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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:34 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030551

Secondary Accession Numbers

HMDB30551

Metabolite Identification

Common Name

Theaflavin 3,3'-digallate

Description

Theaflavin 3,3'-digallate belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Theaflavin 3,3'-digallate is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), green tea, and black tea and in a lower concentration in red tea and herbal tea. Theaflavin 3,3'-digallate has also been detected, but not quantified in, german camomiles (Matricaria recutita) and peppermints (Mentha X piperita). This could make theaflavin 3,3'-digallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theaflavin 3,3'-digallate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061305202D          

 63 70  0  0  0  0            999 V2000
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752    2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -2.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -2.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068    2.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924    3.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -3.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -1.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    4.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226    3.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    2.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    4.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    1.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    3.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    0.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    1.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  9  1  0  0  0  0
 18  8  2  0  0  0  0
 18 10  1  0  0  0  0
 19  1  1  0  0  0  0
 20 11  2  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23  7  1  0  0  0  0
 23 21  2  0  0  0  0
 24  8  1  0  0  0  0
 24 22  2  0  0  0  0
 25  3  1  0  0  0  0
 26  4  2  0  0  0  0
 27  5  1  0  0  0  0
 28  6  2  0  0  0  0
 29  2  2  0  0  0  0
 30 11  1  0  0  0  0
 31  9  2  0  0  0  0
 31 21  1  0  0  0  0
 32 10  2  0  0  0  0
 32 22  1  0  0  0  0
 33 12  1  0  0  0  0
 34 13  1  0  0  0  0
 35 19  2  0  0  0  0
 36 25  2  0  0  0  0
 36 26  1  0  0  0  0
 37 27  2  0  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 38 35  1  0  0  0  0
 39 30  2  0  0  0  0
 39 35  1  0  0  0  0
 40 14  1  0  0  0  0
 40 33  1  0  0  0  0
 41 20  1  0  0  0  0
 41 34  1  0  0  0  0
 42 15  1  0  0  0  0
 43 16  1  0  0  0  0
 44 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 23  1  0  0  0  0
 47 24  1  0  0  0  0
 48 25  1  0  0  0  0
 49 26  1  0  0  0  0
 50 27  1  0  0  0  0
 51 28  1  0  0  0  0
 52 29  1  0  0  0  0
 53 30  1  0  0  0  0
 54 36  1  0  0  0  0
 55 37  1  0  0  0  0
 56 38  2  0  0  0  0
 57 39  1  0  0  0  0
 58 42  2  0  0  0  0
 59 43  2  0  0  0  0
 60 31  1  0  0  0  0
 60 40  1  0  0  0  0
 61 32  1  0  0  0  0
 61 41  1  0  0  0  0
 62 33  1  0  0  0  0
 62 42  1  0  0  0  0
 63 34  1  0  0  0  0
 63 43  1  0  0  0  0
M  END

HMDB0030551
     RDKit          3D
Theaflavin 3,3'-digallate
 95102  0  0  0  0  0  0  0  0999 V2000
    3.9905    0.8790    2.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.9115    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -0.2895    0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655   -1.5156    0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -2.5376    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -3.7564    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -4.4387    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097   -4.0557    2.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -5.5899    2.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -6.0493    2.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -7.1778    3.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -5.3448    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -4.2191    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -3.4356    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -2.0186    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -1.3978   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -1.7414   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -1.0023   -3.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.1380   -3.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.1596   -3.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    0.4510   -4.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.0951   -2.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    0.5606   -3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    0.7427   -4.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    0.8197   -3.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    1.2892   -3.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    0.6349   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    0.1675   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -0.0837    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -1.4122    0.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -2.4454    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -3.6381   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -4.6527   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -5.8358   -1.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -4.4971   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -3.3155   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127   -3.1758   -0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -2.3124    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -1.0815    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -0.0043    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    1.2856    0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    2.0934    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    1.6668    3.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    3.4268    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    3.9131    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811    5.1544    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    5.6720   -1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    5.9239    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5004    7.1902    1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481    5.4648    2.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    6.2770    3.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    4.2227    2.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -0.0937   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -0.5346   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    2.1360    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    2.2188   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667    3.4173   -1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    3.4744   -3.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337    4.5550   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    5.7663   -1.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    4.4798    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    5.6376    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    3.2764    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -1.3034    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -2.0962    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.7989   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036   -3.2513    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -6.1331    3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168   -8.1154    3.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -5.6909    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -1.7978    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -2.6823   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -1.7392   -3.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    1.0715   -5.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    1.4413   -4.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    0.8430   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    0.6839    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -3.7909    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -6.5945   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512   -5.2579   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643   -2.3842   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175   -0.7898   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -1.3976    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -0.1707    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435    3.2933   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352    5.1056   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7755    7.7838    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0140    6.0040    4.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480    3.8648    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -0.1274    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    1.3204   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184    4.3436   -3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331    6.5979   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    5.6640    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63 95  1  0
M  END


