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Record Information
Version3.6
Creation Date2009-11-03 00:25:37 UTC
Update Date2013-02-09 00:29:50 UTC
HMDB IDHMDB13132
Secondary Accession NumbersNone
Metabolite Identification
Common NameHydroxyvalerylcarnitine
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC12H25NO5
Average Molecular Weight263.3306
Monoisotopic Molecular Weight263.173272915
IUPAC Name(3S)-3-[(1,3-dihydroxypentyl)oxy]-4-(trimethylazaniumyl)butanoate
Traditional IUPAC Name(3S)-3-[(1,3-dihydroxypentyl)oxy]-4-(trimethylaminio)butanoate
CAS Registry NumberNot Available
SMILES
CCC(O)CC(O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
InChI Identifier
InChI=1S/C12H25NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,12,14,17H,5-8H2,1-4H3/t9?,10-,12?/m0/s1
InChI KeyPSRQDLCMEPQOQH-YZRBJQDESA-N
Chemical Taxonomy
KingdomOrganic Compounds
Super ClassAliphatic Acyclic Compounds
ClassAlkylamines
Sub ClassQuaternary Ammonium Salts
Other Descriptors
  • Aliphatic Acyclic Compounds
Substituents
  • Carboxylic Acid Salt
  • Choline
  • Fatty Acid Ester
  • Hemiacetal
  • Secondary Alcohol
Direct ParentCarnitines
Ontology
StatusExpected and Not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.28 g/LALOGPS
logP-2.4ALOGPS
logP-4.1ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.32ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.82ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity88.95ChemAxon
Polarizability28.19ChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB021866
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB13132
Metagene LinkHMDB13132
METLIN IDNot Available
PubChem Compound53481626
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available