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Record Information
Version3.6
Creation Date2012-09-06 15:00:24 UTC
Update Date2016-02-11 01:27:40 UTC
HMDB IDHMDB13903
Secondary Accession NumbersNone
Metabolite Identification
Common Name(3Z)-2-Propylpent-3-enoic acid
Description(3Z)-2-Propylpent-3-enoic acid is only found in individuals that have used or taken Valproic Acid. (3Z)-2-Propylpent-3-enoic acid is a metabolite of Valproic Acid. (3z)-2-propylpent-3-enoic acid belongs to the family of Branched Fatty Acids. These are fatty acids containing a branched chain.
Structure
Thumb
Synonyms
ValueSource
3-En-valproic acidKegg
3-En-valproateGenerator
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Name(3Z)-2-propylpent-3-enoic acid
Traditional Name3-Ene-VPA
CAS Registry NumberNot Available
SMILES
CCCC(\C=C/C)C(O)=O
InChI Identifier
InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/b5-3-
InChI KeyInChIKey=WTMAHJABDOHPDJ-HYXAFXHYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Waste products
Application
  • Nutrients
  • Pharmaceutical, waste
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.43 mg/mLALOGPS
logP2.33ALOGPS
logP2.44ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)5.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.37 m3·mol-1ChemAxon
Polarizability16.14 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00066
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16654
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB13903
Metagene LinkHMDB13903
METLIN IDNot Available
PubChem Compound24892812
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available