  Mrv0541 05061305202D          

 63 70  0  0  0  0            999 V2000
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752    2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7969   -2.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  2  0  0  0  0
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 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  9  1  0  0  0  0
 18  8  2  0  0  0  0
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 19  1  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23  7  1  0  0  0  0
 23 21  2  0  0  0  0
 24  8  1  0  0  0  0
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 25  3  1  0  0  0  0
 26  4  2  0  0  0  0
 27  5  1  0  0  0  0
 28  6  2  0  0  0  0
 29  2  2  0  0  0  0
 30 11  1  0  0  0  0
 31  9  2  0  0  0  0
 31 21  1  0  0  0  0
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 33 12  1  0  0  0  0
 34 13  1  0  0  0  0
 35 19  2  0  0  0  0
 36 25  2  0  0  0  0
 36 26  1  0  0  0  0
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 38 35  1  0  0  0  0
 39 30  2  0  0  0  0
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 40 33  1  0  0  0  0
 41 20  1  0  0  0  0
 41 34  1  0  0  0  0
 42 15  1  0  0  0  0
 43 16  1  0  0  0  0
 44 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 23  1  0  0  0  0
 47 24  1  0  0  0  0
 48 25  1  0  0  0  0
 49 26  1  0  0  0  0
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 51 28  1  0  0  0  0
 52 29  1  0  0  0  0
 53 30  1  0  0  0  0
 54 36  1  0  0  0  0
 55 37  1  0  0  0  0
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 57 39  1  0  0  0  0
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 60 40  1  0  0  0  0
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 63 34  1  0  0  0  0
 63 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030551

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)

> <INCHI_KEY>
ZEASWHWETFMWCV-UHFFFAOYSA-N

> <FORMULA>
C43H32O20

> <MOLECULAR_WEIGHT>
868.7022

> <EXACT_MASS>
868.148693464

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
83.69812027822479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
5.99747151

