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Bovine Metabolome Database



Showing metabocard for Glycitin (BMDB02219)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2006-05-22 15:17:42
Update Date 2009-05-05 20:59:11
Accession Number BMDB02219
Common Name Glycitin
Description Glycitin is an isoflavone glycoside present in human diets containing soy. The transformation of glycitin by intestinal microflora produces glycitein, a compound found to scavenge intracellular reactive oxygen species. Diverse bacteria strains from human origin have specific activity (beta-glucosidase activity) in the metabolism of dietary flavonoids. Soy isoflavones are popular supplements based on their potential protection against cancer and their use as alternative hormone replacement therapy. Is one of the isoflavones present in ready-to-feed soy-based infant formula. (PMID: 17516245, 17157426, 17439230, 12607743)
Synonyms Not Available
Chemical IUPAC Name 3-(4-hydroxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Chemical Formula C22H22O10
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Alcohols
Class
  • Polyphenols
Sub Class
  • Flavones
Family
  • Mammalian_Metabolite
Species
  • acetal; primary alcohol; secondary alcohol; 1,2-diol; phenol or hydroxyhetarene; alkyl aryl ether ; oxo(het)arene; aromatic compound; heterocyclic compound
Biofunction
Application
Source
  • Endogenous
Average Molecular Weight 446.404
Monoisotopic Molecular Weight 446.121307
Isomeric SMILES COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1
Canonical SMILES COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID Not Available
PubChem Compound 12004532 Link Image
PubChem Substance 17504728 Link Image
ChEBI ID Not Available
CAS Registry Number Not Available
InChI Identifier InChI=1/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 0.539 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge Not Available
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 0.6 [Predicted by PubChem via XLOGP]; 0.83 [Predicted by ALOGPS] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
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2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental PDB File Show
Experimental PDB Structure
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
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Predicted 13C NMR Spectrum Show Image
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Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location Not Available
Biofluid Location Not Available
Tissue Location Not Available
Concentrations (Normal) Not Available
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available