Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:42:53 UTC
Update Date2022-03-07 02:54:57 UTC
HMDB IDHMDB0036558
Secondary Accession Numbers
  • HMDB36558
Metabolite Identification
Common Name(S)-Verimol F
Description(S)-Verimol F belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups (S)-Verimol F has been detected, but not quantified in, fruits. This could make (S)-verimol F a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Verimol F.
Structure
Data?1563862889
SynonymsNot Available
Chemical FormulaC17H20O3
Average Molecular Weight272.3389
Monoisotopic Molecular Weight272.141244506
IUPAC Name1,1-bis(4-methoxyphenyl)propan-2-ol
Traditional Name1,1-bis(4-methoxyphenyl)propan-2-ol
CAS Registry Number212516-39-7
SMILES
COC1=CC=C(C=C1)C(C(C)O)C1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C17H20O3/c1-12(18)17(13-4-8-15(19-2)9-5-13)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3
InChI KeyNHUSVJTYMHDUAP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenylpropane
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Secondary alcohol
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP3.63ALOGPS
logP3.09ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity79.54 m³·mol⁻¹ChemAxon
Polarizability30.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+166.71131661259
DarkChem[M-H]-169.27431661259
DeepCCS[M+H]+170.230932474
DeepCCS[M-H]-167.84230932474
DeepCCS[M-2H]-200.72830932474
DeepCCS[M+Na]+176.29330932474
AllCCS[M+H]+166.232859911
AllCCS[M+H-H2O]+162.532859911
AllCCS[M+NH4]+169.732859911
AllCCS[M+Na]+170.732859911
AllCCS[M-H]-170.432859911
AllCCS[M+Na-2H]-170.432859911
AllCCS[M+HCOO]-170.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-Verimol FCOC1=CC=C(C=C1)C(C(C)O)C1=CC=C(OC)C=C13194.6Standard polar33892256
(S)-Verimol FCOC1=CC=C(C=C1)C(C(C)O)C1=CC=C(OC)C=C12226.7Standard non polar33892256
(S)-Verimol FCOC1=CC=C(C=C1)C(C(C)O)C1=CC=C(OC)C=C12265.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-Verimol F,1TMS,isomer #1COC1=CC=C(C(C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C)C=C12168.2Semi standard non polar33892256
(S)-Verimol F,1TBDMS,isomer #1COC1=CC=C(C(C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C(C)(C)C)C=C12418.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Verimol F GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-2390000000-446d63db04f2bead4de82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Verimol F GC-MS (1 TMS) - 70eV, Positivesplash10-004i-9483000000-e818ef1a7dafa117d6502017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Verimol F GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Verimol F 10V, Positive-QTOFsplash10-0ab9-0090000000-df8de5158c44b2dcf8f02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Verimol F 20V, Positive-QTOFsplash10-0ab9-0090000000-e5c6f3e38232a3d2c0252016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Verimol F 40V, Positive-QTOFsplash10-0a6r-0390000000-01e64807b95e021593cd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Verimol F 10V, Negative-QTOFsplash10-00di-0090000000-ce10a1a6f116ce09b9062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Verimol F 20V, Negative-QTOFsplash10-00fr-0090000000-fcae653c0f1402a578142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Verimol F 40V, Negative-QTOFsplash10-08i0-0390000000-7b2f8b38fc56b8f01d542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Verimol F 10V, Negative-QTOFsplash10-00di-0090000000-12e0c3d98d06dcd930752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Verimol F 20V, Negative-QTOFsplash10-0006-8590000000-803448753ae23020f2cc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Verimol F 40V, Negative-QTOFsplash10-075d-2950000000-e02d58a1aa4e17231abf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Verimol F 10V, Positive-QTOFsplash10-0ab9-0290000000-8594f3de613623bfb3442021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Verimol F 20V, Positive-QTOFsplash10-0002-0930000000-2448c1e74857cf537d2d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Verimol F 40V, Positive-QTOFsplash10-05i1-0970000000-a195177dcd610542f5812021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015461
KNApSAcK IDNot Available
Chemspider ID10276086
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21668703
PDB IDNot Available
ChEBI ID174591
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .