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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:53:55 UTC

Update Date

2022-03-07 02:55:26 UTC

HMDB ID

HMDB0037649

Secondary Accession Numbers

HMDB37649

Metabolite Identification

Common Name

3,3'-Digalloylprodelphinidin B2

Description

3,3'-Digalloylprodelphinidin B2 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''. 3,3'-Digalloylprodelphinidin B2 has been detected, but not quantified in, several different foods, such as red tea, teas (Camellia sinensis), fruits, black tea, and herbal tea. This could make 3,3'-digalloylprodelphinidin B2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,3'-Digalloylprodelphinidin B2.

Structure

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


  Mrv0541 05061309552D          

 66 73  0  0  0  0            999 V2000
    4.2895    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -3.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040   -4.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -2.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -2.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -4.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712    2.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329   -4.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895   -3.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    0.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -3.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -0.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    1.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329   -0.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    4.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    4.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474   -3.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -5.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    3.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267    2.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329    0.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    4.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474   -4.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767    3.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -3.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    0.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895   -2.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -0.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    1.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 22  1  1  0  0  0  0
 23  2  2  0  0  0  0
 24  3  1  0  0  0  0
 25  4  2  0  0  0  0
 26  5  1  0  0  0  0
 27  6  2  0  0  0  0
 28  7  1  0  0  0  0
 29  8  2  0  0  0  0
 30 10  2  0  0  0  0
 31 11  1  0  0  0  0
 32 20  2  0  0  0  0
 32 30  1  0  0  0  0
 33 21  2  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 22  2  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 36 25  1  0  0  0  0
 37 26  2  0  0  0  0
 37 27  1  0  0  0  0
 38 28  2  0  0  0  0
 38 29  1  0  0  0  0
 39 13  1  0  0  0  0
 39 31  1  0  0  0  0
 40 14  1  0  0  0  0
 41 18  2  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 42 40  1  0  0  0  0
 43 15  1  0  0  0  0
 44 16  1  0  0  0  0
 45 17  1  0  0  0  0
 46 19  1  0  0  0  0
 47 20  1  0  0  0  0
 48 21  1  0  0  0  0
 49 22  1  0  0  0  0
 50 23  1  0  0  0  0
 51 24  1  0  0  0  0
 52 25  1  0  0  0  0
 53 26  1  0  0  0  0
 54 27  1  0  0  0  0
 55 28  1  0  0  0  0
 56 29  1  0  0  0  0
 57 35  1  0  0  0  0
 58 36  1  0  0  0  0
 59 37  1  0  0  0  0
 60 38  1  0  0  0  0
 61 43  2  0  0  0  0
 62 44  2  0  0  0  0
 63 30  1  0  0  0  0
 63 40  1  0  0  0  0
 64 31  1  0  0  0  0
 64 43  1  0  0  0  0
 65 39  1  0  0  0  0
 65 41  1  0  0  0  0
 66 42  1  0  0  0  0
 66 44  1  0  0  0  0
M  END

HMDB0037649
     RDKit          3D
3,3'-Digalloylprodelphinidin B2
100107  0  0  0  0  0  0  0  0999 V2000
    5.7871   -1.3805   -1.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571   -0.2975   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    0.2352   -0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.4085   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.5255   -2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    0.1459   -2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    0.4679   -3.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    1.1508   -4.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    0.1046   -3.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.5745   -2.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -0.9570   -2.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -0.9054   -1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -1.6297   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -3.1059   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -3.7828   -1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -3.0968   -2.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -5.1622   -1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -5.8256   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -7.2016   -0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -5.1470    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -3.7944    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -2.9959    1.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -1.7171    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372   -1.8234    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493   -0.9127    2.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115   -1.0134    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -0.0659    3.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4782   -2.0555    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8631   -2.1524    1.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8042   -2.9892    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4818   -4.0467    0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4368   -2.8451    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097   -1.1405   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    0.2558    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    1.1233   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    0.5682   -1.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    2.5539   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    3.3156   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643    4.6754   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766    5.4367   -1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    5.3485    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544    6.7280    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    4.6265    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    5.2426    1.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    3.2494    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604   -0.5353   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -0.8417   -0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -0.7873    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    0.0682    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    1.2963    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    2.1267    2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    3.3602    2.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    1.6811    3.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    2.4593    4.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.4438    3.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726   -0.0756    4.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.3727    2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9575    0.3513   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825   -0.2321   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.3550   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797   -0.2814   -0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2925    1.5448    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4938    2.1076    1.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0699    2.1546    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551    3.3342    1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    1.5336    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -1.3312   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    0.4830   -3.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    1.5740   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    1.4780   -4.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.3682   -4.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -0.7530   -3.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -1.5215    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -3.6057   -3.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -5.6782   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -7.6449   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565   -5.6548    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.0593    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227   -0.1008    2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5169   -0.1661    3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3717   -2.9068    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9278   -4.6908   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355   -3.5993    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.4887   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096    2.8073   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6342    5.0118   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    7.3192    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    6.2362    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    2.6879    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -1.8265    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66100  1  0
M  END


  Mrv0541 05061309552D          

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M  END
> <DATABASE_ID>
HMDB0037649

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C2=C1OC(C(C2)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H34O22/c45-17-9-20(47)32-30(10-17)63-40(14-3-24(51)36(58)25(52)4-14)42(66-44(62)16-7-28(55)38(60)29(56)8-16)34(32)33-21(48)12-19(46)18-11-31(64-43(61)15-5-26(53)37(59)27(54)6-15)39(65-41(18)33)13-1-22(49)35(57)23(50)2-13/h1-10,12,31,34,39-40,42,45-60H,11H2

> <INCHI_KEY>
OBAZBWUNTJYECH-UHFFFAOYSA-N

> <FORMULA>
C44H34O22

> <MOLECULAR_WEIGHT>
914.7276

> <EXACT_MASS>
914.154172772

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
85.97804636456239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
5.677822137666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.280599475672979

