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Human Metabolome Database Version 3.5

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Showing metabocard for Valproylglycine (HMDB13116)

Record Information
Version 3.5
Creation Date 2009-07-24 18:20:07 -0600
Update Date 2013-02-08 17:29:48 -0700
HMDB ID HMDB13116
Secondary Accession Numbers None
Metabolite Identification
Common Name Valproylglycine
Description In humans, valproylglycine has been identified as a urinary metabolite of Valproic acid (Abbott and Anari 1999) along with VPA-glutamate conjugate.Valproic acid (VPA; 2-n-propylpentanoic acid) is widely used as a major drug in the treatment of epilepsy and in the control of several types of seizures.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 2-(2-Propylpentanoylamino)acetic acid
Chemical Formula C10H19NO3
Average Molecular Weight 201.2628
Monoisotopic Molecular Weight 201.136493479
IUPAC Name 2-(2-propylpentanamido)acetic acid
Traditional IUPAC Name (2-propylpentanamido)acetic acid
CAS Registry Number 88321-07-7
SMILES CCCC(CCC)C(=O)NCC(O)=O
InChI Identifier InChI=1S/C10H19NO3/c1-3-5-8(6-4-2)10(14)11-7-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)
InChI Key QBKXUUNBNHZZPK-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Amino Acids, Peptides, and Analogues
Class Amino Acids and Derivatives
Sub Class Alpha Amino Acids and Derivatives
Other Descriptors
  • Aliphatic Acyclic Compounds
  • Alpha Amino Acids and Derivatives
Substituents
  • Carboxamide Group
  • Carboxylic Acid
  • Secondary Carboxylic Acid Amide
Direct Parent Acyl Glycines
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
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 1.86 g/L ALOGPS
LogP 1.79 ALOGPS
LogP 1.69 ChemAxon
LogS -2.03 ALOGPS
pKa (strongest acidic) 4.38 ChemAxon
pKa (strongest basic) -0.24 ChemAxon
Hydrogen Acceptor Count 3 ChemAxon
Hydrogen Donor Count 2 ChemAxon
Polar Surface Area 66.4 A2 ChemAxon
Rotatable Bond Count 7 ChemAxon
Refractivity 53.05 ChemAxon
Polarizability 22.34 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -1 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
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 FDB029292
KNApSAcK ID Not Available
Chemspider ID 158232 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB13116 Link_out
Metagene Link HMDB13116 Link_out
METLIN ID Not Available
PubChem Compound 181919 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