ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranuronosyloxy)-4-oxo-4H-chromen-5-olate | C21H16O12

2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranuronosyloxy)-4-oxo-4H-chromen-5-olate

  • Molecular FormulaC21H16O12
  • Average mass460.346 Da
  • Monoisotopic mass460.065277 Da
  • ChemSpider ID31150357

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranuronosyloxy)-4-oxo-4H-chromen-5-olat [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranuronosyloxy)-4-oxo-4H-chromen-5-olate [ACD/IUPAC Name]
2-(3,4-Dihydroxyphényl)-7-(β-D-glucopyranuronosyloxy)-4-oxo-4H-chromén-5-olate [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranuronosyloxy)-5-hydroxy-, ion(2-) [ACD/Index Name]
luteolin 7-O-β-D-glucosiduronate
luteolin 7-O-β-D-glucosiduronate(2-)
luteolin 7-O-β-D-glucuronide
  • Miscellaneous

    • Chemical Class:

      A carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-beta-D-glucosiduronic acid; maj; or species at pH 7.3 (according to Marvin v 6.2.0.) . ChEBI CHEBI:77671
      A carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-beta-D-glucosiduronic acid; major species at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:77671

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 892.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.9±3.0 kJ/mol
Flash Point: 315.2±27.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -3.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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