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Showing Compound 5(1->10)-Abeo-1,12-patchoulanediol (FDB016303)

Record Information
Version1.0
Creation date2010-04-08 22:12:21 UTC
Update date2019-11-26 03:13:00 UTC
Primary IDFDB016303
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5(1->10)-Abeo-1,12-patchoulanediol
Description5(1->10)-Abeo-1,12-patchoulanediol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 5(1->10)-Abeo-1,12-patchoulanediol has been detected, but not quantified in, herbs and spices. This could make 5(1->10)-abeo-1,12-patchoulanediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5(1->10)-Abeo-1,12-patchoulanediol.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP2.87ALOGPS
logP2.14ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)18ChemAxon
pKa (Strongest Basic)0.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.07 m³·mol⁻¹ChemAxon
Polarizability28.06 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H26O2
IUPAC name(1R,3S,6S,7S,8S)-6-(hydroxymethyl)-2,2,8-trimethyltricyclo[5.3.1.0³,⁸]undecan-3-ol
InChI IdentifierInChI=1S/C15H26O2/c1-13(2)11-5-6-14(3)12(8-11)10(9-16)4-7-15(13,14)17/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12+,14+,15+/m1/s1
InChI KeyRTSORXBIZDRAMP-MUGBGTHKSA-N
Isomeric SMILES[H][C@@]12C[C@H]3CC[C@]1(C)[C@](O)(CC[C@@H]2CO)C3(C)C
Average Molecular Weight238.3657
Monoisotopic Molecular Weight238.193280076
Classification
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Cyclic alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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 75.58%; H 10.99%; O 13.42%DFC
Melting PointMp 132.5-133°DFC
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-MS5(1->10)-Abeo-1,12-patchoulanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00vi-9860000000-3806c6230c5f0f6ba881Spectrum
Predicted GC-MS5(1->10)-Abeo-1,12-patchoulanediol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01dr-9135000000-320bcf9d311630b46ecdSpectrum
Predicted GC-MS5(1->10)-Abeo-1,12-patchoulanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5(1->10)-Abeo-1,12-patchoulanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-0090000000-f4fbd5ea067356e9aa8f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0190000000-ee52ff9b4d4835cb7b522016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-3960000000-2854d2b21a4ba9eb20332016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-771218ebab04c1193da72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0190000000-c34dbe18d989138088e22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-1970000000-8d39aa651dab86092af02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-f9d1e2ca69aa56a5a13c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gbi-0590000000-b2326c3ced0b1d460af62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9820000000-5a0359d45249e6a6e0662021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-e665f494a7390ebf108d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-e665f494a7390ebf108d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0090000000-e7c7c1fef4e272f350162021-09-23View 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 IDHMDB37284
CRC / DFC (Dictionary of Food Compounds) IDKQL40-A:KQL40-A
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