Record Information
Version1.0
Creation date2010-04-08 22:10:52 UTC
Update date2019-11-26 03:08:54 UTC
Primary IDFDB013708
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol
Description(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a small amount of articles have been published on (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0041 g/LALOGPS
logP5.92ALOGPS
logP5.97ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)18.46ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity97.81 m³·mol⁻¹ChemAxon
Polarizability36.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H34O
IUPAC name(6Z,10Z)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol
InChI IdentifierInChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13-,19-15-
InChI KeyIQDXAJNQKSIPGB-ONPJFLAQSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C/CC\C(C)=C/CCC(C)(O)C=C
Average Molecular Weight290.4834
Monoisotopic Molecular Weight290.26096571
Classification
Description Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentAcyclic diterpenoids
Alternative Parents
Substituents
  • Acyclic diterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9380000000-c77794ed3e09d6c197c3Spectrum
Predicted GC-MS(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002k-9566000000-3de66bd985ebecc3bb18Spectrum
Predicted GC-MS(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0290000000-51816f182163901f617d2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06di-6970000000-548912138f409387b8ab2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gi0-9610000000-4dd7fe53f5cd9329bd2f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-89190f55ce9d4f41e9492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-9962228bd3b5f029598d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0l6r-6490000000-a81eda2079af1edf1abd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-9c39f4191949fb3c8e462021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2090000000-50e8fcdddfccc3277d172021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006t-2930000000-867aa4c73f31191d7ee52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-3890000000-40b6aa87e7246e4ced3d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059t-4910000000-92ad6fc03cba04e8a5812021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-9700000000-a999699dc79c743a0f0c2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
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 IDHMDB35083
CRC / DFC (Dictionary of Food Compounds) IDJQV37-R:JGD60-P
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
Black teaExpected but not quantifiedNot AvailableDFC CODES
Green teaExpected but not quantifiedNot AvailableDFC CODES
Herbal teaExpected but not quantifiedNot AvailableDFC CODES
Red teaExpected but not quantifiedNot AvailableDFC CODES
Showing 1 to 4 of 4 entries
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