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Showing Compound (S,Z)-2,7,10-Bisabolatriene (FDB014953)

Record Information
Version1.0
Creation date2010-04-08 22:11:34 UTC
Update date2019-11-26 03:11:01 UTC
Primary IDFDB014953
Secondary Accession Numbers
  • FDB013799
  • FDB005875
Chemical Information
FooDB Name(S,Z)-2,7,10-Bisabolatriene
Description2,7,10-Bisabolatriene, also known as cis-alpha-bisabolene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, 2,7,10-bisabolatriene is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on 2,7,10-Bisabolatriene.
CAS Number17627-44-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
cis-alpha-BisaboleneChEBI
cis-a-BisaboleneGenerator
cis-Α-bisaboleneGenerator
1,8,12-BisabolatrieneHMDB
4-(1,5-Dimethyl-1,4-hexadien-1-yl)-1-methyl-cyclohexeneHMDB
4-(1,5-Dimethyl-1,4-hexadienyl)-1-methyl-cyclohexeneHMDB
4-(1,5-Dimethyl-1,4-hexadienyl)-1-methylcyclohexene, 9ciHMDB
4-(1,5-Dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexeneHMDB
6-Methyl-2-(4-methylcyclohex-3-enyl)hept-2,5-dieneHMDB
a-Bisabolene?HMDB
a-LimeneHMDB
alpha-BisaboleneHMDB
Bisabola-4,7(11),9-trieneHMDB
FEMA 3331HMDB
(Z)-a-BisaboleneGenerator
(Z)-Α-bisaboleneGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP5.95ALOGPS
logP4.82ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity71.36 m³·mol⁻¹ChemAxon
Polarizability26.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24
IUPAC name1-methyl-4-[(2Z)-6-methylhepta-2,5-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,5,9-11H2,1-4H3/b14-7-
InChI KeyYHBUQBJHSRGZNF-AUWJEWJLSA-N
Isomeric SMILESCC(C)=CC\C=C(\C)C1CCC(C)=CC1
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
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
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 88.16%; H 11.84%DFC
Melting PointNot Available
Boiling PointBp12 155-157°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D +8 (c, 1 in EtOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MScis-alpha-Bisabolene, non-derivatized, GC-MS Spectrumsplash10-0006-9400000000-576519ffe2ba01b6c4c3Spectrum
GC-MScis-alpha-Bisabolene, non-derivatized, GC-MS Spectrumsplash10-0006-9400000000-576519ffe2ba01b6c4c3Spectrum
Predicted GC-MScis-alpha-Bisabolene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052r-5900000000-a812889865879cbf4026Spectrum
Predicted GC-MScis-alpha-Bisabolene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2690000000-1854756b571fb37095022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0awa-6910000000-1e87e31d3933669b57092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9400000000-061d6056005f5a65828f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-81dda3745c41269261fc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-5727e5b0323d38ca0d8e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-4900000000-aaf3a5a5f258fb429ece2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-6132f923f45ce08bf3102021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fr7-5930000000-547fa0da9e0ebceba8e82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053s-9210000000-04f4b8e8c9ac5369e9102021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kg-9200000000-abe260239558b7dcf1502021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-ee852b066c969b19b1a42021-09-24View Spectrum
NMRNot Available
ChemSpider ID4509521
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352653
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35161
CRC / DFC (Dictionary of Food Compounds) IDJHG85-W:JXL74-Z
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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