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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:46 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030437

Secondary Accession Numbers

HMDB30437

Metabolite Identification

Common Name

Emblicanin A

Description

Emblicanin A belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Emblicanin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, emblicanin a has been detected, but not quantified in, fruits. This could make emblicanin a a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 09111213332D          

 56 61  0  0  0  0            999 V2000
   -0.4902    1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913    1.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298    2.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -0.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -1.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298    3.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    4.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201    1.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -0.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -0.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -2.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -3.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -3.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -2.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -3.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -4.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -3.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    1.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -0.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -1.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    0.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    3.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    2.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -1.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 53  1  0  0  0  0
  2  3  1  0  0  0  0
  2 50  1  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 27  1  0  0  0  0
 26 51  2  0  0  0  0
 26 52  1  0  0  0  0
 27 49  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  2  0  0  0  0
 31 33  2  0  0  0  0
 31 37  1  0  0  0  0
 32 38  2  0  0  0  0
 32 42  1  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 43  1  0  0  0  0
 35 36  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  2  0  0  0  0
 36 45  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 48  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  2  0  0  0  0
 41 46  1  0  0  0  0
 52 53  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

HMDB0030437
     RDKit          3D
Emblicanin A
 78 83  0  0  0  0  0  0  0  0999 V2000
   -1.5102   -3.8192   -3.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -2.8329   -2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -2.7018   -2.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -2.0837   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -1.6949   -1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -2.5121   -1.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -2.4973   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -3.6185   -0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -1.5267    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -2.1518    1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -1.5249    2.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549   -2.2247    4.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577   -0.1647    2.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    0.5241    4.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    0.5120    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226    1.8655    1.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -0.1519    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    0.8414   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    1.3498   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    2.3332   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    2.8102   -2.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    3.7843   -3.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    2.3295   -1.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1885    2.8303   -2.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    1.3768   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    0.9702   -0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    1.1236   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    2.2544   -0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.1016   -0.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   -0.6312   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -0.6717   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    0.3400   -0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.4955    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -0.3704    1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    1.6696    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    2.6071    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    3.7181    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    4.6795   -0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969    3.9105    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9290    5.0308    2.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    2.9686    2.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994    3.1678    4.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    1.8550    2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -1.7118   -1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -1.7460   -1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -2.3831   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -2.9106    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0224   -2.4459   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769   -1.8752   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2629   -1.9356   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1363   -1.3639   -2.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8210   -2.5772   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1991   -2.6272   -0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9556   -3.1459    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4498   -3.8030    1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -3.0837    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -2.5436   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.1758   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -1.0030   -2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -3.2476    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839   -1.7459    4.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    1.5153    4.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    2.4864    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    2.7902   -2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    4.1156   -3.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0226    2.4623   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840    0.2760    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -0.3376   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    2.4930   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    4.6119   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    5.7283    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    2.5129    4.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    1.1419    3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571   -1.3737   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7155   -0.8933   -2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7216   -3.0453    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4405   -3.8817    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202   -3.5483    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 19 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 31 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  2  0
 44  2  1  0
 56 48  1  0
 30  4  1  0
 43 35  1  0
 17  9  1  0
 25 18  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
 10 60  1  0
 12 61  1  0
 14 62  1  0
 16 63  1  0
 20 64  1  0
 22 65  1  0
 24 66  1  0
 26 67  1  0
 30 68  1  0
 36 69  1  0
 38 70  1  0
 40 71  1  0
 42 72  1  0
 43 73  1  0
 49 74  1  0
 51 75  1  0
 53 76  1  0
 55 77  1  0
 56 78  1  0
M  END


  Mrv0541 09111213332D          

 56 61  0  0  0  0            999 V2000
   -0.4902    1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913    1.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
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 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030437

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC1=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C34H22O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27,35-46H,7H2

> <INCHI_KEY>
UEHSSTYZXFBDNL-UHFFFAOYSA-N

> <FORMULA>
C34H22O22

> <MOLECULAR_WEIGHT>
782.5253

> <EXACT_MASS>
782.060272388

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
68.51430299005513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,11,20,22-heptaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.6382379763333335

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.782116751672208

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3275465178468835

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0536776241294

> <JCHEM_POLAR_SURFACE_AREA>
374.26

> <JCHEM_REFRACTIVITY>
179.16910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,11,20,22-heptaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030437
     RDKit          3D
Emblicanin A
 78 83  0  0  0  0  0  0  0  0999 V2000
   -1.5102   -3.8192   -3.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -2.8329   -2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -2.7018   -2.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -2.0837   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -1.6949   -1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -2.5121   -1.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -2.4973   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0328   -2.1518    1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -1.5249    2.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
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 56 78  1  0
M  END

HEADER    PROTEIN                                 11-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-12         0                                  
HETATM    1  C   UNK     0      -0.915   3.122   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.006   2.032   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.915   0.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.730   0.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.790   2.032   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.730   3.122   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.330   2.026   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.336   3.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.999   4.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.999   6.238   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.336   7.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.686   6.238   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.686   4.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.336   2.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.665   1.618   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.665   0.086   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.336  -0.679   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.011   0.086   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.011   1.618   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.016   3.918   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.998  -0.684   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.336  -2.219   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.016   7.008   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.336   8.556   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.998   2.388   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.212   4.693   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.656   0.386   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.500  -0.468   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.328  -0.468   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.500  -2.378   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.500  -3.918   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.408  -0.468   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.837  -4.701   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.837  -6.246   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.500  -7.016   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.171  -6.246   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.171  -4.701   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.201  -1.788   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.737  -1.788   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.476  -0.468   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.737   0.838   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.201   0.838   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.167  -7.016   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.500  -8.556   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.167  -7.016   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.511   2.168   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.016  -0.468   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.511  -3.117   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.656  -1.154   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.167   0.784   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.212   6.233   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.723   5.091   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.235   4.693   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.868  -0.468   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.266  -1.957   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.040  -2.378   0.000  0.00  0.00           O+0
CONECT    1    2    6   53                                                  
CONECT    2    1    3   50                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5                                                            
CONECT    8    9   13   14                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13   23                                                  
CONECT   13    8   12   20                                                  
CONECT   14    8   15   19                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   14   18   27                                                  
CONECT   20   13                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23   12                                                            
CONECT   24   11                                                            
CONECT   25   15                                                            
CONECT   26    9   51   52                                                  
CONECT   27   19   49   50                                                  
CONECT   28    3   30                                                       
CONECT   29    4   54                                                       
CONECT   30   28   31   56                                                  