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.754570871075414

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352822994

> <JCHEM_POLAR_SURFACE_AREA>
394.74000000000007

> <JCHEM_REFRACTIVITY>
221.99920000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037649
     RDKit          3D
3,3'-Digalloylprodelphinidin B2
100107  0  0  0  0  0  0  0  0999 V2000
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    4.4784    0.2352   -0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.4085   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.5255   -2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    0.1459   -2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    0.4679   -3.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7919    2.4593    4.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9726   -0.0756    4.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9575    0.3513   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825   -0.2321   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.3550   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797   -0.2814   -0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2925    1.5448    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4938    2.1076    1.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0699    2.1546    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551    3.3342    1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    1.5336    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -1.3312   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6353    1.5740   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    1.4780   -4.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.3682   -4.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -0.7530   -3.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -1.5215    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -3.6057   -3.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -5.6782   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -7.6449   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565   -5.6548    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.0593    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227   -0.1008    2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5169   -0.1661    3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3717   -2.9068    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9278   -4.6908   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355   -3.5993    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.4887   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096    2.8073   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6342    5.0118   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    7.3192    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    6.2362    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    2.6879    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -1.8265    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    1.6125    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    3.6600    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    3.3572    4.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155    0.4844    4.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -1.3435    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2069   -1.1641   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4218    0.1689   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    2.9786    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    3.8880    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800    2.0029    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       8.007   0.522   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.341  -1.788   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.252   5.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.861   5.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.675  -5.638   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.341  -7.948   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.508   4.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.666   2.690   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.847  -0.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.292   2.551   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.340  -4.098   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.339  -3.328   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.007  -1.018   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.397   4.530   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.341  -6.408   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.134   2.851   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.323   1.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.006  -3.328   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.673  -4.098   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.340  -0.378   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.339  -1.788   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.341   1.292   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.675  -1.018   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.572   7.067   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.181   6.512   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.008  -6.408   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.675  -8.718   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.413   5.504   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.571   3.936   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.214   2.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.674  -3.328   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.690   0.767   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.673  -1.018   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.197   0.446   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.675   0.522   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.037   7.542   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.008  -7.948   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.945   5.343   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.674  -1.788   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.751   3.055   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.006  -1.788   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.227   1.591   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.007  -5.638   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.229   1.605   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.829   1.727   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.673  -5.638   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.136  -1.843   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.922  -0.380   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.312   2.756   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.008  -1.788   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.428   8.097   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.319   7.595   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.342  -5.638   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.675 -10.258   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.732   6.920   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.877   4.806   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      12.008   1.292   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.357   9.049   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      13.342  -8.718   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.850   6.589   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.674  -6.408   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.676   0.131   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.245   3.376   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.007  -4.098   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.340  -1.018   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       4.753   2.151   0.000  0.00  0.00           O+0
CONECT    1   13   22                                                       
CONECT    2   13   23                                                       
CONECT    3   14   24                                                       
CONECT    4   14   25                                                       
CONECT    5   15   26                                                       
CONECT    6   15   27                                                       
CONECT    7   16   28                                                       
CONECT    8   16   29                                                       
CONECT    9   17   20                                                       
CONECT   10   17   30                                                       
CONECT   11   18   31                                                       
CONECT   12   19   21                                                       
CONECT   13    1    2   39                                                  
CONECT   14    3    4   40                                                  
CONECT   15    5    6   43                                                  
CONECT   16    7    8   44                                                  
CONECT   17    9   10   45                                                  
CONECT   18   11   19   41                                                  
CONECT   19   12   18   46                                                  
CONECT   20    9   32   47                                                  
CONECT   21   12   33   48                                                  
CONECT   22    1   35   49                                                  
CONECT   23    2   35   50                                                  
CONECT   24    3   36   51                                                  
CONECT   25    4   36   52                                                  
CONECT   26    5   37   53                                                  
CONECT   27    6   37   54                                                  
CONECT   28    7   38   55                                                  
CONECT   29    8   38   56                                                  
CONECT   30   10   32   63                                                  
CONECT   31   11   39   64                                                  
CONECT   32   20   30   34                                                  
CONECT   33   21   34   41                                                  
CONECT   34   32   33   42                                                  
CONECT   35   22   23   57                                                  
CONECT   36   24   25   58                                                  
CONECT   37   26   27   59                                                  
CONECT   38   28   29   60                                                  
CONECT   39   13   31   65                                                  
CONECT   40   14   42   63                                                  
CONECT   41   18   33   65                                                  
CONECT   42   34   40   66                                                  
CONECT   43   15   61   64                                                  
CONECT   44   16   62   66                                                  
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   43                                                            
CONECT   62   44                                                            
CONECT   63   30   40                                                       
CONECT   64   31   43                                                       
CONECT   65   39   41                                                       
CONECT   66   42   44                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

