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Showing Compound beta-Selinene (FDB013601)

Record Information
Version1.0
Creation date2010-04-08 22:10:48 UTC
Update date2019-11-26 03:08:41 UTC
Primary IDFDB013601
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Selinene
Descriptionbeta-Selinene, also known as β-selinene or beta-eudesmene, belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Thus, beta-selinene is considered to be an isoprenoid lipid molecule. beta-Selinene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number17066-67-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthaleneChEBI
b-SelineneGenerator
Β-selineneGenerator
(+)-beta-SelineneHMDB
beta-EudesmeneHMDB
Cyperene IIHMDB
Eudesma-4(14),11-dieneHMDB
Selina-4(10),11-dieneHMDB
Selina-4(14),11-dieneHMDB
(+)-β-Selinenebiospider
β-Eudesmenebiospider
β-Selinenebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0033 g/LALOGPS
logP5.26ALOGPS
logP4.58ChemAxon
logS-4.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity66.38 m³·mol⁻¹ChemAxon
Polarizability26.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24
IUPAC name4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-decahydronaphthalene
InChI IdentifierInChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3
InChI KeyYOVSPTNQHMDJAG-UHFFFAOYSA-N
Isomeric SMILESCC(=C)C1CCC2(C)CCCC(=C)C2C1
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
Classification
Description Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentEudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
Alternative Parents
Substituents
  • Eudesmane, isoeudesmane or cycloeudesmane 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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 88.16%; H 11.84%DFC
Melting PointNot Available
Boiling PointBp6 121-122°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +61DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSbeta-Selinene, non-derivatized, GC-MS Spectrumsplash10-052f-9600000000-77ccff44fcef614446d5Spectrum
GC-MSbeta-Selinene, non-derivatized, GC-MS Spectrumsplash10-052f-9600000000-77ccff44fcef614446d5Spectrum
Predicted GC-MSbeta-Selinene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-1900000000-c67c8796ac11163894bcSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1490000000-e2713a1bd0819104728fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bti-3920000000-60cdd1952a5dc5fc4c41Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-6900000000-fd3bf19dfd43ab433ff7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-c035df9bd3eb79c7f213Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-ecc3e96a472787791505Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1910000000-c2b9a9f643ce1a3b09faSpectrum
NMRNot Available
ChemSpider ID453018
ChEMBL IDNot Available
KEGG Compound IDC09723
Pubchem Compound ID519361
Pubchem Substance IDNot Available
ChEBI ID10443
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34997
CRC / DFC (Dictionary of Food Compounds) IDJFB16-P:JFN78-R
EAFUS IDNot Available
Dr. Duke IDBETA-SELINENE|BETA-SELININE|(+)-SELINENE
BIGG IDNot Available
KNApSAcK IDC00003186
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID17066-67-0
GoodScent IDrw1053721
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 / Bioactivities
DescriptorIDDefinitionReference
anti malarial33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
anti plasmodial33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
herb
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.