NP-MRD: Showing NP-Card for Procyanidin C1 3,3',3''-trigallate (NP0334005)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-09 21:38:09 UTC

Updated at

2024-09-09 21:38:09 UTC

NP-MRD ID

NP0334005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Procyanidin C1 3,3',3''-trigallate

Description

Isolated from Rheum species Procyanidin C1 3,3',3''-trigallate is found in green vegetables.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920342D          

104115  0  0  1  0            999 V2000
    5.1996   -2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    4.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   -2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    5.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502   -3.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315    1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -5.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -6.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    3.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    2.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146   -3.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282    2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605   -0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    2.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -2.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    5.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -2.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707   -3.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    4.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -6.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -7.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    3.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6894   -0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    2.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -3.6498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0883    2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    1.8708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4026   -0.5638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2665   -7.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    3.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6894   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -2.9824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0158    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1170    0.6737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7381   -2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    2.4839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1170   -0.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2599   -5.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    2.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1761   -3.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    5.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    2.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -3.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -4.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338    4.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    2.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    0.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    0.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -1.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -6.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -7.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    4.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    2.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -0.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -2.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -8.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    4.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -1.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -4.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -4.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -2.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    1.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    1.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -3.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    1.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -0.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -2.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    3.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315    0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    2.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 21  1  1  0  0  0  0
 21  7  2  0  0  0  0
 22  2  1  0  0  0  0
 22  8  2  0  0  0  0
 23  3  1  0  0  0  0
 23  9  2  0  0  0  0
 24 10  2  0  0  0  0
 24 11  1  0  0  0  0
 25 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29  4  1  0  0  0  0
 30  5  1  0  0  0  0
 31  6  1  0  0  0  0
 32 19  2  0  0  0  0
 32 28  1  0  0  0  0
 33  7  1  0  0  0  0
 33 29  2  0  0  0  0
 34  8  1  0  0  0  0
 34 30  2  0  0  0  0
 35  9  1  0  0  0  0
 35 31  2  0  0  0  0
 36 16  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  2  0  0  0  0
 39 20  1  0  0  0  0
 40 10  1  0  0  0  0
 41 11  2  0  0  0  0
 42 12  1  0  0  0  0
 43 13  2  0  0  0  0
 44 14  1  0  0  0  0
 45 15  2  0  0  0  0
 46 17  2  0  0  0  0
 47 18  1  0  0  0  0
 48 36  2  0  0  0  0
 48 46  1  0  0  0  0
 49 37  2  0  0  0  0
 50 38  1  0  0  0  0
 51 39  2  0  0  0  0
 52 48  1  0  0  0  0
 52 50  1  1  0  0  0
 53 49  1  1  0  0  0
 53 51  1  0  0  0  0
 54 40  2  0  0  0  0
 54 41  1  0  0  0  0
 55 42  2  0  0  0  0
 55 43  1  0  0  0  0
 56 44  2  0  0  0  0
 56 45  1  0  0  0  0
 57 21  1  6  0  0  0
 57 47  1  0  0  0  0
 58 22  1  6  0  0  0
 59 23  1  6  0  0  0
 60 28  2  0  0  0  0
 60 49  1  0  0  0  0
 61 50  2  0  0  0  0
 61 51  1  0  0  0  0
 62 52  1  0  0  0  0
 62 58  1  0  0  0  0
 63 53  1  0  0  0  0
 63 59  1  0  0  0  0
 64 24  1  0  0  0  0
 65 25  1  0  0  0  0
 66 26  1  0  0  0  0
 67 27  1  0  0  0  0
 68 29  1  0  0  0  0
 69 30  1  0  0  0  0
 70 31  1  0  0  0  0
 71 32  1  0  0  0  0
 72 33  1  0  0  0  0
 73 34  1  0  0  0  0
 74 35  1  0  0  0  0
 75 36  1  0  0  0  0
 76 37  1  0  0  0  0
 77 38  1  0  0  0  0
 78 39  1  0  0  0  0
 79 40  1  0  0  0  0
 80 41  1  0  0  0  0
 81 42  1  0  0  0  0
 82 43  1  0  0  0  0
 83 44  1  0  0  0  0
 84 45  1  0  0  0  0
 85 54  1  0  0  0  0
 86 55  1  0  0  0  0
 87 56  1  0  0  0  0
 88 64  2  0  0  0  0
 89 65  2  0  0  0  0
 90 66  2  0  0  0  0
 91 46  1  0  0  0  0
 91 58  1  0  0  0  0
 47 92  1  6  0  0  0
 92 64  1  0  0  0  0
 93 57  1  0  0  0  0
 93 60  1  0  0  0  0
 94 59  1  0  0  0  0
 94 61  1  0  0  0  0
 62 95  1  1  0  0  0
 95 65  1  0  0  0  0
 63 96  1  1  0  0  0
 96 66  1  0  0  0  0
 47 97  1  1  0  0  0
 52 98  1  6  0  0  0
 53 99  1  6  0  0  0
 57100  1  1  0  0  0
 58101  1  1  0  0  0
 59102  1  1  0  0  0
 62103  1  1  0  0  0
 63104  1  1  0  0  0
M  END


