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Record Information
Version3.6
Creation Date2012-12-06 16:20:47 UTC
Update Date2016-02-11 07:50:50 UTC
HMDB IDHMDB59696
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene
Description1,2,3,4,tetrahydro-1,5,7-trimethylnapthalene belongs to the family of Tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC13H18
Average Molecular Weight174.282
Monoisotopic Molecular Weight174.140850576
IUPAC Name1,5,7-trimethyl-1,2,3,4-tetrahydronaphthalene
Traditional Name1,3,5-trimethyl-5,6,7,8-tetrahydronaphthalene
CAS Registry NumberNot Available
SMILES
CC1CCCC2=C(C)C=C(C)C=C12
InChI Identifier
InChI=1S/C13H18/c1-9-7-11(3)12-6-4-5-10(2)13(12)8-9/h7-8,10H,4-6H2,1-3H3
InChI KeyInChIKey=VJFBUCVRMBYHAH-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 Solubility0.0011 mg/mLALOGPS
logP5.36ALOGPS
logP4.74ChemAxon
logS-5.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.17 m3·mol-1ChemAxon
Polarizability22.12 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 ID461407
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB59696
Metagene LinkHMDB59696
METLIN IDNot Available
PubChem Compound529436
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available