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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:33 UTC
Update Date2022-03-07 02:53:16 UTC
HMDB IDHMDB0032218
Secondary Accession Numbers
  • HMDB32218
Metabolite Identification
Common Name(+/-)-Dihydrofarnesol
Description(+/-)-Dihydrofarnesol 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 (+/-)-Dihydrofarnesol.
Structure
Data?1563862233
Synonyms
ValueSource
2,3-DihydrofarnesolHMDB, MeSH
3,7,11-Trimethyl-6,10-dodecadien-1-olHMDB
Chemical FormulaC15H28O
Average Molecular Weight224.3822
Monoisotopic Molecular Weight224.214015518
IUPAC Name3,7,11-trimethyldodeca-6,10-dien-1-ol
Traditional Name3,7,11-trimethyldodeca-6,10-dien-1-ol
CAS Registry Number51411-24-6
SMILES
CC(CCO)CCC=C(C)CCC=C(C)C
InChI Identifier
InChI=1S/C15H28O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3
InChI KeyOOOOFOPLSIWRAR-UHFFFAOYSA-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
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP5.15ALOGPS
logP4.41ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)17.11ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity74.29 m³·mol⁻¹ChemAxon
Polarizability29.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+154.91331661259
DarkChem[M-H]-155.34531661259
DeepCCS[M+H]+157.75930932474
DeepCCS[M-H]-155.40130932474
DeepCCS[M-2H]-190.31530932474
DeepCCS[M+Na]+165.03730932474
AllCCS[M+H]+161.332859911
AllCCS[M+H-H2O]+157.832859911
AllCCS[M+NH4]+164.532859911
AllCCS[M+Na]+165.432859911
AllCCS[M-H]-162.132859911
AllCCS[M+Na-2H]-163.432859911
AllCCS[M+HCOO]-164.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+/-)-DihydrofarnesolCC(CCO)CCC=C(C)CCC=C(C)C2268.4Standard polar33892256
(+/-)-DihydrofarnesolCC(CCO)CCC=C(C)CCC=C(C)C1643.5Standard non polar33892256
(+/-)-DihydrofarnesolCC(CCO)CCC=C(C)CCC=C(C)C1689.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+/-)-Dihydrofarnesol,1TMS,isomer #1CC(C)=CCCC(C)=CCCC(C)CCO[Si](C)(C)C1754.0Semi standard non polar33892256
(+/-)-Dihydrofarnesol,1TBDMS,isomer #1CC(C)=CCCC(C)=CCCC(C)CCO[Si](C)(C)C(C)(C)C1976.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-Dihydrofarnesol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aou-9720000000-8c3151e2f705800980382017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-Dihydrofarnesol GC-MS (1 TMS) - 70eV, Positivesplash10-0fir-7960000000-859762a2196f745f9bf02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-Dihydrofarnesol 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 - (+/-)-Dihydrofarnesol 10V, Positive-QTOFsplash10-056r-0390000000-d4674a97c2fe7c5e88f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Dihydrofarnesol 20V, Positive-QTOFsplash10-0aor-9740000000-fa273628aa6a4ec52e862017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Dihydrofarnesol 40V, Positive-QTOFsplash10-0aor-9300000000-223ee47d15fca2942cec2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Dihydrofarnesol 10V, Negative-QTOFsplash10-00di-0390000000-1b8f32a10399925e87012017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Dihydrofarnesol 20V, Negative-QTOFsplash10-006x-0790000000-d81622d5273b45a27c7d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Dihydrofarnesol 40V, Negative-QTOFsplash10-0a6u-4910000000-6d159840bc40371f0d342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Dihydrofarnesol 10V, Negative-QTOFsplash10-00di-0090000000-d3db97a570c8ea2b5dc52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Dihydrofarnesol 20V, Negative-QTOFsplash10-00dl-0690000000-c81e43712978d09492b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Dihydrofarnesol 40V, Negative-QTOFsplash10-00xr-4920000000-4978864c004a35a6f3372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Dihydrofarnesol 10V, Positive-QTOFsplash10-0059-5940000000-fed036704fde682f83562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Dihydrofarnesol 20V, Positive-QTOFsplash10-001i-9300000000-b1290a788cc0918d23572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Dihydrofarnesol 40V, Positive-QTOFsplash10-00l6-9000000000-4e687711eff8353ab9992021-09-22Wishart 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 IDFDB009288
KNApSAcK IDC00045534
Chemspider ID388362
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439223
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.