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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:40:53 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038373

Secondary Accession Numbers

HMDB38373

Metabolite Identification

Common Name

[Gallocatechin(4alpha->8)]2catechin

Description

[Gallocatechin(4alpha->8)]2catechin 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''. [Gallocatechin(4alpha->8)]2catechin has been detected, but not quantified in, a few different foods, such as barleys (Hordeum vulgare), breakfast cereal, and cereals and cereal products. This could make [gallocatechin(4alpha->8)]2catechin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [Gallocatechin(4alpha->8)]2catechin.

Structure

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


  Mrv0541 05061310242D          

 65 73  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 13  1  1  0  0  0  0
 13  3  2  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  2  1  0  0  0  0
 19 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20  3  1  0  0  0  0
 20 18  2  0  0  0  0
 21  8  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  2  0  0  0  0
 24 12  1  0  0  0  0
 25  4  1  0  0  0  0
 26  5  2  0  0  0  0
 27  6  1  0  0  0  0
 28  7  2  0  0  0  0
 29 10  1  0  0  0  0
 30  9  2  0  0  0  0
 31 21  2  0  0  0  0
 31 30  1  0  0  0  0
 32 22  2  0  0  0  0
 33 23  1  0  0  0  0
 34 24  2  0  0  0  0
 35 31  1  0  0  0  0
 35 33  1  0  0  0  0
 36 32  1  0  0  0  0
 36 34  1  0  0  0  0
 37 25  2  0  0  0  0
 37 26  1  0  0  0  0
 38 27  2  0  0  0  0
 38 28  1  0  0  0  0
 39 35  1  0  0  0  0
 40 36  1  0  0  0  0
 41 13  1  0  0  0  0
 41 29  1  0  0  0  0
 42 14  1  0  0  0  0
 42 39  1  0  0  0  0
 43 15  1  0  0  0  0
 43 40  1  0  0  0  0
 44 17  2  0  0  0  0
 44 32  1  0  0  0  0
 45 33  2  0  0  0  0
 45 34  1  0  0  0  0
 46 16  1  0  0  0  0
 47 18  1  0  0  0  0
 48 19  1  0  0  0  0
 49 20  1  0  0  0  0
 50 21  1  0  0  0  0
 51 22  1  0  0  0  0
 52 23  1  0  0  0  0
 53 24  1  0  0  0  0
 54 25  1  0  0  0  0
 55 26  1  0  0  0  0
 56 27  1  0  0  0  0
 57 28  1  0  0  0  0
 58 29  1  0  0  0  0
 59 37  1  0  0  0  0
 60 38  1  0  0  0  0
 61 39  1  0  0  0  0
 62 40  1  0  0  0  0
 63 30  1  0  0  0  0
 63 42  1  0  0  0  0
 64 41  1  0  0  0  0
 64 44  1  0  0  0  0
 65 43  1  0  0  0  0
 65 45  1  0  0  0  0
M  END

