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Showing Compound Zedoarol (FDB017441)

Record Information
Version1.0
Creation date2010-04-08 22:13:05 UTC
Update date2018-05-29 01:31:45 UTC
Primary IDFDB017441
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameZedoarol
DescriptionZedoarol belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. Based on a literature review a small amount of articles have been published on Zedoarol.
CAS Number103994-22-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP2.06ALOGPS
logP2.43ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)12.46ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity68.71 m³·mol⁻¹ChemAxon
Polarizability26.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H18O3
IUPAC name4a-hydroxy-3,5-dimethyl-8-methylidene-4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[6,5-b]furan-4-one
InChI IdentifierInChI=1S/C15H18O3/c1-8-6-12-13(9(2)7-18-12)14(16)15(17)10(3)4-5-11(8)15/h7,10-11,17H,1,4-6H2,2-3H3
InChI KeyCKDRPCYJCDMPFO-UHFFFAOYSA-N
Isomeric SMILESCC1CCC2C(=C)CC3=C(C(C)=CO3)C(=O)C12O
Average Molecular Weight246.3016
Monoisotopic Molecular Weight246.125594442
Classification
Description Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentGuaianes
Alternative Parents
Substituents
  • Guaiane sesquiterpenoid
  • Cycloheptafuran
  • Aryl ketone
  • Aryl alkyl ketone
  • Cyclic alcohol
  • Furan
  • Tertiary alcohol
  • Heteroaromatic compound
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-MSZedoarol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05u2-7920000000-59a04e3a2e4cb78c00ecSpectrum
Predicted GC-MSZedoarol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fdn-9731000000-76a252b6f18f0a0eeabeSpectrum
Predicted GC-MSZedoarol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSZedoarol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-d0ea8342b45d1cb88a332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-7590000000-b4cdaf09957c845afbde2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9120000000-3413747b5c83bd7adc472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-e10f3f664863537b9bdb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-3ebcca8feb4b8610df2e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0037-9530000000-29e8ab0b9398bdc2b7522016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-db338c5d740c9ec522102021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-3950000000-87bb791439f30710511c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7l-9680000000-dfda63175e95a2cc79222021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-851e47b490f6973ef9e52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-3df4d946ab283032c6b92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bm-2790000000-d1a9e60deee5c4361c572021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC17490
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38202
CRC / DFC (Dictionary of Food Compounds) IDKXR40-B:KXR40-B
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00020430
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
Processing...
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