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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:00:54 UTC
Update Date2023-02-21 17:24:35 UTC
HMDB IDHMDB0035071
Secondary Accession Numbers
  • HMDB35071
Metabolite Identification
Common NameVerimol I
DescriptionVerimol I belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Verimol I has been detected, but not quantified in, fruits. This could make verimol I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Verimol I.
Structure
Data?1677000275
Synonyms
ValueSource
(2E)-3-(4-Methoxyphenyl)prop-2-en-1-yl acetic acidHMDB
Chemical FormulaC12H14O3
Average Molecular Weight206.2378
Monoisotopic Molecular Weight206.094294314
IUPAC Name(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl acetate
Traditional Name(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl acetate
CAS Registry Number53484-54-1
SMILES
COC1=CC=C(\C=C\COC(C)=O)C=C1
InChI Identifier
InChI=1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+
InChI KeyXQNPFRPIWBMLRN-ONEGZZNKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.062 g/LALOGPS
logP2.98ALOGPS
logP2.1ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.81 m³·mol⁻¹ChemAxon
Polarizability22.82 ųChemAxon
Number of Rings1ChemAxon
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]+149.93731661259
DarkChem[M-H]-150.53331661259
DeepCCS[M+H]+150.01530932474
DeepCCS[M-H]-147.65730932474
DeepCCS[M-2H]-181.56530932474
DeepCCS[M+Na]+156.35830932474
AllCCS[M+H]+145.932859911
AllCCS[M+H-H2O]+141.932859911
AllCCS[M+NH4]+149.732859911
AllCCS[M+Na]+150.832859911
AllCCS[M-H]-149.632859911
AllCCS[M+Na-2H]-150.132859911
AllCCS[M+HCOO]-150.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Verimol ICOC1=CC=C(\C=C\COC(C)=O)C=C12646.8Standard polar33892256
Verimol ICOC1=CC=C(\C=C\COC(C)=O)C=C11684.7Standard non polar33892256
Verimol ICOC1=CC=C(\C=C\COC(C)=O)C=C11771.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Verimol I GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-6900000000-0a8203352d7b828b6e542017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Verimol I 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 I 10V, Positive-QTOFsplash10-0a4j-2790000000-99fb7ec042f3d86b0b882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol I 20V, Positive-QTOFsplash10-0002-1900000000-4babf1e0c0c92eba8f7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol I 40V, Positive-QTOFsplash10-000y-6900000000-d35aed528c1ea53bd7ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol I 10V, Negative-QTOFsplash10-0a4i-6490000000-5a25f80aa21f0b93c2532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol I 20V, Negative-QTOFsplash10-0a4i-9210000000-85c8732ad0d3a10773f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol I 40V, Negative-QTOFsplash10-0a4i-9300000000-3189b72ff1d76e5720e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol I 10V, Negative-QTOFsplash10-0a4j-9600000000-f0fab6b809eb159162ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol I 20V, Negative-QTOFsplash10-0a4i-9100000000-77a85b0a91dac75d1dc32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol I 40V, Negative-QTOFsplash10-066r-9800000000-828f935bf93bf795d9ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol I 10V, Positive-QTOFsplash10-0592-0930000000-3f7cb87c54a4b3cde47e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol I 20V, Positive-QTOFsplash10-006t-1900000000-8aa4bc0cc7255e0d2a462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Verimol I 40V, Positive-QTOFsplash10-014l-4900000000-1081070680612f02c4662021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB013695
KNApSAcK IDC00058130
Chemspider ID9107874
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10932638
PDB IDNot Available
ChEBI IDNot Available
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.. .