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Showing Compound beta-Himachalene (FDB006576)

Record Information
Version1.0
Creation date2010-04-08 22:07:12 UTC
Update date2025-11-18 23:02:15 UTC
Primary IDFDB006576
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Himachalene
DescriptionBeta-himachalene is a member of the class of compounds known as himachalane and lippifoliane sesquiterpenoids. Himachalane and lippifoliane sesquiterpenoids are diterpenoids with a structure based on either the himachalane or the lippifoliane skeleton. Thus, beta-himachalene is considered to be an isoprenoid lipid molecule. Beta-himachalene can be found in anise and ginger, which makes beta-himachalene a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
b-HimachaleneGenerator
Β-himachaleneGenerator
HimachaleneMeSH
(6xi)-himachal-1(11),4-dienebiospider
β-himachalenebiospider
beta-Himachalenebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.029 g/LALOGPS
logP5.63ALOGPS
logP4.42ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity68.26 m³·mol⁻¹ChemAxon
Polarizability26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24
IUPAC name3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene
InChI IdentifierInChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3
InChI KeyLCOSCMLXPAQCLQ-UHFFFAOYSA-N
Isomeric SMILESCC1=CC2C(CC1)=C(C)CCCC2(C)C
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
Classification
Description Belongs to the class of organic compounds known as himachalane and lippifoliane sesquiterpenoids. These are sesquiterpenoids with a structure based on either the himachalane or the lippifoliane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentHimachalane and lippifoliane sesquiterpenoids
Alternative Parents
Substituents
  • Himachalane sesquiterpenoid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0290000000-3bdd2377d59199ad84cc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1960000000-b1532042eb1a41b3b39d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ri-3900000000-5e46a381b156ad308ec72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-50eac5b9a7e7133d46152016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-3537211a4c3959aea4532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01w0-1900000000-8623fb4d84d40835f7f72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0290000000-41a97dd05f095ea333002021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4s-3930000000-565e69b5b93868c999912021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002o-9600000000-94d7bb090dae4296b5792021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0590000000-e9fb8c43cd951da588b42021-10-21View Spectrum
NMRNot Available
ChemSpider ID14367
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID15095
Pubchem Substance IDNot Available
ChEBI ID49210
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDBETA-HIMACHALENE
BIGG IDNot Available
KNApSAcK IDC00021308
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).