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Showing Compound Kojic acid (FDB010906)

Record Information
Version1.0
Creation date2010-04-08 22:09:22 UTC
Update date2015-07-20 22:36:23 UTC
Primary IDFDB010906
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameKojic acid
DescriptionKojic acid, also known as acido kojico or kojisaeure, belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review a significant number of articles have been published on Kojic acid.
CAS Number501-30-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility92.3 g/LALOGPS
logP-1ALOGPS
logP-0.5ChemAxon
logS-0.19ALOGPS
pKa (Strongest Acidic)9.3ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.27 m³·mol⁻¹ChemAxon
Polarizability12.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H6O4
IUPAC name5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
InChI IdentifierInChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
InChI KeyBEJNERDRQOWKJM-UHFFFAOYSA-N
Isomeric SMILESOCC1=CC(=O)C(O)=CO1
Average Molecular Weight142.1094
Monoisotopic Molecular Weight142.02660868
Classification
Description Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentPyranones and derivatives
Alternative Parents
Substituents
  • Pyranone
  • Heteroaromatic compound
  • Cyclic ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00kf-9400000000-15508d600420b309e5282014-09-20View Spectrum
GC-MSKojic acid, 2 TMS, GC-MS Spectrumsplash10-00di-3950000000-d1e6f5b2e47ac5626c5fSpectrum
GC-MSKojic acid, non-derivatized, GC-MS Spectrumsplash10-05p6-9300000000-704def65872ec878b268Spectrum
GC-MSKojic acid, non-derivatized, GC-MS Spectrumsplash10-00ko-9500000000-8c8ed21581e5ce62d657Spectrum
GC-MSKojic acid, non-derivatized, GC-MS Spectrumsplash10-00dj-0972200000-d2e1134bffb7759fab36Spectrum
GC-MSKojic acid, non-derivatized, GC-MS Spectrumsplash10-00dj-1940000000-7a8f18adc19d5275d098Spectrum
GC-MSKojic acid, non-derivatized, GC-MS Spectrumsplash10-00di-3950000000-d1e6f5b2e47ac5626c5fSpectrum
Predicted GC-MSKojic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03kc-6900000000-d96f98a42148a6e47233Spectrum
Predicted GC-MSKojic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9650000000-945de47e75f8ec9b9eafSpectrum
Predicted GC-MSKojic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0006-0900000000-7497f496112e599fe1692017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-001i-9200000000-79391fb0052779fa15a92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-7497f496112e599fe1692021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-b4f5c76df606bee2639b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1900000000-8c591424fe1f23b4f4632016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9300000000-2f1a2b3413e8f032697f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-a3e3f8a5e8ce22a6cba32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-2900000000-4f881cf1625489e948382016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-82a828b03c7d45e6515f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-1900000000-9f54abebd3fd9066985d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ov-9600000000-4e5e43090310b4854d932021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-20c19898fd61a4ca36ac2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-781e0069db86c3955b892021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9400000000-c6bf0fd6d0995684723a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-63243637491eb161d9df2021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
ChemSpider ID3708
ChEMBL IDCHEMBL287556
KEGG Compound IDC14516
Pubchem Compound ID3840
Pubchem Substance IDNot Available
ChEBI ID34805
Phenol-Explorer IDNot Available
DrugBank IDDB01759
HMDB IDHMDB32923
CRC / DFC (Dictionary of Food Compounds) IDFTS56-K:FTS56-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDKOJ
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference