo-acyl CoAs Alternative Parents Substituents Molecular Framework Aromatic heteropolycyclic compoundsExternal Descriptors Physical PropertiesState: SolidCharge:-4 Melting point: Not AvailableExperimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-1.264Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.05 mg/mLALOGPS
logP0.55ALOGPS
logP-3.8ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area380.7 Å2ChemAxon
Rotatable Bond Count28ChemAxon
Refractivity209.74 m3·mol-1ChemAxon
Polarizability85.79 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological PropertiesCellular Locations: Not AvailableReactions:
Pathways: SpectraSpectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1911101102-e06b0f3c790ac5de2cf7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0930300000-468d6ac4051e95113031View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1900001000-7d857d21b9e6c7e00b4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lr-2921020203-2abd973dd8ae330350eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2910110000-3091cc38be83b5101675View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-6900000000-fa898eed68c64a749b71View in MoNA
ReferencesReferences: Not AvailableSynthesis Reference: Nagi, Mahmoud N.; Cook, Lynda; Suneja, Sanoj K.; Osei, Peter; Cinti, Dominick L. Spectrophotometric assay for the condensing enzyme activity of the microsomal fatty acid chain elongation system. Analytical Biochemistry (1989), 179(2), 251-61. Material Safety Data Sheet (MSDS) Not Available LinksExternal Links:
ResourceLink
ChEBI62548
HMDBHMDB03939
IAF126045458
KEGGC05265
MetaboLightsMTBLC28528
PubChem53262297