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.101450102215932

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.626260717359704

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5680281383080947

> <JCHEM_POLAR_SURFACE_AREA>
351.12000000000006

> <JCHEM_REFRACTIVITY>
215.79680000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030551
     RDKit          3D
Theaflavin 3,3'-digallate
 95102  0  0  0  0  0  0  0  0999 V2000
    3.9905    0.8790    2.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.9115    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -0.2895    0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655   -1.5156    0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -2.5376    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -3.7564    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -4.4387    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097   -4.0557    2.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -5.5899    2.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -6.0493    2.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -7.1778    3.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -5.3448    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -4.2191    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -3.4356    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -2.0186    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -1.3978   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -1.7414   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -1.0023   -3.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.1380   -3.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.1596   -3.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    0.4510   -4.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.0951   -2.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    0.5606   -3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    0.7427   -4.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    0.8197   -3.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    1.2892   -3.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    0.6349   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    0.1675   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -0.0837    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -1.4122    0.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -2.4454    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -3.6381   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -4.6527   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -5.8358   -1.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -4.4971   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -3.3155   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127   -3.1758   -0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -2.3124    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -1.0815    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -0.0043    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    1.2856    0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    2.0934    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    1.6668    3.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    3.4268    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    3.9131    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811    5.1544    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    5.6720   -1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    5.9239    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5004    7.1902    1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481    5.4648    2.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    6.2770    3.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    4.2227    2.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -0.0937   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -0.5346   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    2.1360    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    2.2188   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667    3.4173   -1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    3.4744   -3.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337    4.5550   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    5.7663   -1.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    4.4798    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    5.6376    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    3.2764    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -1.3034    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -2.0962    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.7989   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036   -3.2513    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -6.1331    3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168   -8.1154    3.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -5.6909    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -1.7978    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -2.6823   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -1.7392   -3.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    1.0715   -5.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    1.4413   -4.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    0.8430   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    0.6839    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -3.7909    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -6.5945   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512   -5.2579   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643   -2.3842   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175   -0.7898   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -1.3976    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -0.1707    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435    3.2933   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352    5.1056   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7755    7.7838    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0140    6.0040    4.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480    3.8648    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -0.1274    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    1.3204   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184    4.3436   -3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331    6.5979   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    5.6640    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722    3.2516    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
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 63 95  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.308   1.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.478   3.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.980   5.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.463   4.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.898  -0.787   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.564   1.523   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.088  -4.574   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.104  -5.407   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.605  -3.600   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.438  -3.097   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.563   2.293   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.253  -0.503   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.563  -2.327   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.809   1.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.941   3.797   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.564  -0.017   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.565  -4.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.438  -4.637   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.104   2.293   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.230   1.523   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.690  -1.937   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.230  -3.097   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.650  -3.141   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.230  -4.637   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.543   6.435   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.026   5.461   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.232  -0.017   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.898   2.293   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.809   4.450   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.563   3.833   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.167  -2.166   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.104  -2.327   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.293   0.701   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.563  -0.787   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.104   3.833   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.066   6.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.232   1.523   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.308   4.793   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.230   4.603   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.770   0.471   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.230  -0.017   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.378   2.364   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.231  -0.787   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.002  -6.237   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.772  -5.407   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.173  -2.911   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.563  -5.407   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.583   7.639   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.549   5.690   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -9.565  -0.787   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.898   3.833   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.770   5.654   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.897   4.603   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.628   8.098   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -9.565   2.293   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       1.965   6.294   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -0.230   6.143   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       9.338   1.160   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -4.231  -2.327   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.207  -0.962   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.104  -0.787   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.855   2.134   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.897  -0.017   0.000  0.00  0.00           O+0
CONECT    1   14   19                                                       
CONECT    2   14   29                                                       
CONECT    3   15   25                                                       
CONECT    4   15   26                                                       
CONECT    5   16   27                                                       
CONECT    6   16   28                                                       
CONECT    7   17   23                                                       
CONECT    8   18   24                                                       
CONECT    9   17   31                                                       
CONECT   10   18   32                                                       
CONECT   11   20   30                                                       
CONECT   12   21   33                                                       
CONECT   13   22   34                                                       
CONECT   14    1    2   40                                                  
CONECT   15    3    4   42                                                  
CONECT   16    5    6   43                                                  
CONECT   17    7    9   44                                                  
CONECT   18    8   10   45                                                  
CONECT   19    1   20   35                                                  
CONECT   20   11   19   41                                                  
CONECT   21   12   23   31                                                  
CONECT   22   13   24   32                                                  
CONECT   23    7   21   46                                                  
CONECT   24    8   22   47                                                  
CONECT   25    3   36   48                                                  
CONECT   26    4   36   49                                                  
CONECT   27    5   37   50                                                  
CONECT   28    6   37   51                                                  
CONECT   29    2   38   52                                                  
CONECT   30   11   39   53                                                  
CONECT   31    9   21   60                                                  
CONECT   32   10   22   61                                                  
CONECT   33   12   40   62                                                  
CONECT   34   13   41   63                                                  
CONECT   35   19   38   39                                                  
CONECT   36   25   26   54                                                  
CONECT   37   27   28   55                                                  
CONECT   38   29   35   56                                                  
CONECT   39   30   35   57                                                  
CONECT   40   14   33   60                                                  
CONECT   41   20   34   61                                                  
CONECT   42   15   58   62                                                  
CONECT   43   16   59   63                                                  
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   36                                                            
CONECT   55   37                                                            
CONECT   56   38                                                            
CONECT   57   39                                                            
CONECT   58   42                                                            
CONECT   59   43                                                            
CONECT   60   31   40                                                       
CONECT   61   32   41                                                       
CONECT   62   33   42                                                       
CONECT   63   34   43                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END

