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Record Information
Version3.6
Creation Date2012-12-06 16:20:47 UTC
Update Date2016-02-11 07:50:49 UTC
HMDB IDHMDB59695
Secondary Accession NumbersNone
Metabolite Identification
Common Namealpha-Cedrene
Descriptionalpha-Cedrene alpha-Cedrene is one of the two isomers of cedrene. Cedrene is a sesquiterpene found in the essential oil of cedar. There are two isomers of cedrene, (-)-alpha-cedrene and (+)-beta-cedrene, which differ in the position of a double bond (Wikipedia). 1,2,3,4,tetrahydro-1,5,7-trimethylnapthalene has been isolated from Meconopsis species. 1,2,3,4,tetrahydro-1,5,7-trimethylnapthalene (CAS: 21693-55-0), is a chemical with formula C13H18 and a molecular weight of 174.282. The boiling point of 1,2,3,4,tetrahydro-1,5,7-trimethylnapthalene is 240 C.
Structure
Thumb
Synonyms
ValueSource
(-)-alpha-CedreneChEBI
(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]Undec-8-eneChEBI
[3R-(3alpha,3Abeta,7beta,8aalpha)]-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazuleneChEBI
(-)-a-CedreneGenerator
(-)-α-cedreneGenerator
a-CedreneGenerator
α-cedreneGenerator
Chemical FormulaC15H24
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
IUPAC Name(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0¹,⁵]undec-8-ene
Traditional Nameα-cedrene
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@@]3(CC=C1C)[C@H](C)CC[C@@]3([H])C2(C)C
InChI Identifier
InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1
InChI KeyInChIKey=IRAQOCYXUMOFCW-OSFYFWSMSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentCedrane and isocedrane sesquiterpenoids
Alternative Parents
Substituents
  • Cedrane sesquiterpenoid
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
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 Solubility0.0016 mg/mLALOGPS
logP5.18ALOGPS
logP4.1ChemAxon
logS-5.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.69 m3·mol-1ChemAxon
Polarizability25.72 Å3ChemAxon
Number of Rings3ChemAxon
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 ID4936353
KEGG Compound IDC09630
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB59695
Metagene LinkHMDB59695
METLIN IDNot Available
PubChem Compound6431015
PDB IDNot Available
ChEBI ID10216
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available