COMPND    HMDB0037649
HETATM    1  O1  UNL     1       5.787  -1.381  -1.479  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.757  -0.297  -0.837  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.478   0.235  -0.633  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.317  -0.409  -1.119  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.610   0.525  -2.071  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.201   0.146  -2.282  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.589   0.468  -3.468  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.245   1.151  -4.473  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.746   0.105  -3.694  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.469  -0.575  -2.747  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.783  -0.957  -2.917  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.864  -0.905  -1.545  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.541  -1.630  -0.486  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.645  -3.106  -0.691  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.180  -3.783  -1.773  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.549  -3.097  -2.795  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.353  -5.162  -1.818  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.982  -5.826  -0.789  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.150  -7.202  -0.845  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.460  -5.147   0.319  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.281  -3.794   0.346  1.00  0.00           C  
HETATM   22  O7  UNL     1      -2.716  -2.996   1.410  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.243  -1.717   1.253  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.737  -1.823   1.408  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.449  -0.913   2.155  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.811  -1.013   2.296  1.00  0.00           C  
HETATM   27  O8  UNL     1      -7.506  -0.066   3.065  1.00  0.00           O  
HETATM   28  C20 UNL     1      -7.478  -2.055   1.672  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.863  -2.152   1.819  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.804  -2.989   0.916  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.482  -4.047   0.283  1.00  0.00           O  
HETATM   32  C22 UNL     1      -5.437  -2.845   0.804  1.00  0.00           C  
HETATM   33  C23 UNL     1      -2.910  -1.140  -0.143  1.00  0.00           C  
HETATM   34  O11 UNL     1      -2.860   0.256   0.070  1.00  0.00           O  
HETATM   35  C24 UNL     1      -3.820   1.123  -0.441  1.00  0.00           C  
HETATM   36  O12 UNL     1      -4.750   0.568  -1.116  1.00  0.00           O  
HETATM   37  C25 UNL     1      -3.801   2.554  -0.242  1.00  0.00           C  
HETATM   38  C26 UNL     1      -4.821   3.316  -0.796  1.00  0.00           C  
HETATM   39  C27 UNL     1      -4.864   4.675  -0.645  1.00  0.00           C  
HETATM   40  O13 UNL     1      -5.877   5.437  -1.194  1.00  0.00           O  
HETATM   41  C28 UNL     1      -3.879   5.349   0.077  1.00  0.00           C  
HETATM   42  O14 UNL     1      -3.954   6.728   0.211  1.00  0.00           O  
HETATM   43  C29 UNL     1      -2.857   4.626   0.637  1.00  0.00           C  
HETATM   44  O15 UNL     1      -1.850   5.243   1.364  1.00  0.00           O  
HETATM   45  C30 UNL     1      -2.854   3.249   0.457  1.00  0.00           C  
HETATM   46  C31 UNL     1       0.460  -0.535  -1.342  1.00  0.00           C  
HETATM   47  O16 UNL     1       1.109  -0.842  -0.159  1.00  0.00           O  
HETATM   48  C32 UNL     1       2.482  -0.787   0.077  1.00  0.00           C  
HETATM   49  C33 UNL     1       2.829   0.068   1.262  1.00  0.00           C  
HETATM   50  C34 UNL     1       2.255   1.296   1.435  1.00  0.00           C  
HETATM   51  C35 UNL     1       2.534   2.127   2.501  1.00  0.00           C  
HETATM   52  O17 UNL     1       1.938   3.360   2.645  1.00  0.00           O  
HETATM   53  C36 UNL     1       3.453   1.681   3.448  1.00  0.00           C  
HETATM   54  O18 UNL     1       3.792   2.459   4.557  1.00  0.00           O  
HETATM   55  C37 UNL     1       4.037   0.444   3.282  1.00  0.00           C  
HETATM   56  O19 UNL     1       4.973  -0.076   4.195  1.00  0.00           O  
HETATM   57  C38 UNL     1       3.737  -0.373   2.199  1.00  0.00           C  
HETATM   58  C39 UNL     1       6.958   0.351  -0.344  1.00  0.00           C  
HETATM   59  C40 UNL     1       8.182  -0.232  -0.574  1.00  0.00           C  