HMDB0038373
     RDKit          3D
[Gallocatechin(4alpha->8)]2catechin
103111  0  0  0  0  0  0  0  0999 V2000
   -3.6548    4.9176   -2.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    3.6224   -2.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    3.3703   -2.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    2.0804   -2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    1.8226   -1.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    1.0355   -2.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    1.2837   -2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153    2.5671   -2.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798    0.1587   -3.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -1.0320   -2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448   -0.9820   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374    0.1365   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4645    0.1780    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6182    1.3357    1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2869   -0.9003    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3234   -0.8805    1.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0995   -2.0397   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9394   -3.1210   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657   -2.0616   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -1.1636   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -2.5337   -1.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -0.3862   -2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892   -0.5721   -2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -0.5636   -3.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -0.4231   -4.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -0.6886   -2.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -0.8277   -1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -0.9572   -1.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -0.8362   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945   -0.7142   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -0.7317    0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -1.1365    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -1.9615    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -3.0521    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846   -3.8218    2.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -4.9116    1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -3.5203    3.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133   -4.2728    4.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.4186    4.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -2.1086    5.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -1.6498    3.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849   -1.8936    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -2.4370    2.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -0.9241    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -1.1557    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -2.4100    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -3.5629    0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -2.5684    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578   -1.4526    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162   -1.6663    1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411   -0.1841    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701   -0.0672    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    1.2392    1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    2.3835    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    3.1238    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    2.5203   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    3.2809   -2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035    4.6557   -1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    5.3775   -3.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646    5.2620   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    6.6615   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    4.5028    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    2.0508    2.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437    3.2036    2.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    0.9922    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    5.3196   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    4.2220   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    2.6134   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545    2.7069   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -1.9216   -3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    1.0283   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3282    1.4298    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9053   -1.6969    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7759   -3.9468   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886   -2.9897   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.8786   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -3.0721   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -0.7379   -3.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -0.4115   -5.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -0.6826   -3.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -0.9430   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -0.2102    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -3.3129    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -5.5372    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787   -5.0830    3.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -2.6401    6.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -0.7900    4.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -2.7482    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -3.4227    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310242D          

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M  END
> <DATABASE_ID>
HMDB0038373

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(14-4-25(54)37(59)26(55)5-14)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)13-1-2-18(47)20(49)3-13/h1-9,11-12,29,35-36,39-43,46-62H,10H2

> <INCHI_KEY>
RJFFPCHJOFXZQD-UHFFFAOYSA-N

> <FORMULA>
C45H38O20

> <MOLECULAR_WEIGHT>
898.7712

> <EXACT_MASS>
898.195643656

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
85.16744920981586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.8292523686666664

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.939212237793026

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.445115272930868

> <JCHEM_PKA_STRONGEST_BASIC>
-5.214622450767423

> <JCHEM_POLAR_SURFACE_AREA>
371.6000000000001

> <JCHEM_REFRACTIVITY>
222.97810000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038373
     RDKit          3D
[Gallocatechin(4alpha->8)]2catechin
103111  0  0  0  0  0  0  0  0999 V2000
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    5.4954    2.0508    2.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437    3.2036    2.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    0.9922    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0545    2.7069   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7787   -5.0830    3.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -2.6401    6.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -0.7900    4.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -2.7482    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -3.4227    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    0.1065    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9495    1.4431   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6785    3.7734    3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    1.4219    0.6952 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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.199   1.379   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.239  -2.016   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.240   5.866   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1   18                                                       
CONECT    3   13   20                                                       
CONECT    4   14   25                                                       
CONECT    5   14   26                                                       
CONECT    6   15   27                                                       
CONECT    7   15   28                                                       
CONECT    8   16   21                                                       
CONECT    9   16   30                                                       
CONECT   10   17   29                                                       
CONECT   11   19   22                                                       
CONECT   12   23   24                                                       
CONECT   13    1    3   41                                                  
CONECT   14    4    5   42                                                  
CONECT   15    6    7   43                                                  
CONECT   16    8    9   46                                                  
CONECT   17   10   19   44                                                  
CONECT   18    2   20   47                                                  
CONECT   19   11   17   48                                                  
CONECT   20    3   18   49                                                  
CONECT   21    8   31   50                                                  
CONECT   22   11   32   51                                                  
CONECT   23   12   33   52                                                  
CONECT   24   12   34   53                                                  
CONECT   25    4   37   54                                                  
CONECT   26    5   37   55                                                  
CONECT   27    6   38   56                                                  
CONECT   28    7   38   57                                                  
CONECT   29   10   41   58                                                  
CONECT   30    9   31   63                                                  
CONECT   31   21   30   35                                                  
CONECT   32   22   36   44                                                  
CONECT   33   23   35   45                                                  
CONECT   34   24   36   45                                                  
CONECT   35   31   33   39                                                  
CONECT   36   32   34   40                                                  
CONECT   37   25   26   59                                                  
CONECT   38   27   28   60                                                  
CONECT   39   35   42   61                                                  
CONECT   40   36   43   62                                                  
CONECT   41   13   29   64                                                  
CONECT   42   14   39   63                                                  
CONECT   43   15   40   65                                                  
CONECT   44   17   32   64                                                  
CONECT   45   33   34   65                                                  
CONECT   46   16                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   40                                                            
CONECT   63   30   42                                                       
CONECT   64   41   44                                                       
CONECT   65   43   45                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END

COMPND    HMDB0038373
HETATM    1  O1  UNL     1      -3.655   4.918  -2.816  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.170   3.622  -2.721  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.863   3.370  -2.365  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.353   2.080  -2.263  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.053   1.823  -1.909  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.203   1.036  -2.531  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.511   1.284  -2.888  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.015   2.567  -2.989  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.280   0.159  -3.137  1.00  0.00           O  
HETATM   10  C7  UNL     1      -4.168  -1.032  -2.383  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.245  -0.982  -1.376  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.437   0.136  -0.606  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.464   0.178   0.347  1.00  0.00           C  
HETATM   14  O4  UNL     1      -6.618   1.336   1.101  1.00  0.00           O  
HETATM   15  C11 UNL     1      -7.287  -0.900   0.519  1.00  0.00           C  
HETATM   16  O5  UNL     1      -8.323  -0.880   1.469  1.00  0.00           O  
HETATM   17  C12 UNL     1      -7.100  -2.040  -0.256  1.00  0.00           C  
HETATM   18  O6  UNL     1      -7.939  -3.121  -0.069  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.066  -2.062  -1.205  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.797  -1.164  -1.700  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.463  -2.534  -1.840  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.808  -0.386  -2.466  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.389  -0.572  -2.138  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.543  -0.564  -3.159  1.00  0.00           C  
HETATM   25  O8  UNL     1       0.105  -0.423  -4.486  1.00  0.00           O  
HETATM   26  C18 UNL     1       1.892  -0.689  -2.926  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.346  -0.828  -1.624  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.734  -0.957  -1.374  1.00  0.00           O  
HETATM   29  C20 UNL     1       1.434  -0.836  -0.612  1.00  0.00           C  
HETATM   30  C21 UNL     1       0.095  -0.714  -0.848  1.00  0.00           C  
HETATM   31  O10 UNL     1      -0.842  -0.732   0.220  1.00  0.00           O  
HETATM   32  C22 UNL     1      -0.461  -1.137   1.520  1.00  0.00           C  
HETATM   33  C23 UNL     1      -1.456  -1.961   2.221  1.00  0.00           C  
HETATM   34  C24 UNL     1      -2.035  -3.052   1.635  1.00  0.00           C  
HETATM   35  C25 UNL     1      -2.985  -3.822   2.323  1.00  0.00           C  
HETATM   36  O11 UNL     1      -3.535  -4.912   1.680  1.00  0.00           O  
HETATM   37  C26 UNL     1      -3.371  -3.520   3.597  1.00  0.00           C  
HETATM   38  O12 UNL     1      -4.313  -4.273   4.298  1.00  0.00           O  
HETATM   39  C27 UNL     1      -2.787  -2.419   4.187  1.00  0.00           C  
HETATM   40  O13 UNL     1      -3.180  -2.109   5.485  1.00  0.00           O  
HETATM   41  C28 UNL     1      -1.840  -1.650   3.506  1.00  0.00           C  
HETATM   42  C29 UNL     1       0.885  -1.894   1.419  1.00  0.00           C  
HETATM   43  O14 UNL     1       1.209  -2.437   2.619  1.00  0.00           O  
HETATM   44  C30 UNL     1       1.832  -0.924   0.818  1.00  0.00           C  
HETATM   45  C31 UNL     1       3.244  -1.156   1.005  1.00  0.00           C  
HETATM   46  C32 UNL     1       3.770  -2.410   0.952  1.00  0.00           C  
HETATM   47  O15 UNL     1       2.990  -3.563   0.730  1.00  0.00           O  
HETATM   48  C33 UNL     1       5.123  -2.568   1.122  1.00  0.00           C  
HETATM   49  C34 UNL     1       5.958  -1.453   1.347  1.00  0.00           C  
HETATM   50  O16 UNL     1       7.316  -1.666   1.510  1.00  0.00           O  
HETATM   51  C35 UNL     1       5.441  -0.184   1.403  1.00  0.00           C  
HETATM   52  C36 UNL     1       4.070  -0.067   1.226  1.00  0.00           C  
HETATM   53  O17 UNL     1       3.548   1.239   1.282  1.00  0.00           O  
HETATM   54  C37 UNL     1       4.272   2.384   1.572  1.00  0.00           C  
HETATM   55  C38 UNL     1       4.534   3.124   0.301  1.00  0.00           C  
HETATM   56  C39 UNL     1       4.869   2.520  -0.874  1.00  0.00           C  
HETATM   57  C40 UNL     1       5.106   3.281  -2.024  1.00  0.00           C  
HETATM   58  C41 UNL     1       5.004   4.656  -1.983  1.00  0.00           C  
HETATM   59  O18 UNL     1       5.245   5.378  -3.138  1.00  0.00           O  
HETATM   60  C42 UNL     1       4.665   5.262  -0.792  1.00  0.00           C  
HETATM   61  O19 UNL     1       4.570   6.661  -0.789  1.00  0.00           O  
HETATM   62  C43 UNL     1       4.433   4.503   0.338  1.00  0.00           C  
HETATM   63  C44 UNL     1       5.495   2.051   2.350  1.00  0.00           C  
HETATM   64  O20 UNL     1       6.244   3.204   2.591  1.00  0.00           O  
HETATM   65  C45 UNL     1       6.297   0.992   1.642  1.00  0.00           C  
HETATM   66  H1  UNL     1      -4.057   5.320  -1.981  1.00  0.00           H  
HETATM   67  H2  UNL     1      -1.200   4.222  -2.155  1.00  0.00           H  
HETATM   68  H3  UNL     1       0.550   2.613  -1.718  1.00  0.00           H  
HETATM   69  H4  UNL     1      -5.054   2.707  -3.274  1.00  0.00           H  
HETATM   70  H5  UNL     1      -4.342  -1.922  -3.048  1.00  0.00           H  
HETATM   71  H6  UNL     1      -4.824   1.028  -0.684  1.00  0.00           H  
HETATM   72  H7  UNL     1      -7.328   1.430   1.797  1.00  0.00           H  
HETATM   73  H8  UNL     1      -8.905  -1.697   1.563  1.00  0.00           H  
HETATM   74  H9  UNL     1      -7.776  -3.947  -0.658  1.00  0.00           H  
HETATM   75  H10 UNL     1      -5.989  -2.990  -1.766  1.00  0.00           H  
HETATM   76  H11 UNL     1      -2.966  -0.879  -0.665  1.00  0.00           H  
HETATM   77  H12 UNL     1      -3.301  -3.072  -1.769  1.00  0.00           H  
HETATM   78  H13 UNL     1      -1.930  -0.738  -3.545  1.00  0.00           H  
HETATM   79  H14 UNL     1       0.757  -0.411  -5.258  1.00  0.00           H  
HETATM   80  H15 UNL     1       2.628  -0.683  -3.727  1.00  0.00           H  
HETATM   81  H16 UNL     1       4.347  -0.943  -2.160  1.00  0.00           H  
HETATM   82  H17 UNL     1      -0.210  -0.210   2.081  1.00  0.00           H  
HETATM   83  H18 UNL     1      -1.741  -3.313   0.636  1.00  0.00           H  
HETATM   84  H19 UNL     1      -4.218  -5.537   2.058  1.00  0.00           H  
HETATM   85  H20 UNL     1      -4.779  -5.083   3.941  1.00  0.00           H  
HETATM   86  H21 UNL     1      -3.854  -2.640   6.000  1.00  0.00           H  
HETATM   87  H22 UNL     1      -1.425  -0.790   4.049  1.00  0.00           H  
HETATM   88  H23 UNL     1       0.658  -2.748   0.714  1.00  0.00           H  
HETATM   89  H24 UNL     1       1.058  -3.423   2.682  1.00  0.00           H  
HETATM   90  H25 UNL     1       1.588   0.106   1.228  1.00  0.00           H  
HETATM   91  H26 UNL     1       3.368  -4.482   0.697  1.00  0.00           H  
HETATM   92  H27 UNL     1       5.557  -3.559   1.085  1.00  0.00           H  
HETATM   93  H28 UNL     1       7.925  -0.893   1.660  1.00  0.00           H  
HETATM   94  H29 UNL     1       3.576   3.020   2.223  1.00  0.00           H  
HETATM   95  H30 UNL     1       4.949   1.443  -0.927  1.00  0.00           H  
HETATM   96  H31 UNL     1       5.368   2.771  -2.933  1.00  0.00           H  
HETATM   97  H32 UNL     1       5.164   6.392  -3.085  1.00  0.00           H  
HETATM   98  H33 UNL     1       4.327   7.111   0.070  1.00  0.00           H  
HETATM   99  H34 UNL     1       4.166   5.004   1.271  1.00  0.00           H  
HETATM  100  H35 UNL     1       5.136   1.642   3.341  1.00  0.00           H  
HETATM  101  H36 UNL     1       5.678   3.773   3.196  1.00  0.00           H  
HETATM  102  H37 UNL     1       6.679   1.422   0.695  1.00  0.00           H  
HETATM  103  H38 UNL     1       7.165   0.781   2.317  1.00  0.00           H  
CONECT    1    2   66
CONECT    2    3    3    8
CONECT    3    4   67
CONECT    4    5    6    6
CONECT    5   68
CONECT    6    7   22
CONECT    7    8    8    9
CONECT    8   69
CONECT    9   10
CONECT   10   11   20   70
CONECT   11   12   12   19
CONECT   12   13   71
CONECT   13   14   15   15
CONECT   14   72
CONECT   15   16   17
CONECT   16   73
CONECT   17   18   19   19
CONECT   18   74
CONECT   19   75
CONECT   20   21   22   76
CONECT   21   77
CONECT   22   23   78
CONECT   23   24   24   30
CONECT   24   25   26
CONECT   25   79
CONECT   26   27   27   80
CONECT   27   28   29
CONECT   28   81
CONECT   29   30   30   44
CONECT   30   31
CONECT   31   32
CONECT   32   33   42   82
CONECT   33   34   34   41
CONECT   34   35   83
CONECT   35   36   37   37
CONECT   36   84
CONECT   37   38   39
CONECT   38   85
CONECT   39   40   41   41
CONECT   40   86
CONECT   41   87
CONECT   42   43   44   88
CONECT   43   89
CONECT   44   45   90
CONECT   45   46   46   52
CONECT   46   47   48
CONECT   47   91
CONECT   48   49   49   92
CONECT   49   50   51
CONECT   50   93
CONECT   51   52   52   65
CONECT   52   53
CONECT   53   54
CONECT   54   55   63   94
CONECT   55   56   56   62
CONECT   56   57   95
CONECT   57   58   58   96
CONECT   58   59   60
CONECT   59   97
CONECT   60   61   62   62
CONECT   61   98
CONECT   62   99
CONECT   63   64   65  100
CONECT   64  101
CONECT   65  102  103
END

HMDB0038373
     RDKit          3D
[Gallocatechin(4alpha->8)]2catechin
103111  0  0  0  0  0  0  0  0999 V2000
   -3.6548    4.9176   -2.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    3.6224   -2.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    3.3703   -2.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    2.0804   -2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    1.8226   -1.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    1.0355   -2.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    1.2837   -2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153    2.5671   -2.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798    0.1587   -3.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -1.0320   -2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448   -0.9820   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374    0.1365   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4645    0.1780    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6182    1.3357    1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2869   -0.9003    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3234   -0.8805    1.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0995   -2.0397   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9394   -3.1210   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657   -2.0616   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -1.1636   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -2.5337   -1.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -0.3862   -2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892   -0.5721   -2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -0.5636   -3.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -0.4231   -4.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -0.6886   -2.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -0.8277   -1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -0.9572   -1.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -0.8362   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945   -0.7142   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -0.7317    0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -1.1365    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -1.9615    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -3.0521    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846   -3.8218    2.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -4.9116    1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -3.5203    3.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133   -4.2728    4.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.4186    4.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -2.1086    5.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -1.6498    3.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849   -1.8936    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -2.4370    2.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -0.9241    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -1.1557    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -2.4100    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -3.5629    0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -2.5684    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578   -1.4526    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162   -1.6663    1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411   -0.1841    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701   -0.0672    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    1.2392    1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    2.3835    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    3.1238    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    2.5203   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    3.2809   -2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035    4.6557   -1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    5.3775   -3.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646    5.2620   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    6.6615   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    4.5028    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    2.0508    2.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437    3.2036    2.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    0.9922    1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    5.3196   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    4.2220   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    2.6134   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545    2.7069   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -1.9216   -3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    1.0283   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3282    1.4298    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9053   -1.6969    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7759   -3.9468   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886   -2.9897   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.8786   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -3.0721   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -0.7379   -3.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -0.4115   -5.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -0.6826   -3.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -0.9430   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -0.2102    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -3.3129    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -5.5372    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787   -5.0830    3.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -2.6401    6.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -0.7900    4.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -2.7482    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -3.4227    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    0.1065    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -4.4817    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -3.5593    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -0.8925    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    3.0199    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    1.4431   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    2.7715   -2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    6.3924   -3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    7.1114    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    5.0038    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    1.6424    3.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785    3.7734    3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    1.4219    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649    0.7805    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[Gallocatechin(4a->8)]2catechin	Generator
[Gallocatechin(4α->8)]2catechin	Generator
[Gallocatechin(4a->8)]2-catechin	HMDB, Generator
[Gallocatechin-(4alpha->8)]2-catechin	HMDB
[Gallocatechin(4α->8)]2-catechin	Generator

Chemical Formula

C₄₅H₃₈O₂₀

Average Molecular Weight

898.7712

Monoisotopic Molecular Weight

898.195643656

IUPAC Name

4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

CAS Registry Number

79136-97-3

SMILES

OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

InChI Identifier

InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(14-4-25(54)37(59)26(55)5-14)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)13-1-2-18(47)20(49)3-13/h1-9,11-12,29,35-36,39-43,46-62H,10H2

InChI Key

RJFFPCHJOFXZQD-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

C-type proanthocyanidin
B-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Epigallocatechin
Catechin
Hydroxyflavonoid
Flavan-3-ol
3'-hydroxyflavonoid
3-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
1-benzopyran
Benzopyran
Chromane
Benzenetriol
Pyrogallol derivative
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Polyol
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038373)

Cellular substructure

Membrane (HMDB: HMDB0038373)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038373)

Source

Exogenous

Food

Food (HMDB: HMDB0038373)

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0038373)
Poaceae (HMDB: HMDB0038373)

Not Available

Nutrient (HMDB: HMDB0038373)

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	0.36 g/L	ALOGPS
logP	3.1	ALOGPS
logP	3.83	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.45	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	371.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	222.98 m³·mol⁻¹	ChemAxon
Polarizability	85.17 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	317.565	30932474
DeepCCS	[M+Na]+	291.585	30932474
AllCCS	[M+H]+	286.1	32859911
AllCCS	[M+H-H2O]+	286.1	32859911
AllCCS	[M+NH4]+	286.1	32859911
AllCCS	[M+Na]+	286.1	32859911
AllCCS	[M-H]-	285.5	32859911
AllCCS	[M+Na-2H]-	290.4	32859911
AllCCS	[M+HCOO]-	295.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[Gallocatechin(4alpha->8)]2catechin	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O	10414.0	Standard polar	33892256
[Gallocatechin(4alpha->8)]2catechin	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O	6044.1	Standard non polar	33892256
[Gallocatechin(4alpha->8)]2catechin	OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O	9382.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - [Gallocatechin(4alpha->8)]2catechin LC-ESI-QTOF , positive-QTOF	splash10-052b-0003389233-bc8867e7314487e37020	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Gallocatechin(4alpha->8)]2catechin 10V, Positive-QTOF	splash10-000t-0100000970-3843eab241d0865e909e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Gallocatechin(4alpha->8)]2catechin 20V, Positive-QTOF	splash10-0bt9-0200044910-588eb85c8b1b499c482d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Gallocatechin(4alpha->8)]2catechin 40V, Positive-QTOF	splash10-001m-0100090600-3669222e3f9d48b050fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Gallocatechin(4alpha->8)]2catechin 10V, Negative-QTOF	splash10-0002-0100000290-29a2d61fe0ed5cf24262	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Gallocatechin(4alpha->8)]2catechin 20V, Negative-QTOF	splash10-0udr-0931120210-d82bc08080e96ea43567	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Gallocatechin(4alpha->8)]2catechin 40V, Negative-QTOF	splash10-056r-0905200100-ba9ff47cc9ac75bfbf3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Gallocatechin(4alpha->8)]2catechin 10V, Negative-QTOF	splash10-0002-0000000090-00dc7917945518f64f41	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Gallocatechin(4alpha->8)]2catechin 20V, Negative-QTOF	splash10-00ba-0000000490-0f8b5ec783c17cdd0802	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Gallocatechin(4alpha->8)]2catechin 40V, Negative-QTOF	splash10-004r-0440000190-539ea1aa53f69c4a5bde	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Gallocatechin(4alpha->8)]2catechin 10V, Positive-QTOF	splash10-0002-0000000390-7ee205b1cc41025f1d9f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Gallocatechin(4alpha->8)]2catechin 20V, Positive-QTOF	splash10-002b-0100020690-d58b4512f8be50c01e99	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [Gallocatechin(4alpha->8)]2catechin 40V, Positive-QTOF	splash10-001i-0301000980-be1e130dc844189b1a75	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

FDB017716

KNApSAcK ID

C00009120

Chemspider ID

35014557

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14890508

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.. .

Showing metabocard for [Gallocatechin(4alpha->8)]2catechin (HMDB0038373)

MOL for HMDB0038373 ([Gallocatechin(4alpha->8)]2catechin)

3D MOL for HMDB0038373 ([Gallocatechin(4alpha->8)]2catechin)

3D SDF for HMDB0038373 ([Gallocatechin(4alpha->8)]2catechin)

3D-SDF for HMDB0038373 ([Gallocatechin(4alpha->8)]2catechin)

PDB for HMDB0038373 ([Gallocatechin(4alpha->8)]2catechin)

3D PDB for HMDB0038373 ([Gallocatechin(4alpha->8)]2catechin)

SMILES for HMDB0038373 ([Gallocatechin(4alpha->8)]2catechin)

INCHI for HMDB0038373 ([Gallocatechin(4alpha->8)]2catechin)

Structure for HMDB0038373 ([Gallocatechin(4alpha->8)]2catechin)

3D Structure for HMDB0038373 ([Gallocatechin(4alpha->8)]2catechin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra