Metabolite 3-Oxovalproic acid

Name
3-Oxovalproic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
HIZ0PV4PQ1
CAS number
Not Available
Weight
Average: 158.195
Monoisotopic: 158.094294314
Chemical Formula
C8H14O3
InChI Key
PPYHXKUZTSZTQU-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)
IUPAC Name
3-oxo-2-propylpentanoic acid
SMILES
CCCC(C(O)=O)C(=O)CC
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a6r-9300000000-a872e855ea302f48a027
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-d93efb79cf7429d3923e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kai-9700000000-e5d3ac220ed03cb3a343
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-9000000000-1c9281aa3dde51e72e6b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-77935c96a63d71bac568
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-bcdf619c9ced633b9a04
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-82e39a3e4ef272c9609d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-139.7431534
predicted
DarkChem Lite v0.1.0
[M-H]-131.84332
predicted
DeepCCS 1.0 (2019)
[M+H]+140.1958534
predicted
DarkChem Lite v0.1.0
[M+H]+135.67247
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.0814534
predicted
DarkChem Lite v0.1.0
[M+Na]+144.84514
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060685
KEGG Compound
C16652
ChemSpider
151611
ChEBI
80638
ChEMBL
CHEMBL3706506
Predicted Properties
PropertyValueSource
Water Solubility11.3 mg/mLALOGPS
logP1.53ALOGPS
logP2.13Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)4.53Chemaxon
pKa (Strongest Basic)-7.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity40.94 m3·mol-1Chemaxon
Polarizability16.97 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon