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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:57:42 UTC
Update Date2021-10-13 06:52:21 UTC
HMDB IDHMDB0035913
Secondary Accession Numbers
  • HMDB35913
Metabolite Identification
Common Namebeta-Farnesene
Descriptionbeta-Farnesene, also known as (Z)-b-farnesene or b-cis-farnesene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on beta-Farnesene.
Structure
Data?1563862792
Synonyms
ValueSource
(6Z)-7,11-Dimethyl-3-methylene-1,6,10-dodecatrieneChEBI
(Z)-beta-FarneseneChEBI
beta-(Z)-FarneseneChEBI
beta-cis-FarneseneChEBI
(Z)-b-FarneseneGenerator
(Z)-Β-farneseneGenerator
b-(Z)-FarneseneGenerator
Β-(Z)-farneseneGenerator
b-cis-FarneseneGenerator
Β-cis-farneseneGenerator
b-FarneseneGenerator
Β-farneseneGenerator
7,11-Dimethyl-3-methylene-1,6,10-dodecatrieneHMDB
cis-b-FarneseneGenerator
cis-Β-farneseneGenerator
beta-FarneseneMeSH
Chemical FormulaC15H24
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
IUPAC Name(6Z)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene
Traditional Name(Z)-β-farnesene
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C/CCC(=C)C=C
InChI Identifier
InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12-
InChI KeyJSNRRGGBADWTMC-QINSGFPZSA-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
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Alkatetraene
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point272.50 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.009 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.139 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0034 g/LALOGPS
logP10(5.7) g/LALOGPS
logP10(5.2) g/LChemAxon
logS10(-4.8) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity72.18 m³·mol⁻¹ChemAxon
Polarizability26.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.51931661259
DarkChem[M-H]-149.6631661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Farnesene GC-MS (Non-derivatized) - 70eV, Positivesplash10-06dr-9800000000-0cf1a88b3286d23cfee82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Farnesene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00kf-9200000000-8fe9965c757993a3da3c2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Farnesene 10V, Positive-QTOFsplash10-0a4i-2590000000-97aec58a39dbd95191c22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Farnesene 20V, Positive-QTOFsplash10-0api-9820000000-5cfce39fed14f59cb32c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Farnesene 40V, Positive-QTOFsplash10-0uxr-9100000000-b58552bbf4bf6991f2392016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Farnesene 10V, Negative-QTOFsplash10-0udi-0090000000-8679dd3e5f4e50a4cded2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Farnesene 20V, Negative-QTOFsplash10-0udi-0190000000-6ebdcd800d0f42496ce22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Farnesene 40V, Negative-QTOFsplash10-0kg9-4900000000-74d9a26b7a0e990038eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Farnesene 10V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Farnesene 20V, Negative-QTOFsplash10-0udi-0290000000-452458c093084cfa46782021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Farnesene 40V, Negative-QTOFsplash10-00mn-5900000000-43455a50f927d4e736852021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Farnesene 10V, Positive-QTOFsplash10-060s-9710000000-994d4c690288900708592021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Farnesene 20V, Positive-QTOFsplash10-0a7l-9300000000-4a11eb2cdd00336af5af2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Farnesene 40V, Positive-QTOFsplash10-0lgl-9100000000-0525b6ed5a080a68463b2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014702
KNApSAcK IDC00029350
Chemspider ID4476201
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFarnesene
METLIN IDNot Available
PubChem Compound5317319
PDB IDNot Available
ChEBI ID39242
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1551951
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.