Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:36:55 UTC
Update Date2022-03-07 02:54:56 UTC
HMDB IDHMDB0036474
Secondary Accession Numbers
  • HMDB36474
Metabolite Identification
Common NameVerimol G
DescriptionVerimol G belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Verimol G has been detected, but not quantified in, fruits. This could make verimol g a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Verimol G.
Structure
Data?1563862881
SynonymsNot Available
Chemical FormulaC20H26O5
Average Molecular Weight346.4174
Monoisotopic Molecular Weight346.178023942
IUPAC Name2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-1-(4-methoxyphenyl)propan-1-ol
Traditional Name2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-1-(4-methoxyphenyl)propan-1-ol
CAS Registry Number212516-40-0
SMILES
COC1=CC=C(C=C1)C(O)C(C)OC(C(C)O)C1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C20H26O5/c1-13(21)20(16-7-11-18(24-4)12-8-16)25-14(2)19(22)15-5-9-17(23-3)10-6-15/h5-14,19-22H,1-4H3
InChI KeyTXTILWZRXPOUKA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Benzylether
  • Phenylpropane
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Secondary alcohol
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Aromatic alcohol
  • Hydrocarbon derivative
  • 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 Solubility0.075 g/LALOGPS
logP2.95ALOGPS
logP2.83ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)13.45ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area68.15 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity95.93 m³·mol⁻¹ChemAxon
Polarizability37.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+182.25631661259
DarkChem[M-H]-181.49531661259
DeepCCS[M+H]+188.8630932474
DeepCCS[M-H]-186.50230932474
DeepCCS[M-2H]-220.76830932474
DeepCCS[M+Na]+196.1230932474
AllCCS[M+H]+189.832859911
AllCCS[M+H-H2O]+186.932859911
AllCCS[M+NH4]+192.632859911
AllCCS[M+Na]+193.332859911
AllCCS[M-H]-187.132859911
AllCCS[M+Na-2H]-187.532859911
AllCCS[M+HCOO]-188.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Verimol GCOC1=CC=C(C=C1)C(O)C(C)OC(C(C)O)C1=CC=C(OC)C=C13787.2Standard polar33892256
Verimol GCOC1=CC=C(C=C1)C(O)C(C)OC(C(C)O)C1=CC=C(OC)C=C12673.5Standard non polar33892256
Verimol GCOC1=CC=C(C=C1)C(O)C(C)OC(C(C)O)C1=CC=C(OC)C=C12661.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Verimol G,1TMS,isomer #1COC1=CC=C(C(OC(C)C(O[Si](C)(C)C)C2=CC=C(OC)C=C2)C(C)O)C=C12616.7Semi standard non polar33892256
Verimol G,1TMS,isomer #2COC1=CC=C(C(O)C(C)OC(C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C)C=C12588.5Semi standard non polar33892256
Verimol G,2TMS,isomer #1COC1=CC=C(C(OC(C)C(O[Si](C)(C)C)C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C)C=C12546.3Semi standard non polar33892256
Verimol G,1TBDMS,isomer #1COC1=CC=C(C(OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(OC)C=C2)C(C)O)C=C12868.4Semi standard non polar33892256
Verimol G,1TBDMS,isomer #2COC1=CC=C(C(O)C(C)OC(C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C(C)(C)C)C=C12865.7Semi standard non polar33892256
Verimol G,2TBDMS,isomer #1COC1=CC=C(C(OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C(C)(C)C)C=C13008.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Verimol G GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-2911000000-bdc7763cfd5d4a01e71a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Verimol G GC-MS (2 TMS) - 70eV, Positivesplash10-0a4i-1290100000-61befcbdff035ae8166e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Verimol G GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Verimol G 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 - Verimol G 10V, Negative-QTOFsplash10-0002-0209000000-ee93c667f5ddc4b703912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol G 20V, Negative-QTOFsplash10-0a59-0924000000-e62b8ca5c0e2bd578d282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol G 40V, Negative-QTOFsplash10-066r-1900000000-e158592387b7e9399f072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol G 10V, Negative-QTOFsplash10-0002-0209000000-12e3b6c5bc3da8098c7c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol G 20V, Negative-QTOFsplash10-01p6-1910000000-7031db353b63a41a44532021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol G 40V, Negative-QTOFsplash10-00kb-2900000000-8dc07ac9541cc6fcfa492021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol G 10V, Positive-QTOFsplash10-002b-0209000000-1766535aa0d3b66f725e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol G 20V, Positive-QTOFsplash10-014j-0914000000-43869ee4ab143730ab4e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol G 40V, Positive-QTOFsplash10-014i-0900000000-85b17c8e37726db927f92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol G 10V, Positive-QTOFsplash10-00kr-0902000000-a794533971981d8af29d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol G 20V, Positive-QTOFsplash10-05mk-1900000000-7e5e24ae5bb976b1e2f32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol G 40V, Positive-QTOFsplash10-0ab9-1900000000-a48fc389b749989b6bd22021-09-23Wishart 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 IDFDB015368
KNApSAcK IDC00058015
Chemspider ID22370446
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45360337
PDB IDNot Available
ChEBI ID175401
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.. .