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(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol (FDB013791)

Record Information
Version1.0
Creation date2010-04-08 22:10:54 UTC
Update date2019-11-26 03:09:03 UTC
Primary IDFDB013791
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol
Description(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review a small amount of articles have been published on (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol.
CAS Number26549-03-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility9.4e-05 g/LALOGPS
logP8.88ALOGPS
logP8.7ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)16.33ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity120.04 m³·mol⁻¹ChemAxon
Polarizability49.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC25H48O
IUPAC name(2E,6E)-3,7,11,15,19-pentamethylicosa-2,6-dien-1-ol
InChI IdentifierInChI=1S/C25H48O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h17,19,21-23,26H,7-16,18,20H2,1-6H3/b24-17+,25-19+
InChI KeyQVAALZYWZYXTTP-OCQYTUGVSA-N
Isomeric SMILESCC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C\CO
Average Molecular Weight364.648
Monoisotopic Molecular Weight364.370516158
Classification
Description Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesterterpenoids
Direct ParentSesterterpenoids
Alternative Parents
Substituents
  • Sesterterpenoid
  • Polyprenol skeleton
  • Long chain fatty alcohol
  • 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
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 82.35%; H 13.27%; O 4.39%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(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004v-6974000000-2a4ef83362351793f064Spectrum
Predicted GC-MS(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-9662400000-929722a3e0060ef13589Spectrum
Predicted GC-MS(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0019000000-26a5bfea5d7bfa8ec3cd2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-6594000000-168599d0c61a9ac4f3612016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lk9-8492000000-000c602b2936bbdc9d372016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-fda727f85fbc83ae52b72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0009000000-90110778a917f2b5b8e32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-4329000000-f86fbce832bede770d4f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-2139000000-53cbd68b1680b61365472021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0r6r-7922000000-47206d16350d1d28e9072021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac1-9200000000-ef7f233e156cec39d6b52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-7898b749e7c4ad06216b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-ad655a046cb3c2e3f2702021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ow-2149000000-640b8eae45a08972a8412021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID57418214
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35154
CRC / DFC (Dictionary of Food Compounds) IDJHF73-M:JHF89-V
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