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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:07:44 UTC

Update Date

2022-03-07 02:56:17 UTC

HMDB ID

HMDB0039624

Secondary Accession Numbers

HMDB39624

Metabolite Identification

Common Name

Assamicain C

Description

Assamicain C belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Assamicain C is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea and black tea. This could make assamicain C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Assamicain C.

Structure

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


  Mrv0541 05061311172D          

 66 72  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    3.3294    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
   -2.1434    4.5375    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
    5.7158    0.8250    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
    0.0000    2.4750    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
    2.8579    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
    5.6863    2.9170    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    1.2810    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
    4.9718    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
    3.5724    2.0625    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
    2.8579    2.4750    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    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
    5.3519    2.1376    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
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    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
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279    4.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153    4.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    5.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    1.5027    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  2  0  0  0  0
 22 10  2  0  0  0  0
 22 19  1  0  0  0  0
 23 13  2  0  0  0  0
 24  1  1  0  0  0  0
 25  2  2  0  0  0  0
 26  3  1  0  0  0  0
 27  4  2  0  0  0  0
 28  5  1  0  0  0  0
 29  6  2  0  0  0  0
 30  7  1  0  0  0  0
 31  8  2  0  0  0  0
 32 13  1  0  0  0  0
 32 20  2  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 14  1  0  0  0  0
 35 33  1  0  0  0  0
 36 23  1  0  0  0  0
 36 35  1  0  0  0  0
 37 20  1  0  0  0  0
 37 36  2  0  0  0  0
 38 24  2  0  0  0  0
 38 25  1  0  0  0  0
 39 26  2  0  0  0  0
 39 27  1  0  0  0  0
 40 28  2  0  0  0  0
 40 29  1  0  0  0  0
 41 30  2  0  0  0  0
 41 31  1  0  0  0  0
 42 15  1  0  0  0  0
 42 34  1  0  0  0  0
 43 16  1  0  0  0  0
 44 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 21  1  0  0  0  0
 47 22  1  0  0  0  0
 48 23  1  0  0  0  0
 49 24  1  0  0  0  0
 50 25  1  0  0  0  0
 51 26  1  0  0  0  0
 52 27  1  0  0  0  0
 53 28  1  0  0  0  0
 54 29  1  0  0  0  0
 55 30  1  0  0  0  0
 56 31  1  0  0  0  0
 57 37  1  0  0  0  0
 58 38  1  0  0  0  0
 59 39  1  0  0  0  0
 60 40  1  0  0  0  0
 61 41  1  0  0  0  0
 62 43  2  0  0  0  0
 63 44  2  0  0  0  0
 64 32  1  0  0  0  0
 64 42  1  0  0  0  0
 65 33  1  0  0  0  0
 65 43  1  0  0  0  0
 66 34  1  0  0  0  0
 66 44  1  0  0  0  0
M  END

HMDB0039624
     RDKit          3D
Assamicain C
102108  0  0  0  0  0  0  0  0999 V2000
    4.7328   -1.2450   -1.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034   -0.8030   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.1127    0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.5557   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.2253    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.6453   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    1.5806   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    1.9169   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    1.3626   -1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994    1.7579   -2.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    0.4399   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.2721    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -1.7424    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -2.4842   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -3.8274    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -4.5769   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -4.3981    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -5.7456    1.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -3.6674    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -4.2122    2.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -2.3560    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861   -0.1424   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786   -0.4534   -1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149   -1.8217   -2.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -2.2040   -2.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.2628   -3.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -3.4739   -3.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -4.4468   -3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538   -5.7376   -3.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052   -4.0943   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679   -2.8159   -1.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6009   -2.5219   -1.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    1.1225    0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931    1.3341    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558    0.3077    1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225    2.6351    1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8044    2.7392    2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2298    3.9601    3.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191    4.0837    4.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668    5.1282    2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1754    6.3904    3.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856    5.0517    1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926    6.1969    1.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623    3.8135    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    0.0896    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.8307    1.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    2.1863   -1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    2.0325   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629    2.6176   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    3.4056   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507    3.9580   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    4.7490    0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473    3.7344   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236    4.2806   -2.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9526    2.9558   -2.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    2.7161   -4.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    2.4067   -2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -1.2556    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005   -2.1896   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4421   -2.6687   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412   -3.5948   -1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376   -2.2139    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2834   -2.6442    1.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3551   -1.2954    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -0.8196    2.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058   -0.8164    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.0304   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    0.8153    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -0.8701    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.6546   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    2.4287   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020    0.1088    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -2.0512   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -5.5333   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -6.1630    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992   -3.7262    3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -1.7640    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -0.8622    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -0.3190   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    0.1921   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.4749   -3.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -3.7255   -3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127   -6.4689   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0642   -4.8424   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3444   -3.1684   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761    1.8245    3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4627    3.2270    4.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8229    6.4649    3.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    7.1124    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    3.7294    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -1.1601    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311172D          

