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Showing Compound Verimol E (FDB015422)

Record Information
Version1.0
Creation date2010-04-08 22:11:50 UTC
Update date2019-11-26 03:11:34 UTC
Primary IDFDB015422
Secondary Accession Numbers
  • FDB015366
Chemical Information
FooDB NameVerimol E
DescriptionVerimol D belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Verimol D has been detected, but not quantified in, fruits. This could make verimol D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Verimol D.
CAS Number212516-37-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,2-Bis(4-methoxyphenyl)-1,3-butanediol, 9ciHMDB
Verimol Edb_source
Predicted Properties
PropertyValueSource
Water Solubility0.098 g/LALOGPS
logP2.69ALOGPS
logP2.35ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)14.03ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity85.56 m³·mol⁻¹ChemAxon
Polarizability33.54 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H22O4
IUPAC name1,2-bis(4-methoxyphenyl)butane-1,3-diol
InChI IdentifierInChI=1S/C18H22O4/c1-12(19)17(13-4-8-15(21-2)9-5-13)18(20)14-6-10-16(22-3)11-7-14/h4-12,17-20H,1-3H3
InChI KeyKKTBJMXEKPXZHK-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(C=C1)C(O)C(C(C)O)C1=CC=C(OC)C=C1
Average Molecular Weight302.3649
Monoisotopic Molecular Weight302.151809192
Classification
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Phenylpropane
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Secondary alcohol
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic alcohol
  • 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
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.50%; H 7.33%; O 21.17%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +7 (c, 0.43 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSVerimol D, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000l-7920000000-584cdd12b2fc89bb2babSpectrum
Predicted GC-MSVerimol D, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a7i-6977500000-632f2296dbb23c24a0d7Spectrum
Predicted GC-MSVerimol D, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0192000000-8c570fce1590a063569a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0591000000-ac51c54918c5bcee70772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05n0-2970000000-f5971b8590ae60025f8f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0269000000-753235a3e022ae5d19272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgi-0592000000-efc350836edb695e4d1d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052e-0930000000-825dd6af4d08017a1acf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0095000000-9cac78d0c1acb1ed38912021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054x-1490000000-8220bd14b5d22e890d712021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9780000000-91362951bbdec3109ae62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0931000000-d28a04e2e1650b212d762021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016s-0920000000-efba0be6e5660a5622672021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05gi-2910000000-8b0bf42a2b6e97d1b0ad2021-09-22View 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 IDHMDB36472
CRC / DFC (Dictionary of Food Compounds) IDJZZ02-I:KBY28-O
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