ChemSpider 2D Image | theaflavin 3-gallate | C36H28O16

theaflavin 3-gallate

  • Molecular FormulaC36H28O16
  • Average mass716.598 Da
  • Monoisotopic mass716.137756 Da
  • ChemSpider ID147959

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R)-5,7-Dihydroxy-2-{3,4,5-trihydroxy-6-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(2R,3R)-5,7-Dihydroxy-2-{3,4,5-trihydroxy-6-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-chromen-3-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
(2R,3R)-5,7-Dihydroxy-2-{3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
3,4,5-Trihydroxybenzoate de (2R,3R)-5,7-dihydroxy-2-{3,4,5-trihydroxy-6-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromén-2-yl]-6H-benzo[7]annulén-8-yl}-3,4-dihydro-2H-chromén-3-yle [French] [ACD/IUPAC Name]
30462-34-1 [RN]
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[1-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,5-trihydroxy-6-oxo-6H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-y l ester [ACD/Index Name]
benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[1-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
theaflavin 3-gallate
Theaflavin-3-gallate
(2R,3R)-5,7-Dihydroxy-2-(3,4,6-trihydroxy-5-oxo-1-((2R,3R)-3,5,7-trihydroxychroman-2-yl)-5H-benzo[7]annulen-8-yl)chroman-3-yl 3,4,5-trihydroxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DivK1c_006375 [DBID]
KBio1_001319 [DBID]
KBio2_000798 [DBID]
KBio2_003366 [DBID]
KBio2_005934 [DBID]
KBio3_001164 [DBID]
KBioGR_002004 [DBID]
KBioSS_000798 [DBID]
SDCCGMLS-0066974.P001 [DBID]
SPBio_000023 [DBID]
More...
  • Miscellaneous

    • Compound Source:

      mixed isomers black tea (3' shown) Rudolf Boehm Institute [00210242]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1173.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 181.9±3.0 kJ/mol
Flash Point: 373.2±27.8 °C
Index of Refraction: 1.894
Molar Refractivity: 171.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 11
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.02
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 284 Å2
Polarizability: 68.0±0.5 10-24cm3
Surface Tension: 151.9±5.0 dyne/cm
Molar Volume: 370.5±5.0 cm3

Click to predict properties on the Chemicalize site


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