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Showing Compound S-beta-Bisabolene (FDB015006)

Record Information
Version1.0
Creation date2010-04-08 22:11:35 UTC
Update date2019-11-26 03:11:06 UTC
Primary IDFDB015006
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameS-beta-Bisabolene
Descriptionbeta-Bisabolene, also known as β-bisabolen, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on beta-Bisabolene.
CAS Number495-61-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
beta-BisabolenChEBI
b-BisabolenGenerator
Β-bisabolenGenerator
b-BisaboleneGenerator
Β-bisaboleneGenerator
1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene, 9ciHMDB
b-LimeneHMDB
(-)-β-bisabolenebiospider
(S)-1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexenebiospider
1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-(S)-cyclohexenebiospider
L-β-bisabolenebiospider
S-2,7(14),10-Bisabolatrienemanual
Predicted Properties
PropertyValueSource
Water Solubility0.0084 g/LALOGPS
logP6.01ALOGPS
logP4.88ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity70.28 m³·mol⁻¹ChemAxon
Polarizability26.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24
IUPAC name1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene
InChI IdentifierInChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3
InChI KeyXZRVRYFILCSYSP-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCCC(=C)C1CCC(C)=CC1
Average Molecular Weight204.357
Monoisotopic Molecular Weight204.187800773
Classification
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Bisabolane sesquiterpenoid
  • Sesquiterpenoid
  • Branched unsaturated hydrocarbon
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
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 PointBp10.5 129-130°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D -84.4DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSbeta-Bisabolene, non-derivatized, GC-MS Spectrumsplash10-00kf-9410000000-63ed3a2552a50f20d1fbSpectrum
GC-MSbeta-Bisabolene, non-derivatized, GC-MS Spectrumsplash10-00kf-9410000000-63ed3a2552a50f20d1fbSpectrum
Predicted GC-MSbeta-Bisabolene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ku-8900000000-b5e8bef116c36f3c7a40Spectrum
Predicted GC-MSbeta-Bisabolene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2590000000-fd68a2260bfbe24513a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0awa-6920000000-b21a83e480545844422e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9500000000-c38fb04c487d0a0996f52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-0c7a878f4ef6557589642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-264e21dc612310f89e882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-4900000000-6e125b11a010c1f0a78b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a5a-9210000000-cbb92e1430f15670a7bb2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014m-9200000000-9242f7b642518643aa202021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9100000000-8a07ab30eec7b0f5a1e52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-4150f1129715474ed6682021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-4910000000-8cb80a1548e47012d0222021-09-25View Spectrum
NMRNot Available
ChemSpider ID357775
ChEMBL IDNot Available
KEGG Compound IDC16775
Pubchem Compound ID403919
Pubchem Substance IDNot Available
ChEBI ID49263
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35992
CRC / DFC (Dictionary of Food Compounds) IDJVX46-M:JXW61-W
EAFUS IDNot Available
Dr. Duke IDBETA-BISABOLENE
BIGG IDNot Available
KNApSAcK IDC00007242
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID495-61-4
GoodScent IDrw1054141
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
abortifacient50691 A chemical substance that interrupts pregnancy after implantation.DUKE
anti rhinoviral22587 A substance that destroys or inhibits replication of viruses.DUKE
anti ulcer49201 One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract.DUKE
anti viral22587 A substance that destroys or inhibits replication of viruses.DUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
stomachicDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
balsamic
  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
  2. 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.