Record Information
Version1.0
Creation date2010-04-08 22:15:23 UTC
Update date2019-11-26 03:19:42 UTC
Primary IDFDB020968
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol
Description(-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa) (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol has been detected, but not quantified in, a few different foods, such as beverages, herbs and spices, and root vegetables. This could make (-)-(e)-1-(4-hydroxyphenyl)-7-phenyl-6-hepten-3-ol a potential biomarker for the consumption of these foods.
CAS Number158697-54-2
Structure
Thumb
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP4.66ALOGPS
logP4.76ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10.3ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity88.17 m³·mol⁻¹ChemAxon
Polarizability33.77 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC19H22O2
IUPAC name4-[(6E)-3-hydroxy-7-phenylhept-6-en-1-yl]phenol
InChI IdentifierInChI=1S/C19H22O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,18,20-21H,5,9-10,13H2/b8-4+
InChI KeyPXPIJNMPDAFWSF-XBXARRHUSA-N
Isomeric SMILESOC(CC\C=C\C1=CC=CC=C1)CCC1=CC=C(O)C=C1
Average Molecular Weight282.3768
Monoisotopic Molecular Weight282.161979948
Classification
Description belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassLinear diarylheptanoids
Direct ParentLinear diarylheptanoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 80.82%; H 7.85%; O 11.33%DFC
Melting PointMp 94-95°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D -66.8 (c, 0.17 in MeOH)DFC
Spectroscopic UV Data278 (e 3900) (MeOH)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aor-0900000000-6751730f87642743ba07JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-03fu-6965600000-ae246ce4e4b0946e9bcdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-0190000000-557f8ccdc55faaea2c46JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06e9-0920000000-cd8f4ee70b71a98bb6f6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kbf-6900000000-006b586925e99c93586eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-c97c4546e0473d63308dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0290000000-bb8a7d84188e3300372fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05gl-2910000000-4d829074e47c4fb00483JSpectraViewer
ChemSpider ID8214993
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10039429
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41090
CRC / DFC (Dictionary of Food Compounds) IDNHK97-N:NHL00-K
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