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M  END
> <DATABASE_ID>
HMDB0039624

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C2=CC(O)=C(O)C(O)=C2)C2=C(O)C3=C(OC(C(C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C(O)=C3)C=C2O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(65-43(62)16-5-28(53)40(60)29(54)6-16)35(14-1-24(49)38(58)25(50)2-14)36-23(48)13-32-20(37(36)57)12-34(42(64-32)15-3-26(51)39(59)27(52)4-15)66-44(63)17-7-30(55)41(61)31(56)8-17/h1-10,13,33-35,42,45-61H,11-12H2

> <INCHI_KEY>
BQUPFUJDKCDVAE-UHFFFAOYSA-N

> <FORMULA>
C44H36O22

> <MOLECULAR_WEIGHT>
916.7434

> <EXACT_MASS>
916.169822836

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
87.00365054573885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
5.932347160000001

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.284579576663097

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.756914834207155

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548922336088357

> <JCHEM_POLAR_SURFACE_AREA>
405.74000000000007

> <JCHEM_REFRACTIVITY>
224.57070000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039624
     RDKit          3D
Assamicain C
102108  0  0  0  0  0  0  0  0999 V2000
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   -5.4623    3.8135    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    0.0896    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7770    2.4067   -2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -1.2556    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005   -2.1896   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4421   -2.6687   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412   -3.5948   -1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376   -2.2139    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2834   -2.6442    1.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3551   -1.2954    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -0.8196    2.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058   -0.8164    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.0304   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    0.8153    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -0.8701    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.6546   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    2.4287   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020    0.1088    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -2.0512   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -5.5333   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -6.1630    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992   -3.7262    3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -1.7640    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -0.8622    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -0.3190   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    0.1921   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.4749   -3.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6127   -6.4689   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0642   -4.8424   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3444   -3.1684   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761    1.8245    3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4627    3.2270    4.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8229    6.4649    3.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    7.1124    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    3.7294    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -1.1601    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    2.5274    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    3.5691    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060    4.9355    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266    4.8508   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    3.0938   -4.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    1.7896   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -2.5710   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266   -4.0028   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8225   -3.3287    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8122   -1.0930    3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -0.0879    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  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       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.281   6.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.948   6.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.614   5.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.332   2.391   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.281   7.755   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.948   7.755   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335   9.240   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.614   8.525   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.990   3.990   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.896   3.465   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       7.892   8.250   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.282   8.525   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.614  10.065   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.601   2.805   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       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.332   4.895   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   14   24                                                       
CONECT    2   14   25                                                       
CONECT    3   15   26                                                       
CONECT    4   15   27                                                       
CONECT    5   16   28                                                       
CONECT    6   16   29                                                       
CONECT    7   17   30                                                       
CONECT    8   17   31                                                       
CONECT    9   18   21                                                       
CONECT   10   18   22                                                       
CONECT   11   19   33                                                       
CONECT   12   20   34                                                       
CONECT   13   23   32                                                       
CONECT   14    1    2   35                                                  
CONECT   15    3    4   42                                                  
CONECT   16    5    6   43                                                  
CONECT   17    7    8   44                                                  
CONECT   18    9   10   45                                                  
CONECT   19   11   21   22                                                  
CONECT   20   12   32   37                                                  
CONECT   21    9   19   46                                                  
CONECT   22   10   19   47                                                  
CONECT   23   13   36   48                                                  
CONECT   24    1   38   49                                                  
CONECT   25    2   38   50                                                  
CONECT   26    3   39   51                                                  
CONECT   27    4   39   52                                                  
CONECT   28    5   40   53                                                  
CONECT   29    6   40   54                                                  
CONECT   30    7   41   55                                                  
CONECT   31    8   41   56                                                  
CONECT   32   13   20   64                                                  
CONECT   33   11   35   65                                                  
CONECT   34   12   42   66                                                  
CONECT   35   14   33   36                                                  
CONECT   36   23   35   37                                                  
CONECT   37   20   36   57                                                  
CONECT   38   24   25   58                                                  
CONECT   39   26   27   59                                                  
CONECT   40   28   29   60                                                  
CONECT   41   30   31   61                                                  
CONECT   42   15   34   64                                                  
CONECT   43   16   62   65                                                  
CONECT   44   17   63   66                                                  
CONECT   45   18                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   37                                                            
CONECT   58   38                                                            
CONECT   59   39                                                            
CONECT   60   40                                                            
CONECT   61   41                                                            
CONECT   62   43                                                            
CONECT   63   44                                                            
CONECT   64   32   42                                                       
CONECT   65   33   43                                                       
CONECT   66   34   44                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

