Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:13:03 UTC
Update Date2021-10-13 06:54:18 UTC
HMDB IDHMDB0036154
Secondary Accession Numbers
  • HMDB36154
Metabolite Identification
Common Name(Z)-2,6,10-Bisabolatriene
Description(Z)-2,6,10-Bisabolatriene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, (Z)-2,6,10-bisabolatriene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on (Z)-2,6,10-Bisabolatriene.
Structure
Data?1563862829
Synonyms
ValueSource
(Z)-laquo gammaraquo -BisaboleneHMDB
(e)-g-BisaboleneGenerator
(e)-Γ-bisaboleneGenerator
Chemical FormulaC15H24
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
IUPAC Name(4E)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene
Traditional Name(E)-gamma-bisabolene
CAS Registry Number13062-00-5
SMILES
CC(C)=CCC\C(C)=C1/CCC(C)=CC1
InChI Identifier
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14-
InChI KeyXBGUIVFBMBVUEG-PFONDFGASA-N
Chemical Taxonomy
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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point280.00 to 281.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.009 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.704 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.058 g/LALOGPS
logP10(5.88) g/LALOGPS
logP10(4.78) g/LChemAxon
logS10(-3.6) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity71.09 m³·mol⁻¹ChemAxon
Polarizability26.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.8631661259
DarkChem[M-H]-148.80831661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-2,6,10-Bisabolatriene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ku-7900000000-f0996e8952fb933ec1a12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-2,6,10-Bisabolatriene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-2,6,10-Bisabolatriene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2,6,10-Bisabolatriene 10V, Positive-QTOFsplash10-0a4i-3790000000-d9bfff51a973f095b0f72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2,6,10-Bisabolatriene 20V, Positive-QTOFsplash10-0a59-6910000000-b3ba4af91c15ca820f022016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2,6,10-Bisabolatriene 40V, Positive-QTOFsplash10-0gb9-9400000000-c572c8e71209344306bb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2,6,10-Bisabolatriene 10V, Negative-QTOFsplash10-0udi-0090000000-b9ec3a3fca68549c9c682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2,6,10-Bisabolatriene 20V, Negative-QTOFsplash10-0udi-0190000000-c4fd97be688246991a842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2,6,10-Bisabolatriene 40V, Negative-QTOFsplash10-0079-4900000000-85130b2dad3062d4c6012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2,6,10-Bisabolatriene 10V, Positive-QTOFsplash10-0a59-9420000000-5092d8f0b03c4273c2ad2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2,6,10-Bisabolatriene 20V, Positive-QTOFsplash10-00kg-9300000000-f48deeaf43b19cf036f52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2,6,10-Bisabolatriene 40V, Positive-QTOFsplash10-066u-9100000000-6e8c9fc99a0906a174582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2,6,10-Bisabolatriene 10V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2,6,10-Bisabolatriene 20V, Negative-QTOFsplash10-0udi-0190000000-8f291e3c98cfd164ba302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2,6,10-Bisabolatriene 40V, Negative-QTOFsplash10-014i-5900000000-a8d4d6ee48d3fc56bc3f2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015018
KNApSAcK IDC00011631
Chemspider ID4509327
KEGG Compound IDC19748
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352437
PDB IDNot Available
ChEBI ID49239
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1389311
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.