Record Information
Version1.0
Creation date2010-04-08 22:07:12 UTC
Update date2019-11-27 17:12:31 UTC
Primary IDFDB006574
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Himachalene
DescriptionAlpha-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. Alpha-himachalene can be found in anise and common oregano, which makes alpha-himachalene a potential biomarker for the consumption of these food products.
CAS Number3853-83-6
Structure
Thumb
Synonyms
SynonymSource
3,5,5-Trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annuleneChEBI
a-HimachaleneGenerator
Α-himachaleneGenerator
α-himachalenebiospider
alpha-Himachalenebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0026 g/LALOGPS
logP5.13ALOGPS
logP4.52ChemAxon
logS-4.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity67.45 m³·mol⁻¹ChemAxon
Polarizability26.06 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H24
IUPAC name3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-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/h10,13-14H,2,5-9H2,1,3-4H3
InChI KeyZJSIKVDEOWWVEH-UHFFFAOYSA-N
Isomeric SMILESCC1=CC2C(CC1)C(=C)CCCC2(C)C
Average Molecular Weight204.357
Monoisotopic Molecular Weight204.187800773
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 - Experimental
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p2-1900000000-d4d19f7c27db0ba0c904View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0290000000-a0e1c04977e41fb0bcb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1950000000-80ae7b961c8362075f34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-3900000000-ddfe3d21aae4702d4d46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-947a6984bbb45f98080aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-161edff9dd9dd8a14da3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2900000000-eee8f88b1a5fa9d5c562View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID520909
Pubchem Substance IDNot Available
ChEBI ID49214
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDALPHA-HIMACHALENE
BIGG IDNot Available
KNApSAcK IDC00021309
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).