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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:36:57 UTC
Update Date2022-03-07 02:55:43 UTC
HMDB IDHMDB0038323
Secondary Accession Numbers
  • HMDB38323
Metabolite Identification
Common NameVerimol B
DescriptionVerimol B belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Verimol B has been detected, but not quantified in, fruits. This could make verimol b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Verimol B.
Structure
Data?1563863178
Synonyms
ValueSource
2-Hydroxy-1-(4-methoxyphenyl)propyl 4-methoxybenzoic acidHMDB
Chemical FormulaC18H20O5
Average Molecular Weight316.3484
Monoisotopic Molecular Weight316.13107375
IUPAC Name2-hydroxy-1-(4-methoxyphenyl)propyl 4-methoxybenzoate
Traditional Name2-hydroxy-1-(4-methoxyphenyl)propyl 4-methoxybenzoate
CAS Registry Number212516-35-3
SMILES
COC1=CC=C(C=C1)C(OC(=O)C1=CC=C(OC)C=C1)C(C)O
InChI Identifier
InChI=1S/C18H20O5/c1-12(19)17(13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3
InChI KeyPCUOEOPTDCUNQQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentP-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • P-methoxybenzoic acid or derivatives
  • Benzoate ester
  • Benzyloxycarbonyl
  • Phenylpropane
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
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 Solubility0.046 g/LALOGPS
logP3.17ALOGPS
logP3.17ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)14.39ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity86 m³·mol⁻¹ChemAxon
Polarizability33.93 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]+175.5631661259
DarkChem[M-H]-179.07931661259
DeepCCS[M+H]+173.45430932474
DeepCCS[M-H]-171.09630932474
DeepCCS[M-2H]-205.19830932474
DeepCCS[M+Na]+180.42530932474
AllCCS[M+H]+178.032859911
AllCCS[M+H-H2O]+174.732859911
AllCCS[M+NH4]+181.132859911
AllCCS[M+Na]+181.932859911
AllCCS[M-H]-179.132859911
AllCCS[M+Na-2H]-179.132859911
AllCCS[M+HCOO]-179.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Verimol BCOC1=CC=C(C=C1)C(OC(=O)C1=CC=C(OC)C=C1)C(C)O3631.1Standard polar33892256
Verimol BCOC1=CC=C(C=C1)C(OC(=O)C1=CC=C(OC)C=C1)C(C)O2571.7Standard non polar33892256
Verimol BCOC1=CC=C(C=C1)C(OC(=O)C1=CC=C(OC)C=C1)C(C)O2553.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Verimol B,1TMS,isomer #1COC1=CC=C(C(=O)OC(C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C)C=C12554.9Semi standard non polar33892256
Verimol B,1TBDMS,isomer #1COC1=CC=C(C(=O)OC(C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C(C)(C)C)C=C12805.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Verimol B GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dm-6930000000-74d1f4b0fef0ad7316782017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Verimol B GC-MS (1 TMS) - 70eV, Positivesplash10-0079-9741000000-7c8e78009b8bc0453aa92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Verimol B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Verimol B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Verimol B , positive-QTOFsplash10-000i-1900000000-088a978707ec5a18257b2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol B 10V, Positive-QTOFsplash10-014j-0469000000-800cb1c2a5a94a73b15b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol B 20V, Positive-QTOFsplash10-014j-0894000000-b8d227de1c54bb7984ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol B 40V, Positive-QTOFsplash10-00kb-0930000000-1a4cead44ae1dff065532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol B 10V, Negative-QTOFsplash10-014i-0219000000-d4bb08ded7a3f65d885e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol B 20V, Negative-QTOFsplash10-0gba-0694000000-f9a9a950c9d14443ff802016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol B 40V, Negative-QTOFsplash10-0pb9-1920000000-f27a4b2ab26252a5a2ad2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol B 10V, Positive-QTOFsplash10-00xr-0901000000-b2d48e8349c864bef0a62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol B 20V, Positive-QTOFsplash10-0002-1900000000-a068bd676b5ffceec10f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol B 40V, Positive-QTOFsplash10-000i-1900000000-3577e59170c296389d902021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol B 10V, Negative-QTOFsplash10-014i-0139000000-aa2c0ae0f4c94dd9527c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol B 20V, Negative-QTOFsplash10-0lka-0960000000-397ac8bace093aee507f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol B 40V, Negative-QTOFsplash10-0a4i-3900000000-c0df383f8834f0084bac2021-09-24Wishart 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 IDFDB017658
KNApSAcK IDC00058013
Chemspider ID22370444
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45360335
PDB IDNot Available
ChEBI ID175066
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.. .