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Showing Compound 7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one (FDB020049)

Record Information
Version1.0
Creation date2010-04-08 22:14:46 UTC
Update date2019-11-26 03:18:23 UTC
Primary IDFDB020049
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one
Description7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one has been detected, but not quantified in, green vegetables. This could make 7-hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one.
CAS Number38412-47-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.41 g/LALOGPS
logP2.08ALOGPS
logP2.08ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)6.65ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.13 m³·mol⁻¹ChemAxon
Polarizability19.62 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H10O3
IUPAC name7-hydroxy-2,5-dimethyl-4H-chromen-4-one
InChI IdentifierInChI=1S/C11H10O3/c1-6-3-8(12)5-10-11(6)9(13)4-7(2)14-10/h3-5,12H,1-2H3
InChI KeyCRNGFKXWIYTEPH-UHFFFAOYSA-N
Isomeric SMILESCC1=CC(=O)C2=C(O1)C=C(O)C=C2C
Average Molecular Weight190.1953
Monoisotopic Molecular Weight190.062994186
Classification
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
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01vp-0900000000-a036d1b9ea47c78224d5Spectrum
Predicted GC-MS7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006t-5490000000-52ba85c89e3c5b36fc34Spectrum
Predicted GC-MS7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-70ea31c75536e8c9daf52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-9bbf7cfa6cb6a51c1a8f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0089-4900000000-ecd64359cbd847a287aa2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-15d71c7eecb8f5143a902017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a52dc5d09d1ea13e84852017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000b-4900000000-70b112619cc0bc836e662017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-7188fe6f113723eeef7f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-33b0bef6302b4840013a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac9-6900000000-245ac32d3d1ac07b82c62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-45febdcae9d40957ea032021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-45febdcae9d40957ea032021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9400000000-0caf48097bb501ebac032021-09-22View Spectrum
NMRNot Available
ChemSpider ID4475859
ChEMBL IDCHEMBL509319
KEGG Compound IDNot Available
Pubchem Compound ID5316891
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40326
CRC / DFC (Dictionary of Food Compounds) IDMJW24-A:MJW24-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference