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Showing Compound (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one (FDB017265)

Record Information
Version1.0
Creation date2010-04-08 22:12:59 UTC
Update date2019-11-26 03:14:34 UTC
Primary IDFDB017265
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one
Description(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and fats and oils. This could make (R)-2,7-dihydroxy-2H-1,4-benzoxazin-3(4H)-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility25.2 g/LALOGPS
logP-0.26ALOGPS
logP0.16ChemAxon
logS-0.86ALOGPS
pKa (Strongest Acidic)9.31ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area78.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44 m³·mol⁻¹ChemAxon
Polarizability16.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H7NO4
IUPAC name2,7-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
InChI IdentifierInChI=1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11)
InChI KeyHDRDOKTYPONKPM-UHFFFAOYSA-N
Isomeric SMILESOC1OC2=C(NC1=O)C=CC(O)=C2
Average Molecular Weight181.1455
Monoisotopic Molecular Weight181.037507717
Classification
Description Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassBenzoxazinones
Direct ParentBenzoxazinones
Alternative Parents
Substituents
  • Benzoxazinone
  • Benzomorpholine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Oxazinane
  • Benzenoid
  • Carboxamide group
  • Hemiacetal
  • Lactam
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen 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-MS(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uk9-0900000000-c8440108e80de6047facSpectrum
Predicted GC-MS(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-6593000000-f11f67ce7c5be0234307Spectrum
Predicted GC-MS(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-076b3ad046604af0ac762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zgi-2900000000-f7a8a33c02dc70f454e02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-7900000000-b3a43f5ed88998cff58d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-eb7dda54bb708cd09f532016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-30c117a9d1246c2a75402016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-fb35001baccdf09073912016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-4118c8c70f87af56352e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0089-0900000000-560f09e210e8dca9dd832021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xu-8900000000-8583394d4958cf0140472021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-c6abe9f66b3c0319a6c22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-c496184642eaae1e276b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-7900000000-0d9b2865cdfe0bd11dda2021-09-25View Spectrum
NMRNot Available
ChemSpider ID9249163
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11074014
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38054
CRC / DFC (Dictionary of Food Compounds) IDKWX32-X:KWX33-Y
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
Processing...
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