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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:01 UTC
Update Date2022-03-07 02:53:25 UTC
HMDB IDHMDB0032656
Secondary Accession Numbers
  • HMDB32656
Metabolite Identification
Common Name(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one
Description(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one.
Structure
Data?1563862288
SynonymsNot Available
Chemical FormulaC13H12O3
Average Molecular Weight216.2326
Monoisotopic Molecular Weight216.07864425
IUPAC Name6-[(Z)-2-methoxyethenyl]-7-methyl-2H-chromen-2-one
Traditional Name6-[(Z)-2-methoxyethenyl]-7-methylchromen-2-one
CAS Registry Number195259-91-7
SMILES
CO\C=C/C1=CC2=C(OC(=O)C=C2)C=C1C
InChI Identifier
InChI=1S/C13H12O3/c1-9-7-12-11(3-4-13(14)16-12)8-10(9)5-6-15-2/h3-8H,1-2H3/b6-5-
InChI KeyGENWIQAWAHKDHA-WAYWQWQTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Styrene
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point168 - 170 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility559.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.03 g/LALOGPS
logP2.91ALOGPS
logP2.56ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63 m³·mol⁻¹ChemAxon
Polarizability22.69 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]+149.70631661259
DarkChem[M-H]-145.80631661259
DeepCCS[M+H]+151.24830932474
DeepCCS[M-H]-148.85230932474
DeepCCS[M-2H]-181.85230932474
DeepCCS[M+Na]+157.2730932474
AllCCS[M+H]+147.232859911
AllCCS[M+H-H2O]+143.032859911
AllCCS[M+NH4]+151.132859911
AllCCS[M+Na]+152.332859911
AllCCS[M-H]-151.432859911
AllCCS[M+Na-2H]-151.432859911
AllCCS[M+HCOO]-151.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-oneCO\C=C/C1=CC2=C(OC(=O)C=C2)C=C1C2800.8Standard polar33892256
(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-oneCO\C=C/C1=CC2=C(OC(=O)C=C2)C=C1C2054.2Standard non polar33892256
(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-oneCO\C=C/C1=CC2=C(OC(=O)C=C2)C=C1C2172.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-0910000000-f86e04b52941801d0c982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 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 - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 10V, Positive-QTOFsplash10-014i-0590000000-5eeb9c283464f6e3369b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 20V, Positive-QTOFsplash10-014i-1980000000-a536f0e34267c883c6792016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 40V, Positive-QTOFsplash10-014r-1900000000-9a620f9279c7bec036a32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 10V, Negative-QTOFsplash10-014i-0290000000-333cad0083fa472457272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 20V, Negative-QTOFsplash10-014i-1790000000-44b35c5ade6d4ffd80672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 40V, Negative-QTOFsplash10-00kf-2900000000-72bb734e750e442024cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 10V, Negative-QTOFsplash10-00di-0900000000-3f44d5db68c8c31817502021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 20V, Negative-QTOFsplash10-00di-0910000000-9cafd0fd863764f245232021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 40V, Negative-QTOFsplash10-00yi-0900000000-fbfc74820c6afcb2513d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 10V, Positive-QTOFsplash10-00xr-0960000000-7745952f3327f38ea2de2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 20V, Positive-QTOFsplash10-00di-0900000000-cef1fd698415889d151c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 40V, Positive-QTOFsplash10-00or-0910000000-d887be3b4fae84aa37502021-09-25Wishart 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 IDFDB010606
KNApSAcK IDNot Available
Chemspider ID4477786
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319497
PDB IDNot Available
ChEBI ID174093
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1830641
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.. .