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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:56:54 UTC
Update Date2019-07-23 06:32:27 UTC
HMDB IDHMDB0040408
Secondary Accession Numbers
  • HMDB40408
Metabolite Identification
Common Name7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid
Description7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid, also known as 5-(carboxymethyl)-7-hydroxy-2-methylchromone, belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid has been detected, but not quantified in, green vegetables. This could make 7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid a potential biomarker for the consumption of these foods.
Structure
Data?1563863547
Synonyms
ValueSource
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetateGenerator
5-(Carboxymethyl)-7-hydroxy-2-methylchromoneHMDB
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid, 9ciHMDB
2-(7-Hydroxy-2-methyl-4-oxo-4H-chromen-5-yl)acetateGenerator
Chemical FormulaC12H10O5
Average Molecular Weight234.2048
Monoisotopic Molecular Weight234.05282343
IUPAC Name2-(7-hydroxy-2-methyl-4-oxo-4H-chromen-5-yl)acetic acid
Traditional Name(7-hydroxy-2-methyl-4-oxochromen-5-yl)acetic acid
CAS Registry Number94356-34-0
SMILES
CC1=CC(=O)C2=C(O1)C=C(O)C=C2CC(O)=O
InChI Identifier
InChI=1S/C12H10O5/c1-6-2-9(14)12-7(4-11(15)16)3-8(13)5-10(12)17-6/h2-3,5,13H,4H2,1H3,(H,15,16)
InChI KeyAWGUDSPRBOCEJK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentChromones
Alternative Parents
Substituents
  • Chromone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point263.5 - 265 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.67 g/LALOGPS
logP1.46ALOGPS
logP1.21ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.4ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.4 m³·mol⁻¹ChemAxon
Polarizability22.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0930000000-19d52153f33b764b148aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-01w0-9164000000-f78b6fd4f092a43ee42eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0490000000-9d04f7cd44aa91eab298Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0930000000-3bb670ddaa6c1dc97f39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-1900000000-5f1239553c9ba7d1a4e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-0490000000-abfd5ce23c6a9a7cd74cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00li-0590000000-5a8c87cf3d79942a61e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ks-2920000000-9717f2e2b4544d3eafadSpectrum
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 IDFDB020140
KNApSAcK IDNot Available
Chemspider ID20478900
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14429402
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .