ChemSpider 2D Image | theograndin II | C21H18O16S

theograndin II

  • Molecular FormulaC21H18O16S
  • Average mass558.423 Da
  • Monoisotopic mass558.031555 Da
  • ChemSpider ID9447952
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl 3-O-sulfo-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl-3-O-sulfo-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(3-O-sulfo-β-D-glucopyranuronosyl)oxy]- [ACD/Index Name]
Acide 3-O-sulfo-β-D-glucopyranosiduronique de 2-(3,4-dihydroxyphényl)-5,7-dihydroxy-4-oxo-4H-chromén-8-yle [French] [ACD/IUPAC Name]
theograndin II
5,7,3',4'-tetrahydroxyflavone-8-O-β-D-glucopyranoside-3''-O-sulfate
Hypolaetin 8-O-β-D-glucuronopyranoside 3''-O-sulfate
hypolaetin-8-O-β-D-glucuronopyranoside-3''-O-sulfate
  • Miscellaneous
    • Chemical Class:

      A glycosyloxyflavone and a monosaccharide sulfate that is the 8-<element>O</element>-<stereo>beta</stereo>-D-glucuronopyranoside-3''-<element>O</element>-sulfate derivative of hypolaetin. It has be en isolated from the seeds of <ital>Theobroma grandiflorum</ital> and has been shown to exhibit antioxidant activity. ChEBI CHEBI:66218
      A glycosyloxyflavone and a monosaccharide sulfate that is the 8-O-beta-D-glucuronopyranoside-3''-O-sulfate derivative of hypolaetin. It has be; en isolated from the seeds of Theobroma grandiflorum and has been shown to exhibit antioxidant activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66218

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.820
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 0.23
ACD/LogD (pH 5.5): -6.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 275 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 156.5±5.0 dyne/cm
Molar Volume: 268.4±5.0 cm3

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