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Showing Compound 3'-Deoxyoleacein (FDB016569)

Record Information
Version1.0
Creation date2010-04-08 22:12:31 UTC
Update date2019-11-26 03:13:28 UTC
Primary IDFDB016569
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3'-Deoxyoleacein
Description3'-Deoxyoleacein belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. 3'-Deoxyoleacein has been detected, but not quantified in, a few different foods, such as fats and oils, fruits, and herbs and spices. This could make 3'-deoxyoleacein a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'-Deoxyoleacein.
CAS Number289030-99-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP2.95ALOGPS
logP1.83ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity83.27 m³·mol⁻¹ChemAxon
Polarizability32.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H20O5
IUPAC name2-(4-hydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate
InChI IdentifierInChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2+
InChI KeyVPOVFCBNUOUZGG-JLZUIIAYSA-N
Isomeric SMILESC\C=C(/C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1
Average Molecular Weight304.3377
Monoisotopic Molecular Weight304.13107375
Classification
Description Belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassTyrosols and derivatives
Direct ParentTyrosols and derivatives
Alternative Parents
Substituents
  • Tyrosol derivative
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Enal
  • Alpha-hydrogen aldehyde
  • Alpha,beta-unsaturated aldehyde
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aldehyde
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3'-Deoxyoleacein, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4r-1910000000-f8c20444b6a2021edaa0Spectrum
Predicted GC-MS3'-Deoxyoleacein, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ts-2902000000-df3b71f7190289a5e564Spectrum
Predicted GC-MS3'-Deoxyoleacein, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0954000000-20cf00dd811eca4d0a902016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1910000000-b7717b440b5f567855962016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-7900000000-a83fc18b5bd0c8b127462016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-0905000000-ff8adab3a211164372bb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-015i-1900000000-9480a4e1a7662acb99d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-4900000000-ebf28c576d30094484a22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0390000000-fe2390e9769b0e5d2a922021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-3980000000-a983617708a4919a93dd2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-6900000000-ff1accf73a4bb6bccef82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-072j-1690000000-bb9623e54ae42859cf0c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-2950000000-ceb8b1ac55d9314d7b6b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-4900000000-3654051552d098035b2e2021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID15948324
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37494
CRC / DFC (Dictionary of Food Compounds) IDKQR08-A:KRO12-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
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