  Mrv1652305221920342D          

104115  0  0  1  0            999 V2000
    5.1996   -2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    4.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   -2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    5.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502   -3.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315    1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -5.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -6.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    3.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    2.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146   -3.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282    2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605   -0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    2.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -2.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    5.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -2.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707   -3.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    4.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -6.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -7.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    3.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6894   -0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    2.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -3.6498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0883    2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    1.8708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4026   -0.5638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2665   -7.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    3.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6894   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -2.9824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0158    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1170    0.6737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7381   -2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    2.4839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1170   -0.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2599   -5.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    2.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1761   -3.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    5.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    2.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -3.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -4.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338    4.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    2.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    0.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    0.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -1.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -6.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -7.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    4.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    2.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -0.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -2.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -8.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    4.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -1.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -4.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -4.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -2.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    1.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    1.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -3.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    1.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -0.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -2.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    3.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315    0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    2.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 21  1  1  0  0  0  0
 21  7  2  0  0  0  0
 22  2  1  0  0  0  0
 22  8  2  0  0  0  0
 23  3  1  0  0  0  0
 23  9  2  0  0  0  0
 24 10  2  0  0  0  0
 24 11  1  0  0  0  0
 25 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29  4  1  0  0  0  0
 30  5  1  0  0  0  0
 31  6  1  0  0  0  0
 32 19  2  0  0  0  0
 32 28  1  0  0  0  0
 33  7  1  0  0  0  0
 33 29  2  0  0  0  0
 34  8  1  0  0  0  0
 34 30  2  0  0  0  0
 35  9  1  0  0  0  0
 35 31  2  0  0  0  0
 36 16  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  2  0  0  0  0
 39 20  1  0  0  0  0
 40 10  1  0  0  0  0
 41 11  2  0  0  0  0
 42 12  1  0  0  0  0
 43 13  2  0  0  0  0
 44 14  1  0  0  0  0
 45 15  2  0  0  0  0
 46 17  2  0  0  0  0
 47 18  1  0  0  0  0
 48 36  2  0  0  0  0
 48 46  1  0  0  0  0
 49 37  2  0  0  0  0
 50 38  1  0  0  0  0
 51 39  2  0  0  0  0
 52 48  1  0  0  0  0
 52 50  1  1  0  0  0
 53 49  1  1  0  0  0
 53 51  1  0  0  0  0
 54 40  2  0  0  0  0
 54 41  1  0  0  0  0
 55 42  2  0  0  0  0
 55 43  1  0  0  0  0
 56 44  2  0  0  0  0
 56 45  1  0  0  0  0
 57 21  1  6  0  0  0
 57 47  1  0  0  0  0
 58 22  1  6  0  0  0
 59 23  1  6  0  0  0
 60 28  2  0  0  0  0
 60 49  1  0  0  0  0
 61 50  2  0  0  0  0
 61 51  1  0  0  0  0
 62 52  1  0  0  0  0
 62 58  1  0  0  0  0
 63 53  1  0  0  0  0
 63 59  1  0  0  0  0
 64 24  1  0  0  0  0
 65 25  1  0  0  0  0
 66 26  1  0  0  0  0
 67 27  1  0  0  0  0
 68 29  1  0  0  0  0
 69 30  1  0  0  0  0
 70 31  1  0  0  0  0
 71 32  1  0  0  0  0
 72 33  1  0  0  0  0
 73 34  1  0  0  0  0
 74 35  1  0  0  0  0
 75 36  1  0  0  0  0
 76 37  1  0  0  0  0
 77 38  1  0  0  0  0
 78 39  1  0  0  0  0
 79 40  1  0  0  0  0
 80 41  1  0  0  0  0
 81 42  1  0  0  0  0
 82 43  1  0  0  0  0
 83 44  1  0  0  0  0
 84 45  1  0  0  0  0
 85 54  1  0  0  0  0
 86 55  1  0  0  0  0
 87 56  1  0  0  0  0
 88 64  2  0  0  0  0
 89 65  2  0  0  0  0
 90 66  2  0  0  0  0
 91 46  1  0  0  0  0
 91 58  1  0  0  0  0
 47 92  1  6  0  0  0
 92 64  1  0  0  0  0
 93 57  1  0  0  0  0
 93 60  1  0  0  0  0
 94 59  1  0  0  0  0
 94 61  1  0  0  0  0
 62 95  1  1  0  0  0
 95 65  1  0  0  0  0
 63 96  1  1  0  0  0
 96 66  1  0  0  0  0
 47 97  1  1  0  0  0
 52 98  1  6  0  0  0
 53 99  1  6  0  0  0
 57100  1  1  0  0  0
 58101  1  1  0  0  0
 59102  1  1  0  0  0
 62103  1  1  0  0  0
 63104  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C(=C(O)C=C2O)[C@@]1([H])C2=C(O)C=C(O)C(=C2O[C@]([H])(C2=CC(O)=C(O)C=C2)[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]1([H])C2=C(O)C=C(O)C=C2O[C@]([H])(C2=CC(O)=C(O)C=C2)[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C66H50O30/c67-27-16-36(75)48-46(17-27)91-58(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-42(81)55(86)43(82)13-25)52(48)50-38(77)20-39(78)51-53(63(96-66(90)26-14-44(83)56(87)45(84)15-26)59(94-61(50)51)23-3-6-31(70)35(74)9-23)49-37(76)19-32(71)28-18-47(92-64(88)24-10-40(79)54(85)41(80)11-24)57(93-60(28)49)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,57-59,62-63,67-87H,18H2/t47-,52-,53+,57-,58-,59-,62-,63-/m1/s1

> <INCHI_KEY>
QKXUXZSVOPLDOD-GCTHYFALSA-N

> <FORMULA>
C66H50O30

> <MOLECULAR_WEIGHT>
1323.0852

> <EXACT_MASS>
1322.23869026

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
123.40834871699288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
9.190194663

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.112388202346866

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.635320862010792

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352797571

> <JCHEM_POLAR_SURFACE_AREA>
531.4200000000002

> <JCHEM_REFRACTIVITY>
326.31039999999945

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       9.706  -4.482   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.451   8.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.486   1.258   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.237  -4.643   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.481   9.855   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.820   2.028   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.427  -7.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.433   6.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.152   3.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.243 -11.034   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.806 -12.119   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.213   5.984   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.371   4.416   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.153  -0.282   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.820  -2.592   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.702   2.988   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.147   5.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.832  -6.652   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.048  -3.677   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.484  -0.282   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.801  -5.728   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.927   7.246   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.152   2.028   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.711 -10.873   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.839   4.577   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.820  -1.052   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.177   4.453   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.206  -5.245   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.864  -6.050   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.988   9.535   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.820   3.568   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.674  -5.084   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.959  -7.296   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.463   8.070   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.486   4.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.195   2.668   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.953  -2.431   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.484   1.258   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.817  -1.052   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.869 -12.440   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.433 -13.525   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.118   7.230   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.276   5.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.487  -1.052   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.153  -3.362   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.641   5.277   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.364  -6.813   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.165   3.812   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.485  -2.592   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.817   2.028   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.151  -0.282   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.342   3.492   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.485  -1.052   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.964 -13.686   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.650   7.069   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.487  -2.592   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.269  -5.567   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.896   6.101   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.818   1.258   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.111  -3.999   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.151   1.258   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.372   4.637   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.818  -0.282   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.085  -9.466   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.934   3.331   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.486  -0.282   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -4.684   4.773   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      13.395  -6.211   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       6.018  10.679   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      11.153   4.338   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       1.769  -6.330   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      11.585  -8.703   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       6.970   7.750   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       9.176   5.549   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -0.719   1.203   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       1.620  -1.661   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -0.923   0.631   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       0.572  -1.958   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      10.401 -12.601   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       5.527 -14.771   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       5.492   8.637   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       9.808   5.501   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      13.821  -0.282   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      12.058  -4.608   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       8.591 -15.093   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       8.555   8.315   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      13.821  -3.362   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       4.554  -9.305   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       5.560   1.924   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       9.391   0.963   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       0.390   6.421   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       6.990  -8.220   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       6.643  -4.160   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       4.485   2.028   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       3.402   3.492   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       7.152  -1.052   0.000  0.00  0.00           O+0
