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(2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one (FDB002855)

Record Information
Version1.0
Creation date2010-04-08 22:05:33 UTC
Update date2019-11-26 02:58:03 UTC
Primary IDFDB002855
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one
Description(2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one 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 (2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one.
CAS Number79421-76-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.54ALOGPS
logP3.34ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)16.24ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity75.6 m³·mol⁻¹ChemAxon
Polarizability28.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24O2
IUPAC name(6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trien-4-one
InChI IdentifierInChI=1S/C15H24O2/c1-12(2)10-15(17)11-14(4)7-5-6-13(3)8-9-16/h7-8,10,16H,5-6,9,11H2,1-4H3/b13-8+,14-7+
InChI KeyVCXVMWVWGVWZPY-CCLLZULESA-N
Isomeric SMILESCC(C)=CC(=O)C\C(C)=C\CC\C(C)=C\CO
Average Molecular Weight236.3499
Monoisotopic Molecular Weight236.177630012
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
  • Sesquiterpenoid
  • Farsesane sesquiterpenoid
  • Fatty alcohol
  • Fatty acyl
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.23%; H 10.23%; O 13.54%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ul9-9740000000-b6f4a84750e10641d99aSpectrum
Predicted GC-MS(2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-025l-9550000000-74359f715cb40e57df13Spectrum
Predicted GC-MS(2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-1490000000-725b3d3f06c8cee83ba22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-6930000000-5ca45ceaf12b13bc65292016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvi-9400000000-37555a8099405b24aad02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-6a0a5b1e24378ae6e6902016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-5390000000-1c1763e4f179950e262e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9410000000-8a7c55d19caea3be3a132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1190000000-822031d72213fbef77882021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001a-5890000000-4d14c7f1b868b48b1f6e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01pk-9500000000-3799682da972fe53dd382021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fs9-4940000000-47505850ca928b078eae2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053s-9710000000-eac1c77758621b966a912021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0apl-9500000000-82c2c9200f67c8f2611a2021-09-24View Spectrum
NMRNot Available
ChemSpider ID30776860
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30891
CRC / DFC (Dictionary of Food Compounds) IDCOB01-T:COC15-F
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