COMPND    HMDB0030551
HETATM    1  O1  UNL     1       3.990   0.879   2.186  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.026   0.911   0.928  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.762  -0.289   0.292  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.465  -1.516   0.941  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.556  -2.538   0.690  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.247  -3.756   1.462  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.105  -4.439   2.260  1.00  0.00           C  
HETATM    8  O3  UNL     1       6.410  -4.056   2.457  1.00  0.00           O  
HETATM    9  C6  UNL     1       4.682  -5.590   2.930  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.398  -6.049   2.793  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.969  -7.178   3.444  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.520  -5.345   1.972  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.931  -4.219   1.317  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.156  -3.436   0.477  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.096  -2.019   0.593  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.563  -1.398  -0.642  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.163  -1.741  -1.824  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.130  -1.002  -3.003  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.231  -1.138  -3.829  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.114  -0.160  -3.416  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.290   0.451  -4.495  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.101   0.095  -2.766  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.064   0.561  -3.632  1.00  0.00           C  
HETATM   24  O8  UNL     1      -0.735   0.743  -4.969  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.310   0.820  -3.107  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.322   1.289  -3.919  1.00  0.00           O  
HETATM   27  C18 UNL     1      -2.633   0.635  -1.765  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.659   0.168  -0.907  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.878  -0.084   0.516  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.482  -1.412   0.913  1.00  0.00           O  
HETATM   31  C21 UNL     1      -2.174  -2.445   0.300  1.00  0.00           C  
HETATM   32  C22 UNL     1      -1.598  -3.638  -0.101  1.00  0.00           C  
HETATM   33  C23 UNL     1      -2.309  -4.653  -0.709  1.00  0.00           C  
HETATM   34  O11 UNL     1      -1.704  -5.836  -1.100  1.00  0.00           O  
HETATM   35  C24 UNL     1      -3.655  -4.497  -0.941  1.00  0.00           C  
HETATM   36  C25 UNL     1      -4.248  -3.316  -0.549  1.00  0.00           C  
HETATM   37  O12 UNL     1      -5.613  -3.176  -0.791  1.00  0.00           O  
HETATM   38  C26 UNL     1      -3.527  -2.312   0.058  1.00  0.00           C  
HETATM   39  C27 UNL     1      -4.213  -1.081   0.460  1.00  0.00           C  
HETATM   40  C28 UNL     1      -3.322  -0.004   0.961  1.00  0.00           C  
HETATM   41  O13 UNL     1      -3.883   1.286   0.855  1.00  0.00           O  
HETATM   42  C29 UNL     1      -4.244   2.093   1.892  1.00  0.00           C  
HETATM   43  O14 UNL     1      -4.065   1.667   3.062  1.00  0.00           O  
HETATM   44  C30 UNL     1      -4.828   3.427   1.668  1.00  0.00           C  
HETATM   45  C31 UNL     1      -5.030   3.913   0.392  1.00  0.00           C  
HETATM   46  C32 UNL     1      -5.581   5.154   0.176  1.00  0.00           C  
HETATM   47  O15 UNL     1      -5.797   5.672  -1.099  1.00  0.00           O  
HETATM   48  C33 UNL     1      -5.937   5.924   1.242  1.00  0.00           C  
HETATM   49  O16 UNL     1      -6.500   7.190   1.051  1.00  0.00           O  
HETATM   50  C34 UNL     1      -5.748   5.465   2.527  1.00  0.00           C  
HETATM   51  O17 UNL     1      -6.124   6.277   3.601  1.00  0.00           O  
HETATM   52  C35 UNL     1      -5.196   4.223   2.720  1.00  0.00           C  
HETATM   53  C36 UNL     1      -0.396  -0.094  -1.437  1.00  0.00           C  
HETATM   54  C37 UNL     1       0.497  -0.535  -0.475  1.00  0.00           C  
HETATM   55  C38 UNL     1       4.327   2.136   0.195  1.00  0.00           C  
HETATM   56  C39 UNL     1       4.366   2.219  -1.169  1.00  0.00           C  