COMPND    HMDB0039624
HETATM    1  O1  UNL     1       4.733  -1.245  -1.526  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.203  -0.803  -0.453  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.417   0.113   0.234  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.174   0.556  -0.194  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.013   0.225   0.697  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.756   0.645  -0.020  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.827   1.581  -1.026  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.341   1.917  -1.657  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.574   1.363  -1.330  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.699   1.758  -2.002  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.666   0.440  -0.347  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.811  -0.272   0.161  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.493  -1.742   0.477  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.590  -2.484  -0.219  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.389  -3.827   0.124  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.473  -4.577  -0.585  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.089  -4.398   1.148  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.905  -5.746   1.511  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.003  -3.667   1.862  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.719  -4.212   2.893  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.179  -2.356   1.504  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.186  -0.142  -0.294  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.679  -0.453  -1.597  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.515  -1.822  -2.160  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.406  -2.204  -2.886  1.00  0.00           C  
HETATM   26  O7  UNL     1      -2.421  -1.263  -3.137  1.00  0.00           O  
HETATM   27  C20 UNL     1      -3.218  -3.474  -3.385  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.195  -4.447  -3.155  1.00  0.00           C  
HETATM   29  O8  UNL     1      -4.054  -5.738  -3.635  1.00  0.00           O  
HETATM   30  C22 UNL     1      -5.305  -4.094  -2.438  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.468  -2.816  -1.950  1.00  0.00           C  
HETATM   32  O9  UNL     1      -6.601  -2.522  -1.239  1.00  0.00           O  
HETATM   33  O10 UNL     1      -4.633   1.123   0.225  1.00  0.00           O  
HETATM   34  C24 UNL     1      -5.493   1.334   1.239  1.00  0.00           C  
HETATM   35  O11 UNL     1      -5.956   0.308   1.794  1.00  0.00           O  
HETATM   36  C25 UNL     1      -5.922   2.635   1.738  1.00  0.00           C  
HETATM   37  C26 UNL     1      -6.804   2.739   2.785  1.00  0.00           C  
HETATM   38  C27 UNL     1      -7.230   3.960   3.280  1.00  0.00           C  
HETATM   39  O12 UNL     1      -8.119   4.084   4.337  1.00  0.00           O  
HETATM   40  C28 UNL     1      -6.767   5.128   2.718  1.00  0.00           C  
HETATM   41  O13 UNL     1      -7.175   6.390   3.192  1.00  0.00           O  
HETATM   42  C29 UNL     1      -5.886   5.052   1.671  1.00  0.00           C  
HETATM   43  O14 UNL     1      -5.393   6.197   1.074  1.00  0.00           O  
HETATM   44  C30 UNL     1      -5.462   3.814   1.179  1.00  0.00           C  
HETATM   45  C31 UNL     1      -0.457   0.090   0.314  1.00  0.00           C  
HETATM   46  O15 UNL     1      -0.443  -0.831   1.344  1.00  0.00           O  
HETATM   47  O16 UNL     1       2.040   2.186  -1.411  1.00  0.00           O  
HETATM   48  C32 UNL     1       3.121   2.033  -0.472  1.00  0.00           C  
HETATM   49  C33 UNL     1       4.363   2.618  -0.966  1.00  0.00           C  
HETATM   50  C34 UNL     1       5.179   3.406  -0.166  1.00  0.00           C  
HETATM   51  C35 UNL     1       6.351   3.958  -0.638  1.00  0.00           C  
HETATM   52  O17 UNL     1       7.164   4.749   0.176  1.00  0.00           O  
HETATM   53  C36 UNL     1       6.747   3.734  -1.946  1.00  0.00           C  
HETATM   54  O18 UNL     1       7.924   4.281  -2.444  1.00  0.00           O  
HETATM   55  C37 UNL     1       5.953   2.956  -2.756  1.00  0.00           C  
HETATM   56  O19 UNL     1       6.332   2.716  -4.080  1.00  0.00           O  
HETATM   57  C38 UNL     1       4.777   2.407  -2.268  1.00  0.00           C  
HETATM   58  C39 UNL     1       6.504  -1.256   0.002  1.00  0.00           C  
HETATM   59  C40 UNL     1       7.201  -2.190  -0.760  1.00  0.00           C  
HETATM   60  C41 UNL     1       8.442  -2.669  -0.403  1.00  0.00           C  
HETATM   61  O20 UNL     1       9.141  -3.595  -1.151  1.00  0.00           O  
HETATM   62  C42 UNL     1       9.038  -2.214   0.759  1.00  0.00           C  
HETATM   63  O21 UNL     1      10.283  -2.644   1.191  1.00  0.00           O  
HETATM   64  C43 UNL     1       8.355  -1.295   1.511  1.00  0.00           C  
HETATM   65  O22 UNL     1       8.924  -0.820   2.681  1.00  0.00           O  
HETATM   66  C44 UNL     1       7.106  -0.816   1.147  1.00  0.00           C  
HETATM   67  H1  UNL     1       2.976   0.030  -1.176  1.00  0.00           H  
HETATM   68  H2  UNL     1       2.036   0.815   1.633  1.00  0.00           H  
HETATM   69  H3  UNL     1       1.916  -0.870   0.861  1.00  0.00           H  
HETATM   70  H4  UNL     1      -0.302   2.655  -2.454  1.00  0.00           H  
HETATM   71  H5  UNL     1      -2.737   2.429  -2.739  1.00  0.00           H  
HETATM   72  H6  UNL     1      -2.802   0.109   1.301  1.00  0.00           H  
HETATM   73  H7  UNL     1      -1.009  -2.051  -1.032  1.00  0.00           H  
HETATM   74  H8  UNL     1      -0.327  -5.533  -0.346  1.00  0.00           H  
HETATM   75  H9  UNL     1      -2.421  -6.163   2.266  1.00  0.00           H  
HETATM   76  H10 UNL     1      -4.399  -3.726   3.448  1.00  0.00           H  
HETATM   77  H11 UNL     1      -3.907  -1.764   2.068  1.00  0.00           H  
HETATM   78  H12 UNL     1      -4.776  -0.862   0.416  1.00  0.00           H  
HETATM   79  H13 UNL     1      -5.832  -0.319  -1.676  1.00  0.00           H  
HETATM   80  H14 UNL     1      -4.375   0.192  -2.434  1.00  0.00           H  
HETATM   81  H15 UNL     1      -1.583  -1.475  -3.662  1.00  0.00           H  
HETATM   82  H16 UNL     1      -2.347  -3.726  -3.940  1.00  0.00           H  
HETATM   83  H17 UNL     1      -3.613  -6.469  -3.121  1.00  0.00           H  
HETATM   84  H18 UNL     1      -6.064  -4.842  -2.257  1.00  0.00           H  
HETATM   85  H19 UNL     1      -7.344  -3.168  -1.034  1.00  0.00           H  
HETATM   86  H20 UNL     1      -7.176   1.824   3.235  1.00  0.00           H  
HETATM   87  H21 UNL     1      -8.463   3.227   4.754  1.00  0.00           H  
HETATM   88  H22 UNL     1      -7.823   6.465   3.961  1.00  0.00           H  
HETATM   89  H23 UNL     1      -5.665   7.112   1.389  1.00  0.00           H  
HETATM   90  H24 UNL     1      -4.773   3.729   0.360  1.00  0.00           H  
HETATM   91  H25 UNL     1       0.286  -1.160   1.897  1.00  0.00           H  
HETATM   92  H26 UNL     1       2.771   2.527   0.473  1.00  0.00           H  
HETATM   93  H27 UNL     1       4.853   3.569   0.852  1.00  0.00           H  
HETATM   94  H28 UNL     1       6.906   4.935   1.144  1.00  0.00           H  
HETATM   95  H29 UNL     1       8.527   4.851  -1.888  1.00  0.00           H  
HETATM   96  H30 UNL     1       7.170   3.094  -4.468  1.00  0.00           H  
HETATM   97  H31 UNL     1       4.145   1.790  -2.907  1.00  0.00           H  
HETATM   98  H32 UNL     1       6.758  -2.571  -1.687  1.00  0.00           H  
HETATM   99  H33 UNL     1       8.827  -4.003  -2.009  1.00  0.00           H  
HETATM  100  H34 UNL     1      10.822  -3.329   0.657  1.00  0.00           H  
HETATM  101  H35 UNL     1       9.812  -1.093   3.037  1.00  0.00           H  
HETATM  102  H36 UNL     1       6.585  -0.088   1.758  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   45
CONECT    7    8   47
CONECT    8    9    9   70
CONECT    9   10   11
CONECT   10   71
CONECT   11   12   45   45
CONECT   12   13   22   72
CONECT   13   14   14   21
CONECT   14   15   73
CONECT   15   16   17   17
CONECT   16   74
CONECT   17   18   19
CONECT   18   75
CONECT   19   20   21   21
CONECT   20   76
CONECT   21   77
CONECT   22   23   33   78
CONECT   23   24   79   80
CONECT   24   25   25   31
CONECT   25   26   27
CONECT   26   81
CONECT   27   28   28   82
CONECT   28   29   30
CONECT   29   83
CONECT   30   31   31   84
CONECT   31   32
CONECT   32   85
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   37   44
CONECT   37   38   86
CONECT   38   39   40   40
CONECT   39   87
CONECT   40   41   42
CONECT   41   88
CONECT   42   43   44   44
CONECT   43   89
CONECT   44   90
CONECT   45   46
CONECT   46   91
CONECT   47   48
CONECT   48   49   92
CONECT   49   50   50   57
CONECT   50   51   93
CONECT   51   52   53   53
CONECT   52   94
CONECT   53   54   55
CONECT   54   95
CONECT   55   56   57   57
CONECT   56   96
CONECT   57   97
CONECT   58   59   59   66
CONECT   59   60   98
CONECT   60   61   62   62
CONECT   61   99
CONECT   62   63   64
CONECT   63  100
CONECT   64   65   66   66
CONECT   65  101
CONECT   66  102
END

HMDB0039624
     RDKit          3D
Assamicain C
102108  0  0  0  0  0  0  0  0999 V2000
    4.7328   -1.2450   -1.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034   -0.8030   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.1127    0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.5557   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.2253    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.6453   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    1.5806   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    1.9169   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    1.3626   -1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994    1.7579   -2.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    0.4399   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.2721    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -1.7424    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -2.4842   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -3.8274    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -4.5769   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -4.3981    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -5.7456    1.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -3.6674    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -4.2122    2.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -2.3560    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861   -0.1424   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786   -0.4534   -1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149   -1.8217   -2.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -2.2040   -2.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.2628   -3.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -3.4739   -3.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -4.4468   -3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538   -5.7376   -3.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052   -4.0943   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679   -2.8159   -1.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6009   -2.5219   -1.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    1.1225    0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931    1.3341    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558    0.3077    1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225    2.6351    1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8044    2.7392    2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2298    3.9601    3.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1191    4.0837    4.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668    5.1282    2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1754    6.3904    3.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856    5.0517    1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926    6.1969    1.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623    3.8135    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    0.0896    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.8307    1.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    2.1863   -1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    2.0325   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629    2.6176   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    3.4056   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507    3.9580   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    4.7490    0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473    3.7344   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236    4.2806   -2.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9526    2.9558   -2.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    2.7161   -4.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    2.4067   -2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -1.2556    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005   -2.1896   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4421   -2.6687   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412   -3.5948   -1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376   -2.2139    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2834   -2.6442    1.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3551   -1.2954    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -0.8196    2.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058   -0.8164    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.0304   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    0.8153    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -0.8701    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.6546   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    2.4287   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020    0.1088    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -2.0512   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -5.5333   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -6.1630    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992   -3.7262    3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -1.7640    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -0.8622    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -0.3190   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    0.1921   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.4749   -3.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -3.7255   -3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127   -6.4689   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0642   -4.8424   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3444   -3.1684   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761    1.8245    3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4627    3.2270    4.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8229    6.4649    3.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    7.1124    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    3.7294    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -1.1601    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    2.5274    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    3.5691    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060    4.9355    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266    4.8508   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    3.0938   -4.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    1.7896   -2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -2.5710   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266   -4.0028   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8225   -3.3287    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8122   -1.0930    3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -0.0879    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₄₄H₃₆O₂₂

Average Molecular Weight

916.7434

Monoisotopic Molecular Weight

916.169822836

IUPAC Name

1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate

Traditional Name

1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

121795-67-3

SMILES

OC1=CC(O)=C(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C2=CC(O)=C(O)C(O)=C2)C2=C(O)C3=C(OC(C(C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C(O)=C3)C=C2O)C(O)=C1

InChI Identifier

InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(65-43(62)16-5-28(53)40(60)29(54)6-16)35(14-1-24(49)38(58)25(50)2-14)36-23(48)13-32-20(37(36)57)12-34(42(64-32)15-3-26(51)39(59)27(52)4-15)66-44(63)17-7-30(55)41(61)31(56)8-17/h1-10,13,33-35,42,45-61H,11-12H2

InChI Key

BQUPFUJDKCDVAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
Epigallocatechin
Linear 1,7-diphenylheptane skeleton
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Cinnamylphenol
Linear 1,3-diarylpropanoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Phloroglucinol derivative
Benzoyl
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Carboxylic acid ester
Polyol
Oxacycle
Ether
Organoheterocyclic compound
Carboxylic acid derivative
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

Cell membrane (HMDB: HMDB0039624)

Cellular substructure

Membrane (HMDB: HMDB0039624)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039624)

Source

Exogenous

Food

Food (HMDB: HMDB0039624)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039624)

Not Available

Nutrient (HMDB: HMDB0039624)

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	0.00038 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.36	ALOGPS
logP	5.93	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.76	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	405.74 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	224.57 m³·mol⁻¹	ChemAxon
Polarizability	87 Å³	ChemAxon
Number of Rings	7	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]+	289.557	30932474
DeepCCS	[M-H]-	287.833	30932474
DeepCCS	[M-2H]-	321.867	30932474
DeepCCS	[M+Na]+	295.886	30932474
AllCCS	[M+H]+	284.8	32859911
AllCCS	[M+H-H2O]+	284.9	32859911
AllCCS	[M+NH4]+	284.7	32859911
AllCCS	[M+Na]+	284.6	32859911
AllCCS	[M-H]-	285.6	32859911
AllCCS	[M+Na-2H]-	290.0	32859911
AllCCS	[M+HCOO]-	294.9	32859911

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 - Assamicain C 10V, Positive-QTOF	splash10-00kb-0400190524-270a258613bd7bbafe0b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assamicain C 20V, Positive-QTOF	splash10-0ufr-0700951310-b72359fcc04ab359402c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assamicain C 40V, Positive-QTOF	splash10-0udi-0900300110-d211f441bd14a21ce319	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assamicain C 10V, Negative-QTOF	splash10-014i-0200000429-700164fd1b3af5209f09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assamicain C 20V, Negative-QTOF	splash10-016r-0903100321-8fd515f1c44591fb8013	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assamicain C 40V, Negative-QTOF	splash10-066r-0902410200-29b89224f1f9dffb1d15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assamicain C 10V, Negative-QTOF	splash10-02tc-0401812509-be35371f2cc357b7508d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assamicain C 20V, Negative-QTOF	splash10-0ftk-1900000330-39ed3c77ab89111a7447	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assamicain C 40V, Negative-QTOF	splash10-056u-3800200090-a8a6aafd35512ff4c4f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assamicain C 10V, Positive-QTOF	splash10-006t-0100014912-aa5ebfa583133f4cc696	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assamicain C 20V, Positive-QTOF	splash10-02ov-0600125952-56d07dde996c20849cab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Assamicain C 40V, Positive-QTOF	splash10-00fr-2700968573-9f58cb9f61f78cb66671	2021-09-24	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

FDB019252

KNApSAcK ID

C00008931

Chemspider ID

20019475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14284588

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878891

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 Assamicain C (HMDB0039624)

MOL for HMDB0039624 (Assamicain C)

3D MOL for HMDB0039624 (Assamicain C)

3D SDF for HMDB0039624 (Assamicain C)

3D-SDF for HMDB0039624 (Assamicain C)

PDB for HMDB0039624 (Assamicain C)

3D PDB for HMDB0039624 (Assamicain C)

SMILES for HMDB0039624 (Assamicain C)

INCHI for HMDB0039624 (Assamicain C)

Structure for HMDB0039624 (Assamicain C)

3D Structure for HMDB0039624 (Assamicain C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra