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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:09:42 UTC
Update Date2022-03-07 02:54:04 UTC
HMDB IDHMDB0034345
Secondary Accession Numbers
  • HMDB34345
Metabolite Identification
Common Name7-Acetoxy-6-methoxycoumarin
Description7-Acetoxy-6-methoxycoumarin 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 7-Acetoxy-6-methoxycoumarin.
Structure
Data?1563862549
Synonyms
ValueSource
6-Methoxy-2-oxo-2H-chromen-7-yl acetic acidHMDB
Chemical FormulaC12H10O5
Average Molecular Weight234.2048
Monoisotopic Molecular Weight234.05282343
IUPAC Name6-methoxy-2-oxo-2H-chromen-7-yl acetate
Traditional Name6-methoxy-2-oxochromen-7-yl acetate
CAS Registry Number56795-51-8
SMILES
COC1=C(OC(C)=O)C=C2OC(=O)C=CC2=C1
InChI Identifier
InChI=1S/C12H10O5/c1-7(13)16-11-6-9-8(5-10(11)15-2)3-4-12(14)17-9/h3-6H,1-2H3
InChI KeyHYCLWDHZALFLJV-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
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point177 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility729.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP1.76ALOGPS
logP1.23ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.14 m³·mol⁻¹ChemAxon
Polarizability22.68 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]+154.09631661259
DarkChem[M-H]-153.54931661259
DeepCCS[M+H]+153.70330932474
DeepCCS[M-H]-151.34530932474
DeepCCS[M-2H]-184.23130932474
DeepCCS[M+Na]+159.79730932474
AllCCS[M+H]+149.532859911
AllCCS[M+H-H2O]+145.532859911
AllCCS[M+NH4]+153.332859911
AllCCS[M+Na]+154.432859911
AllCCS[M-H]-151.332859911
AllCCS[M+Na-2H]-151.132859911
AllCCS[M+HCOO]-151.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Acetoxy-6-methoxycoumarinCOC1=C(OC(C)=O)C=C2OC(=O)C=CC2=C12918.4Standard polar33892256
7-Acetoxy-6-methoxycoumarinCOC1=C(OC(C)=O)C=C2OC(=O)C=CC2=C12054.3Standard non polar33892256
7-Acetoxy-6-methoxycoumarinCOC1=C(OC(C)=O)C=C2OC(=O)C=CC2=C12083.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Acetoxy-6-methoxycoumarin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-2910000000-c8a8b5a13eefa8bfe4492017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Acetoxy-6-methoxycoumarin 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 - 7-Acetoxy-6-methoxycoumarin 10V, Positive-QTOFsplash10-000i-0490000000-e3deb5b7eae94af667272016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-6-methoxycoumarin 20V, Positive-QTOFsplash10-000f-0950000000-56310c74e97df83eeaa12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-6-methoxycoumarin 40V, Positive-QTOFsplash10-004l-1900000000-a684fc7cc97b1d78c05a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-6-methoxycoumarin 10V, Negative-QTOFsplash10-001l-1690000000-98d721d039f6a4ca39e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-6-methoxycoumarin 20V, Negative-QTOFsplash10-000x-0930000000-1c23f08c200150d9f4fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-6-methoxycoumarin 40V, Negative-QTOFsplash10-002e-1900000000-57c84c293e7f72b2f72d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-6-methoxycoumarin 10V, Positive-QTOFsplash10-0006-0930000000-f4a2ce45e1810ce149c92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-6-methoxycoumarin 20V, Positive-QTOFsplash10-0006-0920000000-fa7f32002e4e28343ea52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-6-methoxycoumarin 40V, Positive-QTOFsplash10-01ow-0900000000-c4575705f2d169ec3baf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-6-methoxycoumarin 10V, Negative-QTOFsplash10-001i-0490000000-58539b2bcd1fbd80ea5f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-6-methoxycoumarin 20V, Negative-QTOFsplash10-0a4i-9300000000-997d08a7da867e8898cc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-6-methoxycoumarin 40V, Negative-QTOFsplash10-052f-9200000000-d62f74f3d888fc948bf52021-09-25Wishart 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 IDFDB012706
KNApSAcK IDC00054087
Chemspider ID8167192
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9991610
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1842131
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.. .