HETATM   57  C40 UNL     1       4.667   3.417  -1.802  1.00  0.00           C  
HETATM   58  O18 UNL     1       4.700   3.474  -3.185  1.00  0.00           O  
HETATM   59  C41 UNL     1       4.934   4.555  -1.070  1.00  0.00           C  
HETATM   60  O19 UNL     1       5.238   5.766  -1.728  1.00  0.00           O  
HETATM   61  C42 UNL     1       4.896   4.480   0.298  1.00  0.00           C  
HETATM   62  O20 UNL     1       5.168   5.638   1.033  1.00  0.00           O  
HETATM   63  C43 UNL     1       4.594   3.276   0.912  1.00  0.00           C  
HETATM   64  H1  UNL     1       3.485  -1.303   2.025  1.00  0.00           H  
HETATM   65  H2  UNL     1       5.489  -2.096   1.087  1.00  0.00           H  
HETATM   66  H3  UNL     1       4.638  -2.799  -0.385  1.00  0.00           H  
HETATM   67  H4  UNL     1       6.804  -3.251   2.020  1.00  0.00           H  
HETATM   68  H5  UNL     1       5.377  -6.133   3.568  1.00  0.00           H  
HETATM   69  H6  UNL     1       3.017  -8.115   3.085  1.00  0.00           H  
HETATM   70  H7  UNL     1       1.500  -5.691   1.849  1.00  0.00           H  
HETATM   71  H8  UNL     1       1.407  -1.798   1.433  1.00  0.00           H  
HETATM   72  H9  UNL     1       2.729  -2.682  -1.856  1.00  0.00           H  
HETATM   73  H10 UNL     1       3.998  -1.739  -3.575  1.00  0.00           H  
HETATM   74  H11 UNL     1      -1.338   1.071  -5.686  1.00  0.00           H  
HETATM   75  H12 UNL     1      -3.141   1.441  -4.895  1.00  0.00           H  
HETATM   76  H13 UNL     1      -3.595   0.843  -1.373  1.00  0.00           H  
HETATM   77  H14 UNL     1      -1.383   0.684   1.176  1.00  0.00           H  
HETATM   78  H15 UNL     1      -0.543  -3.791   0.066  1.00  0.00           H  
HETATM   79  H16 UNL     1      -1.683  -6.594  -0.416  1.00  0.00           H  
HETATM   80  H17 UNL     1      -4.251  -5.258  -1.411  1.00  0.00           H  
HETATM   81  H18 UNL     1      -6.164  -2.384  -0.561  1.00  0.00           H  
HETATM   82  H19 UNL     1      -4.918  -0.790  -0.350  1.00  0.00           H  
HETATM   83  H20 UNL     1      -4.918  -1.398   1.297  1.00  0.00           H  
HETATM   84  H21 UNL     1      -3.254  -0.171   2.090  1.00  0.00           H  
HETATM   85  H22 UNL     1      -4.743   3.293  -0.435  1.00  0.00           H  
HETATM   86  H23 UNL     1      -5.535   5.106  -1.886  1.00  0.00           H  
HETATM   87  H24 UNL     1      -6.776   7.784   1.800  1.00  0.00           H  
HETATM   88  H25 UNL     1      -6.014   6.004   4.555  1.00  0.00           H  
HETATM   89  H26 UNL     1      -5.048   3.865   3.717  1.00  0.00           H  
HETATM   90  H27 UNL     1       0.305  -0.127   0.507  1.00  0.00           H  
HETATM   91  H28 UNL     1       4.155   1.320  -1.733  1.00  0.00           H  
HETATM   92  H29 UNL     1       4.918   4.344  -3.651  1.00  0.00           H  
HETATM   93  H30 UNL     1       5.433   6.598  -1.224  1.00  0.00           H  
HETATM   94  H31 UNL     1       5.161   5.664   2.024  1.00  0.00           H  
HETATM   95  H32 UNL     1       4.572   3.252   1.994  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   55
CONECT    3    4
CONECT    4    5   15   64
CONECT    5    6   65   66
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   67
CONECT    9   10   10   68
CONECT   10   11   12
CONECT   11   69
CONECT   12   13   13   70
CONECT   13   14
CONECT   14   15
CONECT   15   16   71
CONECT   16   17   54   54
CONECT   17   18   18   72
CONECT   18   19   20
CONECT   19   73
CONECT   20   21   21   22
CONECT   22   23   23   53
CONECT   23   24   25
CONECT   24   74
CONECT   25   26   27   27
CONECT   26   75
CONECT   27   28   76
CONECT   28   29   53   53
CONECT   29   30   40   77
CONECT   30   31
CONECT   31   32   32   38
CONECT   32   33   78
CONECT   33   34   35   35
CONECT   34   79
CONECT   35   36   80
CONECT   36   37   38   38
CONECT   37   81
CONECT   38   39
CONECT   39   40   82   83
CONECT   40   41   84
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45   45   52
CONECT   45   46   85
CONECT   46   47   48   48
CONECT   47   86
CONECT   48   49   50
CONECT   49   87
CONECT   50   51   52   52
CONECT   51   88
CONECT   52   89
CONECT   53   54
CONECT   54   90
CONECT   55   56   56   63
CONECT   56   57   91
CONECT   57   58   59   59
CONECT   58   92
CONECT   59   60   61
CONECT   60   93
CONECT   61   62   63   63
CONECT   62   94
CONECT   63   95
END

HMDB0030551
     RDKit          3D
Theaflavin 3,3'-digallate
 95102  0  0  0  0  0  0  0  0999 V2000
    3.9905    0.8790    2.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.9115    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -0.2895    0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655   -1.5156    0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -2.5376    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -3.7564    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -4.4387    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097   -4.0557    2.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -5.5899    2.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -6.0493    2.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -7.1778    3.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -5.3448    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -4.2191    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -3.4356    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -2.0186    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -1.3978   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -1.7414   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -1.0023   -3.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.1380   -3.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.1596   -3.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    0.4510   -4.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.0951   -2.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    0.5606   -3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    0.7427   -4.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    0.8197   -3.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    1.2892   -3.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    0.6349   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    0.1675   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -0.0837    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -1.4122    0.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -2.4454    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -3.6381   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -4.6527   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -5.8358   -1.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -4.4971   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -3.3155   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127   -3.1758   -0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -2.3124    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -1.0815    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -0.0043    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    1.2856    0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    2.0934    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    1.6668    3.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    3.4268    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    3.9131    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811    5.1544    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    5.6720   -1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    5.9239    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5004    7.1902    1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481    5.4648    2.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    6.2770    3.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    4.2227    2.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -0.0937   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -0.5346   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    2.1360    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    2.2188   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667    3.4173   -1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    3.4744   -3.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337    4.5550   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    5.7663   -1.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    4.4798    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    5.6376    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    3.2764    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -1.3034    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -2.0962    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.7989   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036   -3.2513    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -6.1331    3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168   -8.1154    3.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -5.6909    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -1.7978    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -2.6823   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -1.7392   -3.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    1.0715   -5.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    1.4413   -4.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    0.8430   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    0.6839    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -3.7909    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -6.5945   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512   -5.2579   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643   -2.3842   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175   -0.7898   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -1.3976    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -0.1707    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435    3.2933   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352    5.1056   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7755    7.7838    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0140    6.0040    4.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480    3.8648    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -0.1274    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    1.3204   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184    4.3436   -3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331    6.5979   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    5.6640    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722    3.2516    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 28 53  2  0
 53 54  1  0
  2 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  2  0
 15  4  1  0
 54 16  2  0
 63 55  1  0
 13  6  1  0
 53 22  1  0
 40 29  1  0
 52 44  1  0
 38 31  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  8 67  1  0
  9 68  1  0
 11 69  1  0
 12 70  1  0
 15 71  1  0
 17 72  1  0
 19 73  1  0
 24 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 32 78  1  0
 34 79  1  0
 35 80  1  0
 37 81  1  0
 39 82  1  0
 39 83  1  0
 40 84  1  0
 45 85  1  0
 47 86  1  0
 49 87  1  0
 51 88  1  0
 52 89  1  0
 54 90  1  0
 56 91  1  0
 58 92  1  0
 60 93  1  0
 62 94  1  0
 63 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Theaflavin 3,3'-digallic acid	Generator
Theaflavin 3,3'-di-O-gallate	HMDB
2-{1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-8-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₃H₃₂O₂₀

Average Molecular Weight

868.7022

Monoisotopic Molecular Weight

868.148693464

IUPAC Name

2-{8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

2-{8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

30462-35-2

SMILES

OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)

InChI Key

ZEASWHWETFMWCV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111365 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030551)
Cell membrane (HMDB: HMDB0030551)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030551)

Source

Endogenous

Endogenous (HMDB: HMDB0030551)

Plant

Plant (HMDB: HMDB0030551)

Exogenous

Food

Food (HMDB: HMDB0030551)

Tea

Herb and spice

Herb

Peppermint (FooDB: FOOD00113)
German camomile (FooDB: FOOD00107)

Exogenous (HMDB: HMDB0030551)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Immunological adjuvant (HMDB: HMDB0030551)

Lipoxygenase inhibitor (HMDB: HMDB0030551)

Anti methicillin-resistant Staphylococcus aureus (HMDB: HMDB0030551)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	226 - 230 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00045 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	3.78	ALOGPS
logP	6	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.63	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	351.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	215.8 m³·mol⁻¹	ChemAxon
Polarizability	83.7 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	272.053	30932474
DeepCCS	[M-H]-	270.158	30932474
DeepCCS	[M-2H]-	304.019	30932474
DeepCCS	[M+Na]+	278.049	30932474
AllCCS	[M+H]+	278.5	32859911
AllCCS	[M+H-H2O]+	278.4	32859911
AllCCS	[M+NH4]+	278.6	32859911
AllCCS	[M+Na]+	278.6	32859911
AllCCS	[M-H]-	267.6	32859911
AllCCS	[M+Na-2H]-	271.5	32859911
AllCCS	[M+HCOO]-	275.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.26 minutes	32390414
Predicted by Siyang on May 30, 2022	13.8718 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.8 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	82.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2413.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	125.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	123.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	98.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	975.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	643.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	969.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	880.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	531.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1998.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	328.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	463.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	438.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	485.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	539.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Theaflavin 3,3'-digallate	OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1	10237.6	Standard polar	33892256
Theaflavin 3,3'-digallate	OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1	6603.8	Standard non polar	33892256
Theaflavin 3,3'-digallate	OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1	8937.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3,3'-digallate 10V, Positive-QTOF	splash10-0gbi-0900022140-a3678a36fc79ce49180f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3,3'-digallate 20V, Positive-QTOF	splash10-0fe0-0900021010-642658bbac11a52ce381	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3,3'-digallate 40V, Positive-QTOF	splash10-0fe0-0900020100-5a8de973a5f81304e2c4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3,3'-digallate 10V, Negative-QTOF	splash10-014i-0300000290-13d1ae4c2cef74669307	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3,3'-digallate 20V, Negative-QTOF	splash10-016r-0900053670-4d7c62633c4cb9a81cc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3,3'-digallate 40V, Negative-QTOF	splash10-00or-0900021000-ab7a26951175749e28f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3,3'-digallate 10V, Negative-QTOF	splash10-014i-0000000390-2097e10dcf73531bed16	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3,3'-digallate 20V, Negative-QTOF	splash10-016s-0900001380-943b76021bce31ebea35	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3,3'-digallate 40V, Negative-QTOF	splash10-004i-0900010320-aeb1efc5d743bc7895fa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3,3'-digallate 10V, Positive-QTOF	splash10-014j-0000005190-fd060bbad6ef997dcf36	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3,3'-digallate 20V, Positive-QTOF	splash10-0gba-0500015290-51464f333dbd68512722	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 3,3'-digallate 40V, Positive-QTOF	splash10-0gdj-0803073980-f2ec77ed969a19fd1172	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002426

KNApSAcK ID

C00009351

Chemspider ID

2825757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3589471

PDB ID

Not Available

ChEBI ID

975367

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1820951

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Theaflavin 3,3'-digallate → Isotheaflavin 3'-gallate	details
Theaflavin 3,3'-digallate → Neotheaflavin 3-gallate	details

Showing metabocard for Theaflavin 3,3'-digallate (HMDB0030551)

MOL for HMDB0030551 (Theaflavin 3,3'-digallate)

3D MOL for HMDB0030551 (Theaflavin 3,3'-digallate)

3D SDF for HMDB0030551 (Theaflavin 3,3'-digallate)

3D-SDF for HMDB0030551 (Theaflavin 3,3'-digallate)

PDB for HMDB0030551 (Theaflavin 3,3'-digallate)

3D PDB for HMDB0030551 (Theaflavin 3,3'-digallate)

SMILES for HMDB0030551 (Theaflavin 3,3'-digallate)

INCHI for HMDB0030551 (Theaflavin 3,3'-digallate)

Structure for HMDB0030551 (Theaflavin 3,3'-digallate)

3D Structure for HMDB0030551 (Theaflavin 3,3'-digallate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes

Reactions