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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:34 UTC
Update Date2023-02-21 17:22:03 UTC
HMDB IDHMDB0032394
Secondary Accession Numbers
  • HMDB32394
Metabolite Identification
Common Name6-Methylcoumarin
Description6-Methylcoumarin, also known as 6-methylbenzopyrone or cocodescol, 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 a significant number of articles have been published on 6-Methylcoumarin.
Structure
Data?1677000122
Synonyms
ValueSource
5-Methyl-2-hydroxyphenylpropenoic acid lactoneChEBI
6-Methyl-1,2-benzopyroneChEBI
6-Methyl-2H-1-benzopyran-2-oneChEBI
6-Methyl-cis-O-coumarinic lactoneChEBI
6-MethylbenzopyroneChEBI
6-Methylcoumarinic anhydrideChEBI
Methyl coumarinChEBI
5-Methyl-2-hydroxyphenylpropenoate lactoneGenerator
6-Methyl coumarinHMDB
6-Methyl-1, 2-benzopyroneHMDB
6-Methyl-2H-chromen-2-oneHMDB
6-Methyl-coumarinHMDB
6-MethylcumarinHMDB
CocodescolHMDB
PralinaHMDB
ToncairHMDB
ToncarineHMDB
Chemical FormulaC10H8O2
Average Molecular Weight160.1693
Monoisotopic Molecular Weight160.0524295
IUPAC Name6-methyl-2H-chromen-2-one
Traditional Name6-methylchromen-2-one
CAS Registry Number92-48-8
SMILES
CC1=CC2=C(OC(=O)C=C2)C=C1
InChI Identifier
InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
InChI KeyFXFYOPQLGGEACP-UHFFFAOYSA-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
  • 1-benzopyran
  • Benzopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point76.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP1.94ALOGPS
logP2.3ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.59 m³·mol⁻¹ChemAxon
Polarizability16.58 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]+134.39231661259
DarkChem[M-H]-131.52131661259
DeepCCS[M+H]+135.0630932474
DeepCCS[M-H]-132.31730932474
DeepCCS[M-2H]-168.36930932474
DeepCCS[M+Na]+143.62230932474
AllCCS[M+H]+130.332859911
AllCCS[M+H-H2O]+125.632859911
AllCCS[M+NH4]+134.832859911
AllCCS[M+Na]+136.132859911
AllCCS[M-H]-131.632859911
AllCCS[M+Na-2H]-132.032859911
AllCCS[M+HCOO]-132.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-MethylcoumarinCC1=CC2=C(OC(=O)C=C2)C=C12483.8Standard polar33892256
6-MethylcoumarinCC1=CC2=C(OC(=O)C=C2)C=C11490.7Standard non polar33892256
6-MethylcoumarinCC1=CC2=C(OC(=O)C=C2)C=C11578.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methylcoumarin GC-MS (Non-derivatized) - 70eV, Positivesplash10-03yi-0900000000-8eac7de5eeeaaeff00ca2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methylcoumarin 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 - 6-Methylcoumarin LC-ESI-QTOF , positive-QTOFsplash10-03di-0900000000-390c548b016af21d252a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylcoumarin LC-ESI-QTOF , positive-QTOFsplash10-03di-0900000000-056c89ae0fa708b65bf82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylcoumarin LC-ESI-QTOF , positive-QTOFsplash10-0a4i-0900000000-f8e4cc4eb2f58dfd352d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylcoumarin LC-ESI-QTOF , positive-QTOFsplash10-0a4i-1900000000-e36784c6e8d76daf748d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylcoumarin LC-ESI-QTOF , positive-QTOFsplash10-0pvi-2900000000-4a210ddd6989544b7fcd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylcoumarin 40V, Positive-QTOFsplash10-0a4i-1900000000-e36784c6e8d76daf748d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylcoumarin 30V, Positive-QTOFsplash10-0a4i-0900000000-f8e4cc4eb2f58dfd352d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylcoumarin 10V, Positive-QTOFsplash10-03di-0900000000-390c548b016af21d252a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylcoumarin 20V, Positive-QTOFsplash10-03di-0900000000-056c89ae0fa708b65bf82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylcoumarin 50V, Positive-QTOFsplash10-0pvi-2900000000-64857d9db17c19d274fc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylcoumarin 50V, Positive-QTOFsplash10-0pvi-2900000000-4a210ddd6989544b7fcd2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylcoumarin 10V, Positive-QTOFsplash10-03di-0900000000-119f3d995862d17766282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylcoumarin 20V, Positive-QTOFsplash10-03di-0900000000-cad2ea6af6a22b5812ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylcoumarin 40V, Positive-QTOFsplash10-0gb9-4900000000-b5172e9fd3c9c9023ffb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylcoumarin 10V, Negative-QTOFsplash10-0a4i-0900000000-3487a9c00e8f7083ace42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylcoumarin 20V, Negative-QTOFsplash10-0a4i-0900000000-060ad0442474cb29df312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylcoumarin 40V, Negative-QTOFsplash10-014i-1900000000-48f60509f86e42c2e22f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylcoumarin 10V, Negative-QTOFsplash10-0a4i-0900000000-6f40c4d36802e964db692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylcoumarin 20V, Negative-QTOFsplash10-0a4i-0900000000-a2ba1622817361f4840f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylcoumarin 40V, Negative-QTOFsplash10-0560-1900000000-380fa4f83212c1a888f52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylcoumarin 10V, Positive-QTOFsplash10-03di-0900000000-15dd0e6de464cf1ae8f22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylcoumarin 20V, Positive-QTOFsplash10-03di-0900000000-712a6daa69a510534ef02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylcoumarin 40V, Positive-QTOFsplash10-014i-7900000000-588191f79d3ef94ff1c62021-09-22Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB009822
KNApSAcK IDNot Available
Chemspider ID6825
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylcoumarin
METLIN IDNot Available
PubChem Compound7092
PDB IDNot Available
ChEBI ID563586
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. (). EAFUS: Everything Added to Food in the United States.. .