Showing metabocard for Isovalerylglutamic acid (BMDB0000726)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:35:33 UTC
Update Date2020-04-22 15:05:00 UTC
BMDB IDBMDB0000726
Secondary Accession Numbers
  • BMDB00726
Metabolite Identification
Common NameIsovalerylglutamic acid
DescriptionIsovalerylglutamic acid, also known as N-isovaleryl-DL-glutamate or N-IVGA, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Isovalerylglutamic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
IsovalerylglutamateGenerator
N-Isovaleryl-DL-glutamateHMDB
N-Isovaleryl-DL-glutamic acidHMDB
N-Isovalerylglutamic acidHMDB
N-IVGAHMDB
(2S)-2-[(1-Hydroxy-3-methylbutylidene)amino]pentanedioateHMDB
Chemical FormulaC10H17NO5
Average Molecular Weight231.2457
Monoisotopic Molecular Weight231.110672659
IUPAC Name(2S)-2-(3-methylbutanamido)pentanedioic acid
Traditional Nameisovalerylglutamic acid
CAS Registry Number80154-63-8
SMILES
CC(C)CC(=O)N[C@@H](CCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H17NO5/c1-6(2)5-8(12)11-7(10(15)16)3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChI KeyHCVIJONZMYVLAW-ZETCQYMHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamic acid and derivatives
Alternative Parents
Substituents
  • Glutamic acid or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Branched fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Fatty acyl
  • Fatty acid
  • N-acyl-amine
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but 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
logP0.27ALOGPS
logP0.32ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.72ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.7 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity54.51 m³·mol⁻¹ChemAxon
Polarizability23.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000726
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022204
KNApSAcK IDNot Available
Chemspider ID117667
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5694
PubChem Compound133383
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available