Deprecated ChemSpider Record

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ChemSpider 2D Image | (2R,3R)-5,7-Dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5H-benzo[7]annulen-2-yl}-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate | C36H28O16

(2R,3R)-5,7-Dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5H-benzo[7]annulen-2-yl}-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC36H28O16
  • Average mass716.598 Da
  • Monoisotopic mass716.137756 Da
  • ChemSpider ID17216344
  • defined stereocentres - 4 of 4 defined stereocentres


More details:





Date of deprecation: 15:39, Jul 18, 2014
Reason for deprecation: Deprecate record: mis-representation of theaflavin 2a - has been reported to the HMDB (incorrect point of attachment for the gallate functionalised chromenone on the core).

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

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

Density: 1.9±0.0 g/cm3
Boiling Point: 1165.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 180.4±0.0 kJ/mol
Flash Point: 370.6±0.0 °C
Index of Refraction: 1.897
Molar Refractivity: 171.9±0.0 cm3
#H bond acceptors: 16
#H bond donors: 11
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 856.33
ACD/KOC (pH 5.5): 4229.30
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 72.03
ACD/KOC (pH 7.4): 355.75
Polar Surface Area: 284 Å2
Polarizability: 68.1±0.0 10-24cm3
Surface Tension: 158.2±0.0 dyne/cm
Molar Volume: 370.0±0.0 cm3

Click to predict properties on the Chemicalize site


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