HETATM   60  C41 UNL     1       9.362   0.355  -0.120  1.00  0.00           C  
HETATM   61  O20 UNL     1      10.580  -0.281  -0.382  1.00  0.00           O  
HETATM   62  C42 UNL     1       9.292   1.545   0.572  1.00  0.00           C  
HETATM   63  O21 UNL     1      10.494   2.108   1.014  1.00  0.00           O  
HETATM   64  C43 UNL     1       8.070   2.155   0.818  1.00  0.00           C  
HETATM   65  O22 UNL     1       8.055   3.334   1.509  1.00  0.00           O  
HETATM   66  C44 UNL     1       6.916   1.534   0.346  1.00  0.00           C  
HETATM   67  H1  UNL     1       3.651  -1.331  -1.649  1.00  0.00           H  
HETATM   68  H2  UNL     1       3.184   0.483  -3.019  1.00  0.00           H  
HETATM   69  H3  UNL     1       2.635   1.574  -1.713  1.00  0.00           H  
HETATM   70  H4  UNL     1       2.192   1.478  -4.459  1.00  0.00           H  
HETATM   71  H5  UNL     1      -1.215   0.368  -4.642  1.00  0.00           H  
HETATM   72  H6  UNL     1      -3.310  -0.753  -3.777  1.00  0.00           H  
HETATM   73  H7  UNL     1      -0.940  -1.522   0.454  1.00  0.00           H  
HETATM   74  H8  UNL     1      -0.209  -3.606  -3.591  1.00  0.00           H  
HETATM   75  H9  UNL     1      -0.975  -5.678  -2.689  1.00  0.00           H  
HETATM   76  H10 UNL     1      -2.975  -7.645  -1.261  1.00  0.00           H  
HETATM   77  H11 UNL     1      -2.956  -5.655   1.137  1.00  0.00           H  
HETATM   78  H12 UNL     1      -2.860  -1.059   2.050  1.00  0.00           H  
HETATM   79  H13 UNL     1      -4.923  -0.101   2.639  1.00  0.00           H  
HETATM   80  H14 UNL     1      -8.517  -0.166   3.151  1.00  0.00           H  
HETATM   81  H15 UNL     1      -9.372  -2.907   1.372  1.00  0.00           H  
HETATM   82  H16 UNL     1      -6.928  -4.691  -0.251  1.00  0.00           H  
HETATM   83  H17 UNL     1      -4.936  -3.599   0.200  1.00  0.00           H  
HETATM   84  H18 UNL     1      -3.732  -1.489  -0.763  1.00  0.00           H  
HETATM   85  H19 UNL     1      -5.610   2.807  -1.370  1.00  0.00           H  
HETATM   86  H20 UNL     1      -6.634   5.012  -1.735  1.00  0.00           H  
HETATM   87  H21 UNL     1      -3.316   7.319   0.698  1.00  0.00           H  
HETATM   88  H22 UNL     1      -1.858   6.236   1.491  1.00  0.00           H  
HETATM   89  H23 UNL     1      -2.044   2.688   0.903  1.00  0.00           H  
HETATM   90  H24 UNL     1       2.788  -1.826   0.364  1.00  0.00           H  
HETATM   91  H25 UNL     1       1.543   1.612   0.678  1.00  0.00           H  
HETATM   92  H26 UNL     1       1.276   3.660   1.944  1.00  0.00           H  
HETATM   93  H27 UNL     1       3.367   3.357   4.677  1.00  0.00           H  
HETATM   94  H28 UNL     1       5.215   0.484   4.993  1.00  0.00           H  
HETATM   95  H29 UNL     1       4.197  -1.343   2.072  1.00  0.00           H  
HETATM   96  H30 UNL     1       8.207  -1.164  -1.119  1.00  0.00           H  
HETATM   97  H31 UNL     1      11.422   0.169  -0.039  1.00  0.00           H  
HETATM   98  H32 UNL     1      10.511   2.979   1.527  1.00  0.00           H  
HETATM   99  H33 UNL     1       7.272   3.888   1.761  1.00  0.00           H  
HETATM  100  H34 UNL     1       5.980   2.003   0.535  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   58
CONECT    3    4
CONECT    4    5   48   67
CONECT    5    6   68   69
CONECT    6    7    7   46
CONECT    7    8    9
CONECT    8   70
CONECT    9   10   10   71
CONECT   10   11   12
CONECT   11   72
CONECT   12   13   46   46
CONECT   13   14   33   73
CONECT   14   15   15   21
CONECT   15   16   17
CONECT   16   74
CONECT   17   18   18   75
CONECT   18   19   20
CONECT   19   76
CONECT   20   21   21   77
CONECT   21   22
CONECT   22   23
CONECT   23   24   33   78
CONECT   24   25   25   32
CONECT   25   26   79
CONECT   26   27   28   28
CONECT   27   80
CONECT   28   29   30
CONECT   29   81
CONECT   30   31   32   32
CONECT   31   82
CONECT   32   83
CONECT   33   34   84
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   45
CONECT   38   39   85
CONECT   39   40   41   41
CONECT   40   86
CONECT   41   42   43
CONECT   42   87
CONECT   43   44   45   45
CONECT   44   88
CONECT   45   89
CONECT   46   47
CONECT   47   48
CONECT   48   49   90
CONECT   49   50   50   57
CONECT   50   51   91
CONECT   51   52   53   53
CONECT   52   92
CONECT   53   54   55
CONECT   54   93
CONECT   55   56   57   57
CONECT   56   94
CONECT   57   95
CONECT   58   59   59   66
CONECT   59   60   96
CONECT   60   61   62   62
CONECT   61   97
CONECT   62   63   64
CONECT   63   98
CONECT   64   65   66   66
CONECT   65   99
CONECT   66  100
END

HMDB0037649
     RDKit          3D
3,3'-Digalloylprodelphinidin B2
100107  0  0  0  0  0  0  0  0999 V2000
    5.7871   -1.3805   -1.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571   -0.2975   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    0.2352   -0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.4085   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.5255   -2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    0.1459   -2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    0.4679   -3.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    1.1508   -4.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    0.1046   -3.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.5745   -2.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -0.9570   -2.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -0.9054   -1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -1.6297   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -3.1059   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -3.7828   -1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -3.0968   -2.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -5.1622   -1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -5.8256   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -7.2016   -0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -5.1470    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -3.7944    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -2.9959    1.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -1.7171    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372   -1.8234    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493   -0.9127    2.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115   -1.0134    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -0.0659    3.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4782   -2.0555    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8631   -2.1524    1.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8042   -2.9892    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4818   -4.0467    0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4368   -2.8451    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097   -1.1405   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    0.2558    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    1.1233   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498    0.5682   -1.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    2.5539   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    3.3156   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643    4.6754   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766    5.4367   -1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    5.3485    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544    6.7280    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    4.6265    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    5.2426    1.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    3.2494    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604   -0.5353   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -0.8417   -0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -0.7873    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    0.0682    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    1.2963    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    2.1267    2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    3.3602    2.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    1.6811    3.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    2.4593    4.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.4438    3.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726   -0.0756    4.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.3727    2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9575    0.3513   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825   -0.2321   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.3550   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797   -0.2814   -0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2925    1.5448    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4938    2.1076    1.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0699    2.1546    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551    3.3342    1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    1.5336    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -1.3312   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    0.4830   -3.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    1.5740   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    1.4780   -4.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.3682   -4.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -0.7530   -3.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -1.5215    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -3.6057   -3.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -5.6782   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -7.6449   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565   -5.6548    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.0593    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227   -0.1008    2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5169   -0.1661    3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3717   -2.9068    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9278   -4.6908   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355   -3.5993    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.4887   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096    2.8073   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6342    5.0118   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    7.3192    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    6.2362    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    2.6879    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -1.8265    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    1.6125    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    3.6600    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    3.3572    4.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155    0.4844    4.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -1.3435    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2069   -1.1641   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4218    0.1689   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    2.9786    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    3.8880    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800    2.0029    0.5352 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
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 66100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate	HMDB
Rhodisin	HMDB
8-[5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator
Prodelphinidin b2 3,3'-digallic acid	Generator

Chemical Formula

C₄₄H₃₄O₂₂

Average Molecular Weight

914.7276

Monoisotopic Molecular Weight

914.154172772

IUPAC Name

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

Traditional Name

CAS Registry Number

86588-89-8

SMILES

OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C2=C1OC(C(C2)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C44H34O22/c45-17-9-20(47)32-30(10-17)63-40(14-3-24(51)36(58)25(52)4-14)42(66-44(62)16-7-28(55)38(60)29(56)8-16)34(32)33-21(48)12-19(46)18-11-31(64-43(61)15-5-26(53)37(59)27(54)6-15)39(65-41(18)33)13-1-22(49)35(57)23(50)2-13/h1-10,12,31,34,39-40,42,45-60H,11H2

InChI Key

OBAZBWUNTJYECH-UHFFFAOYSA-N

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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037649)
Cell membrane (HMDB: HMDB0037649)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037649)

Source

Exogenous

Exogenous (HMDB: HMDB0037649)

Food

Food (HMDB: HMDB0037649)

Tea

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037649)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037649)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	3.62	ALOGPS
logP	5.68	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	394.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	222 m³·mol⁻¹	ChemAxon
Polarizability	85.98 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]+	276.574	30932474
DeepCCS	[M-H]-	274.85	30932474
DeepCCS	[M-2H]-	308.884	30932474
DeepCCS	[M+Na]+	282.903	30932474
AllCCS	[M+H]+	283.3	32859911
AllCCS	[M+H-H2O]+	283.4	32859911
AllCCS	[M+NH4]+	283.2	32859911
AllCCS	[M+Na]+	283.1	32859911
AllCCS	[M-H]-	279.7	32859911
AllCCS	[M+Na-2H]-	283.9	32859911
AllCCS	[M+HCOO]-	288.6	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.	3.81 minutes	32390414
Predicted by Siyang on May 30, 2022	14.4166 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.08 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	140.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1681.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	117.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	101.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	79.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	143.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1009.0 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	554.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1174.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	857.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	394.3 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	1747.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	280.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	403.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	573.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	618.9 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	851.7 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 10V, Positive-QTOF	splash10-0002-0300090413-2212333ef0741d44ae80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 20V, Positive-QTOF	splash10-0zi3-0860792210-c2e728dad2420450fc7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 40V, Positive-QTOF	splash10-0zfr-0890210010-e8e4fe4da1e271952695	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 10V, Negative-QTOF	splash10-03di-0300000419-0cec9a519df9b3a9f37f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 20V, Negative-QTOF	splash10-016r-0904110731-98e247d05952e6c7a378	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 40V, Negative-QTOF	splash10-016r-0901000200-d6d3a73350debbbab7a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 10V, Negative-QTOF	splash10-03di-0000000109-fd02fd29e76c20654988	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 20V, Negative-QTOF	splash10-03dv-0300010973-4501981fad5a6693c4ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 40V, Negative-QTOF	splash10-004i-0901300170-217cc8bfa235cfea1751	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 10V, Positive-QTOF	splash10-00ks-0000004911-b9bb2485c9f0e908a5e5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 20V, Positive-QTOF	splash10-0aor-0731900475-a6de84e6ee664f7a5b6e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 40V, Positive-QTOF	splash10-0pvl-0420030391-cf419cf1c773715cab01	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

FDB016765

KNApSAcK ID

C00009239

Chemspider ID

35014447

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13270041

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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

3,3'-Digalloylprodelphinidin B2 → 3'-Galloylprodelphinidin B2	details

Showing metabocard for 3,3'-Digalloylprodelphinidin B2 (HMDB0037649)

MOL for HMDB0037649 (3,3'-Digalloylprodelphinidin B2)

3D MOL for HMDB0037649 (3,3'-Digalloylprodelphinidin B2)

3D SDF for HMDB0037649 (3,3'-Digalloylprodelphinidin B2)

3D-SDF for HMDB0037649 (3,3'-Digalloylprodelphinidin B2)

PDB for HMDB0037649 (3,3'-Digalloylprodelphinidin B2)

3D PDB for HMDB0037649 (3,3'-Digalloylprodelphinidin B2)

SMILES for HMDB0037649 (3,3'-Digalloylprodelphinidin B2)

INCHI for HMDB0037649 (3,3'-Digalloylprodelphinidin B2)

Structure for HMDB0037649 (3,3'-Digalloylprodelphinidin B2)

3D Structure for HMDB0037649 (3,3'-Digalloylprodelphinidin B2)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes

Reactions