7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid (CHEM033607)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:17:45 UTC
Update Date2016-11-09 01:20:57 UTC
Accession NumberCHEM033607
Identification
Common Name7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid
ClassSmall Molecule
Description7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid is found in green vegetables. 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid is a constituent of Rheum sp.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
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 Mass234.205 g/mol
Monoisotopic Mass234.053 g/mol
CAS Registry Number94356-34-0
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
SMILESCC1=CC(=O)C2=C(O1)C=C(O)C=C2CC(O)=O
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0790000000-9e9a3b99c47f399282e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0910000000-3d918b9044fbf6faea91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-0900000000-20821b4c9ae9bd7f2ae5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0940000000-20b3a445e77e849edcf2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0910000000-db91b33c0f7f43628d05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kk-2900000000-0708006f12e86bc9f678Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0040408
FooDB IDFDB020140
Phenol Explorer IDNot Available
KNApSAcK IDC00054697
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID20478900
ChEBI IDNot Available
PubChem Compound ID14429402
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.