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Showing Compound 3-Hydroxycoumarin (FDB022869)

Record Information
Version1.0
Creation date2011-09-21 00:20:50 UTC
Update date2017-03-11 23:00:20 UTC
Primary IDFDB022869
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Hydroxycoumarin
Description3 Hydroxycoumarin belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. 3 Hydroxycoumarin has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3 hydroxycoumarin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3 Hydroxycoumarin.
CAS Number939-19-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-Hydroxy-2-benzopyroneHMDB
3-Hydroxy-2H-1-benzopyran-2-oneHMDB
3-Hydroxy-coumarinHMDB
3-HydroxycoumarinHMDB, MeSH
O-Hydroxyphenylpyruvic acid lactoneHMDB
3-hydroxy-coumarinhmdb
o-Hydroxyphenylpyruvic acid lactonehmdb
Predicted Properties
PropertyValueSource
Water Solubility2.23 g/LALOGPS
logP1.09ALOGPS
logP1.54ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.8ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.52 m³·mol⁻¹ChemAxon
Polarizability15.32 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H6O3
IUPAC name3-hydroxy-2H-chromen-2-one
InChI IdentifierInChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H
InChI KeyMJKVTPMWOKAVMS-UHFFFAOYSA-N
Isomeric SMILESOC1=CC2=CC=CC=C2OC1=O
Average Molecular Weight162.1421
Monoisotopic Molecular Weight162.031694058
Classification
Description Belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct ParentHydroxycoumarins
Alternative Parents
Substituents
  • Hydroxycoumarin
  • 1-benzopyran
  • Benzopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Hydroxycoumarin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-07w9-1900000000-854fe9e0cb277bdf0274Spectrum
Predicted GC-MS3-Hydroxycoumarin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-4940000000-f94db70752f77b62d306Spectrum
Predicted GC-MS3-Hydroxycoumarin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Hydroxycoumarin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-7d1955fa95d57eadbb552015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-6f0cd6d597527cbb163e2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-5900000000-b0999ba2a570cafbd94b2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-bb3cef2e499cd852c2d72015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-6946524fd577f85fc4132015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2900000000-68c22e3edc0cfd0c09752015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-c6c75fb4498190e47c4c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-5039f3724d19f475efa42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1900000000-41ece3466fccae6e66c62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-df7c992688619e206d432021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-39e79b46a98ff761e88f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9500000000-f07c577da7800355d2362021-09-22View Spectrum
NMRNot Available
ChemSpider ID13061
ChEMBL IDCHEMBL150372
KEGG Compound IDNot Available
Pubchem Compound ID13650
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02149
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference