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Record Information
Version3.6
Creation Date2012-11-28 09:41:35 UTC
Update Date2016-02-11 07:50:38 UTC
HMDB IDHMDB59676
Secondary Accession NumbersNone
Metabolite Identification
Common Namebeta-Vatirenene
DescriptionBeta-vatirenene belongs to the family of Sesquiterpenes. These are terpenes with three consecutive isoprene units.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H22
Average Molecular Weight202.3352
Monoisotopic Molecular Weight202.172150704
IUPAC Name8,8a-dimethyl-2-(propan-2-ylidene)-1,2,3,7,8,8a-hexahydronaphthalene
Traditional Name1,8a-dimethyl-7-(propan-2-ylidene)-1,2,6,8-tetrahydronaphthalene
CAS Registry NumberNot Available
SMILES
CC1CC=CC2=CCC(CC12C)=C(C)C
InChI Identifier
InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5,7,9,12H,6,8,10H2,1-4H3
InChI KeyInChIKey=QSUQBXKPPUWLTH-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Membrane (predicted from logP)
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 Solubility0.037 mg/mLALOGPS
logP5.72ALOGPS
logP4.06ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity69.37 m3·mol-1ChemAxon
Polarizability25.53 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biofluid Locations
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID529166
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB59676
Metagene LinkHMDB59676
METLIN IDNot Available
PubChem Compound608753
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available