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Human Metabolome Database Version 3.5

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Showing metabocard for Valerylcarnitine (HMDB13128)

Record Information
Version 3.5
Creation Date 2009-11-02 16:32:58 -0700
Update Date 2013-02-08 17:29:49 -0700
HMDB ID HMDB13128
Secondary Accession Numbers None
Metabolite Identification
Common Name Valerylcarnitine
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. Pentanoylcarnitine
  2. Valeryl-L-carnitine
Chemical Formula C12H23NO4
Average Molecular Weight 245.3153
Monoisotopic Molecular Weight 245.162708229
IUPAC Name (3S)-3-(pentanoyloxy)-4-(trimethylazaniumyl)butanoate
Traditional IUPAC Name (3S)-3-(pentanoyloxy)-4-(trimethylaminio)butanoate
CAS Registry Number Not Available
SMILES CCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
InChI Identifier InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChI Key VSNFQQXVMPSASB-JTQLQIEISA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Lipids
Class Fatty Acid Esters
Sub Class Acyl Carnitines
Other Descriptors
  • Aliphatic Acyclic Compounds
  • Organic Compounds
Substituents
  • Carboxylic Acid Ester
  • Carboxylic Acid Salt
  • Carnitine
  • Choline
  • Dicarboxylic Acid Derivative
  • Quaternary Ammonium Salt
Direct Parent Acyl Carnitines
Ontology
Status Detected and Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
Application
  • Nutrients
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 0.016 g/L ALOGPS
LogP -1.90 ALOGPS
LogP -2.9 ChemAxon
LogS -4.27 ALOGPS
pKa (strongest acidic) 4.34 ChemAxon
pKa (strongest basic) -7.1 ChemAxon
Hydrogen Acceptor Count 3 ChemAxon
Hydrogen Donor Count 0 ChemAxon
Polar Surface Area 66.43 A2 ChemAxon
Rotatable Bond Count 9 ChemAxon
Refractivity 86.47 ChemAxon
Polarizability 26.89 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Biofluid Status Value Age Sex Condition Comments
Blood Detected and Quantified
Article_icon
0.14 +/- 0.06 uM Adult (>18 years old) Not Specified Normal Not Available
Cerebrospinal Fluid (CSF) Detected and Quantified
Article_icon
0.013 +/- 0.006 uM Adult (>18 years old) Not Specified Normal Not Available
Urine Detected and Quantified
Article_icon
0.220 (0.037-0.440) umol/mmol creatinine Adult (>18 years old) Both Normal by DF MS/MS (Biocrates kit)
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB021866
KNApSAcK ID Not Available
Chemspider ID Not Available
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB13128 Link_out
Metagene Link HMDB13128 Link_out
METLIN ID Not Available
PubChem Compound 53481619 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available