HETATM   97  H   UNK     0       7.895  -6.974   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.311   2.348   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.818  -1.822   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.174  -4.321   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.402   5.781   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.152   0.488   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.866   4.957   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.485   0.488   0.000  0.00  0.00           H+0
CONECT    1    4   21                                                       
CONECT    2    5   22                                                       
CONECT    3    6   23                                                       
CONECT    4    1   29                                                       
CONECT    5    2   30                                                       
CONECT    6    3   31                                                       
CONECT    7   21   33                                                       
CONECT    8   22   34                                                       
CONECT    9   23   35                                                       
CONECT   10   24   40                                                       
CONECT   11   24   41                                                       
CONECT   12   25   42                                                       
CONECT   13   25   43                                                       
CONECT   14   26   44                                                       
CONECT   15   26   45                                                       
CONECT   16   27   36                                                       
CONECT   17   27   46                                                       
CONECT   18   28   47                                                       
CONECT   19   32   37                                                       
CONECT   20   38   39                                                       
CONECT   21    1    7   57                                                  
CONECT   22    2    8   58                                                  
CONECT   23    3    9   59                                                  
CONECT   24   10   11   64                                                  
CONECT   25   12   13   65                                                  
CONECT   26   14   15   66                                                  
CONECT   27   16   17   67                                                  
CONECT   28   18   32   60                                                  
CONECT   29    4   33   68                                                  
CONECT   30    5   34   69                                                  
CONECT   31    6   35   70                                                  
CONECT   32   19   28   71                                                  
CONECT   33    7   29   72                                                  
CONECT   34    8   30   73                                                  
CONECT   35    9   31   74                                                  
CONECT   36   16   48   75                                                  
CONECT   37   19   49   76                                                  
CONECT   38   20   50   77                                                  
CONECT   39   20   51   78                                                  
CONECT   40   10   54   79                                                  
CONECT   41   11   54   80                                                  
CONECT   42   12   55   81                                                  
CONECT   43   13   55   82                                                  
CONECT   44   14   56   83                                                  
CONECT   45   15   56   84                                                  
CONECT   46   17   48   91                                                  
CONECT   47   18   57   92   97                                             
CONECT   48   36   46   52                                                  
CONECT   49   37   53   60                                                  
CONECT   50   38   52   61                                                  
CONECT   51   39   53   61                                                  
CONECT   52   48   50   62   98                                             
CONECT   53   49   51   63   99                                             
CONECT   54   40   41   85                                                  
CONECT   55   42   43   86                                                  
CONECT   56   44   45   87                                                  
CONECT   57   21   47   93  100                                             
CONECT   58   22   62   91  101                                             
CONECT   59   23   63   94  102                                             
CONECT   60   28   49   93                                                  
CONECT   61   50   51   94                                                  
CONECT   62   52   58   95  103                                             
CONECT   63   53   59   96  104                                             
CONECT   64   24   88   92                                                  
CONECT   65   25   89   95                                                  
CONECT   66   26   90   96                                                  
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
CONECT   85   54                                                            
CONECT   86   55                                                            
CONECT   87   56                                                            
CONECT   88   64                                                            
CONECT   89   65                                                            
CONECT   90   66                                                            
CONECT   91   46   58                                                       
CONECT   92   47   64                                                       
CONECT   93   57   60                                                       
CONECT   94   59   61                                                       
CONECT   95   62   65                                                       
CONECT   96   63   66                                                       
CONECT   97   47                                                            
CONECT   98   52                                                            
CONECT   99   53                                                            
CONECT  100   57                                                            
CONECT  101   58                                                            
CONECT  102   59                                                            
CONECT  103   62                                                            
CONECT  104   63                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  230    0
END

View in JSmol

Synonyms

Value	Source
Procyanidin C1 3,3',3''-trigallic acid	Generator

Chemical Formula

C₆₆H₅₀O₃₀

Average Mass

1323.0852 Da

Monoisotopic Mass

1322.23869 Da

IUPAC Name

(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C(=C(O)C=C2O)[C@@]1([H])C2=C(O)C=C(O)C(=C2O[C@]([H])(C2=CC(O)=C(O)C=C2)[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]1([H])C2=C(O)C=C(O)C=C2O[C@]([H])(C2=CC(O)=C(O)C=C2)[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C66H50O30/c67-27-16-36(75)48-46(17-27)91-58(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-42(81)55(86)43(82)13-25)52(48)50-38(77)20-39(78)51-53(63(96-66(90)26-14-44(83)56(87)45(84)15-26)59(94-61(50)51)23-3-6-31(70)35(74)9-23)49-37(76)19-32(71)28-18-47(92-64(88)24-10-40(79)54(85)41(80)11-24)57(93-60(28)49)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,57-59,62-63,67-87H,18H2/t47-,52-,53+,57-,58-,59-,62-,63-/m1/s1

InChI Key

QKXUXZSVOPLDOD-GCTHYFALSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

C-type proanthocyanidin
B-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin gallate
Catechin
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Flavan
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Catechol
Benzoyl
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Organoheterocyclic compound
Ether
Polyol
Carboxylic acid derivative
Oxacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.61	ALOGPS
logP	9.19	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.64	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	531.42 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	326.31 m³·mol⁻¹	ChemAxon
Polarizability	123.41 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017712

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16152264

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Procyanidin C1 3,3',3''-trigallate (NP0334005)

MOL for NP0334005 (Procyanidin C1 3,3',3''-trigallate)

3D MOL for NP0334005 (Procyanidin C1 3,3',3''-trigallate)

3D SDF for NP0334005 (Procyanidin C1 3,3',3''-trigallate)

3D-SDF for NP0334005 (Procyanidin C1 3,3',3''-trigallate)

PDB for NP0334005 (Procyanidin C1 3,3',3''-trigallate)

3D PDB for NP0334005 (Procyanidin C1 3,3',3''-trigallate)

SMILES for NP0334005 (Procyanidin C1 3,3',3''-trigallate)

INCHI for NP0334005 (Procyanidin C1 3,3',3''-trigallate)

Structure for NP0334005 (Procyanidin C1 3,3',3''-trigallate)

3D Structure for NP0334005 (Procyanidin C1 3,3',3''-trigallate)