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Showing Compound Glycyrin (FDB011830)

Record Information
Version1.0
Creation date2010-04-08 22:09:51 UTC
Update date2019-11-26 03:05:30 UTC
Primary IDFDB011830
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlycyrin
DescriptionGlycyrin belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups. Thus, glycyrin is considered to be a flavonoid. Glycyrin has been detected, but not quantified in, root vegetables. This could make glycyrin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Glycyrin.
CAS Number66056-18-6
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0052 g/LALOGPS
logP4.29ALOGPS
logP4.26ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)8.49ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity107.13 m³·mol⁻¹ChemAxon
Polarizability41.04 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC22H22O6
IUPAC name3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
InChI IdentifierInChI=1S/C22H22O6/c1-12(2)5-7-15-19(26-3)11-20-17(21(15)27-4)10-16(22(25)28-20)14-8-6-13(23)9-18(14)24/h5-6,8-11,23-24H,7H2,1-4H3
InChI KeyFWWGXZYUURXJLK-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC2=C(C=C(C(=O)O2)C2=C(O)C=C(O)C=C2)C(OC)=C1CC=C(C)C
Average Molecular Weight382.4065
Monoisotopic Molecular Weight382.141638436
Classification
Description Belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassHydroxyisoflavonoids
Direct ParentHydroxyisoflavonoids
Alternative Parents
Substituents
  • Hydroxyisoflavonoid
  • Isoflav-3-enone skeleton
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGlycyrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uy0-1009000000-e10b5c87cd3e40d3ddf5Spectrum
Predicted GC-MSGlycyrin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03xr-2010940000-490a0c7e0aa72ef3260dSpectrum
Predicted GC-MSGlycyrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-d671f6f5ea2b7fabeb0c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-2119000000-127cecdd72c2e4c6a2132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-7294000000-7f6020f5667327121e782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-070e05555300ae67044b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-0229000000-10f772f204daf7f5d5e82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4922000000-bb2e75ef892437d469b92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-0009000000-961f8c17a02714723d7c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-e06b6bf9a19eec82964f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02ti-1049000000-08f5dc06d250f550e36a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-7ff3bcbf218e8945797b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0009000000-537c828c53be16bbc2c82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f9i-0139000000-b312e7b4da5838b3693d2021-09-22View Spectrum
NMRNot Available
ChemSpider ID421867
ChEMBL IDCHEMBL132535
KEGG Compound IDNot Available
Pubchem Compound ID480787
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33712
CRC / DFC (Dictionary of Food Compounds) IDGZR99-V:GZR99-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00009785
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