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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:34:49 UTC
Update Date2021-09-26 23:17:28 UTC
HMDB IDHMDB0259744
Secondary Accession NumbersNone
Metabolite Identification
Common NameValbenazine
DescriptionValbenazine belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on Valbenazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Valbenazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Valbenazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
9,10-Dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11BH-pyrido[2,1-a]isoquinolin-2-yl 2-amino-3-methylbutanoic acidHMDB
Chemical FormulaC24H38N2O4
Average Molecular Weight418.578
Monoisotopic Molecular Weight418.283157712
IUPAC Name9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl 2-amino-3-methylbutanoate
Traditional Name9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl 2-amino-3-methylbutanoate
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C=C2C3CC(OC(=O)C(N)C(C)C)C(CC(C)C)CN3CCC2=C1
InChI Identifier
InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3
InChI KeyGEJDGVNQKABXKG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Valine or derivatives
  • Tetrahydroisoquinoline
  • Anisole
  • Phenol ether
  • Alkyl aryl ether
  • Fatty acid ester
  • Aralkylamine
  • Piperidine
  • Fatty acyl
  • Benzenoid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Azacycle
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Primary amine
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Valbenazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9021000000-71b05db52cc949d77f1d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valbenazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkValbenazine
METLIN IDNot Available
PubChem Compound24984318
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]