ChemSpider 2D Image | Procyanidin B1 | C30H26O12

Procyanidin B1

  • Molecular FormulaC30H26O12
  • Average mass578.520 Da
  • Monoisotopic mass578.142456 Da
  • ChemSpider ID9425166
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(-)-Epicatechin (4β-8)-(+)-catechin
(2R,2'R,3R,3'S,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3,3',5,5',7,7'-hexol [German] [ACD/IUPAC Name]
(2R,2'R,3R,3'S,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol [ACD/IUPAC Name]
(2R,2'R,3R,3'S,4R)-2,2'-Bis(3,4-dihydroxyphényl)-3,3',4,4'-tétrahydro-2H,2'H-4,8'-bichromène-3,3',5,5',7,7'-hexol [French] [ACD/IUPAC Name]
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
[4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R,2'R,3R,3'S,4R)- [ACD/Index Name]
20315-25-7 [RN]
cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)
MFCD01861512 [MDL number]
Proanthocyanidin B1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0566J48E7X [DBID]
19542_FLUKA [DBID]
UNII:0566J48E7X [DBID]
UNII-0566J48E7X [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A proanthocyanidin consisting of (-)-epicatechin and (+)-catechin units joined by a bond between positions 4 and 8' respectively in a beta-configuration.. Procyanidin B1 can b; e found in Cinnamomum verum (Ceylon cinnamon, in the rind, bark or cortex), in Uncaria guianensis (cat's claw, in the root), and in Vitis vinifera (common grape ; vine, in the leaf) or in peach. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75633
      A proanthocyanidin consisting of (-)-epicatechin and (+)-catechin units joined by a bond between positions 4 and 8' respectively in a beta-configuration.. Procyanidin B1 can be found in Cinnamomum ve rum (Ceylon cinnamon, in the rind, bark or cortex), in Uncaria guianensis (cat's claw, in the root), and in Vitis vinifera (common grape vine, in the leaf) or in peach. ChEBI CHEBI:75633
      A proanthocyanidin consisting of (<minus/>)-epicatechin and (+)-catechin units joined by a bond between positions 4 and 8' respectively in a <stereo>beta</stereo>-configuration.. Procyanidin B1 can b e found in <ital>Cinnamomum verum</ital> (Ceylon cinnamon, in the rind, bark or cortex), in <ital>Uncaria guianensis</ital> (cat's claw, in the root), and in <ital>Vitis vinifera</ital> (common grape vine, in the leaf) or in peach. ChEBI CHEBI:75633
      Flavanols Phenol-Explorer 150
      Flavonoids Phenol-Explorer 150

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

Density: 1.7±0.1 g/cm3
Boiling Point: 955.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.7±3.0 kJ/mol
Flash Point: 531.6±34.3 °C
Index of Refraction: 1.803
Molar Refractivity: 145.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 10
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.25
ACD/KOC (pH 5.5): 80.92
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.21
ACD/KOC (pH 7.4): 79.89
Polar Surface Area: 221 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 103.8±3.0 dyne/cm
Molar Volume: 339.1±3.0 cm3

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