CONECT   31   30   33   37                                                  
CONECT   32   38   42   54                                                  
CONECT   33   31   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   45                                                  
CONECT   37   31   36                                                       
CONECT   38   32   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   32   41                                                       
CONECT   43   34                                                            
CONECT   44   35                                                            
CONECT   45   36                                                            
CONECT   46   41                                                            
CONECT   47   40                                                            
CONECT   48   39                                                            
CONECT   49   27                                                            
CONECT   50    2   27                                                       
CONECT   51   26                                                            
CONECT   52   26   53                                                       
CONECT   53    1   52                                                       
CONECT   54   29   32   55                                                  
CONECT   55   54                                                            
CONECT   56   30                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0030437
HETATM    1  O1  UNL     1      -1.510  -3.819  -3.006  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.889  -2.833  -2.539  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.520  -2.702  -2.596  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.074  -2.084  -1.484  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.491  -1.695  -1.503  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.553  -2.512  -1.449  1.00  0.00           O  
HETATM    7  C4  UNL     1       4.452  -2.497  -0.414  1.00  0.00           C  
HETATM    8  O4  UNL     1       5.151  -3.618  -0.454  1.00  0.00           O  
HETATM    9  C5  UNL     1       4.731  -1.527   0.626  1.00  0.00           C  
HETATM   10  C6  UNL     1       5.033  -2.152   1.856  1.00  0.00           C  
HETATM   11  C7  UNL     1       5.481  -1.525   2.981  1.00  0.00           C  
HETATM   12  O5  UNL     1       5.755  -2.225   4.162  1.00  0.00           O  
HETATM   13  C8  UNL     1       5.658  -0.165   2.919  1.00  0.00           C  
HETATM   14  O6  UNL     1       6.127   0.524   4.069  1.00  0.00           O  
HETATM   15  C9  UNL     1       5.385   0.512   1.765  1.00  0.00           C  
HETATM   16  O7  UNL     1       5.623   1.866   1.859  1.00  0.00           O  
HETATM   17  C10 UNL     1       4.909  -0.152   0.588  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.668   0.841  -0.461  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.486   1.350  -1.043  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.613   2.333  -2.054  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.822   2.810  -2.487  1.00  0.00           C  
HETATM   22  O8  UNL     1       4.858   3.784  -3.497  1.00  0.00           O  
HETATM   23  C15 UNL     1       5.967   2.330  -1.928  1.00  0.00           C  
HETATM   24  O9  UNL     1       7.189   2.830  -2.380  1.00  0.00           O  
HETATM   25  C16 UNL     1       5.883   1.377  -0.946  1.00  0.00           C  
HETATM   26  O10 UNL     1       7.135   0.970  -0.443  1.00  0.00           O  
HETATM   27  C17 UNL     1       2.114   1.124  -0.688  1.00  0.00           C  
HETATM   28  O11 UNL     1       1.522   2.254  -0.299  1.00  0.00           O  
HETATM   29  O12 UNL     1       1.230   0.102  -0.627  1.00  0.00           O  
HETATM   30  C18 UNL     1       0.475  -0.631  -1.515  1.00  0.00           C  
HETATM   31  C19 UNL     1      -0.965  -0.672  -1.396  1.00  0.00           C  
HETATM   32  O13 UNL     1      -1.659   0.340  -0.796  1.00  0.00           O  
HETATM   33  C20 UNL     1      -1.953   0.496   0.529  1.00  0.00           C  
HETATM   34  O14 UNL     1      -1.553  -0.370   1.324  1.00  0.00           O  
HETATM   35  C21 UNL     1      -2.728   1.670   0.983  1.00  0.00           C  
HETATM   36  C22 UNL     1      -3.153   2.607   0.089  1.00  0.00           C  
HETATM   37  C23 UNL     1      -3.878   3.718   0.464  1.00  0.00           C  
HETATM   38  O15 UNL     1      -4.311   4.680  -0.465  1.00  0.00           O  
HETATM   39  C24 UNL     1      -4.197   3.910   1.784  1.00  0.00           C  
HETATM   40  O16 UNL     1      -4.929   5.031   2.172  1.00  0.00           O  
HETATM   41  C25 UNL     1      -3.773   2.969   2.695  1.00  0.00           C  
HETATM   42  O17 UNL     1      -4.099   3.168   4.038  1.00  0.00           O  
HETATM   43  C26 UNL     1      -3.044   1.855   2.305  1.00  0.00           C  
HETATM   44  C27 UNL     1      -1.609  -1.712  -1.882  1.00  0.00           C  
HETATM   45  O18 UNL     1      -2.984  -1.746  -1.772  1.00  0.00           O  
HETATM   46  C28 UNL     1      -3.554  -2.383  -0.686  1.00  0.00           C  
HETATM   47  O19 UNL     1      -2.785  -2.911   0.155  1.00  0.00           O  
HETATM   48  C29 UNL     1      -5.022  -2.446  -0.514  1.00  0.00           C  
HETATM   49  C30 UNL     1      -5.877  -1.875  -1.426  1.00  0.00           C  
HETATM   50  C31 UNL     1      -7.263  -1.936  -1.263  1.00  0.00           C  
HETATM   51  O20 UNL     1      -8.136  -1.364  -2.177  1.00  0.00           O  
HETATM   52  C32 UNL     1      -7.821  -2.577  -0.170  1.00  0.00           C  
HETATM   53  O21 UNL     1      -9.199  -2.627  -0.025  1.00  0.00           O  
HETATM   54  C33 UNL     1      -6.956  -3.146   0.739  1.00  0.00           C  
HETATM   55  O22 UNL     1      -7.450  -3.803   1.856  1.00  0.00           O  
HETATM   56  C34 UNL     1      -5.569  -3.084   0.573  1.00  0.00           C  
HETATM   57  H1  UNL     1       0.761  -2.544  -0.525  1.00  0.00           H  
HETATM   58  H2  UNL     1       2.529  -1.176  -0.473  1.00  0.00           H  
HETATM   59  H3  UNL     1       2.620  -1.003  -2.351  1.00  0.00           H  
HETATM   60  H4  UNL     1       4.920  -3.248   1.982  1.00  0.00           H  
HETATM   61  H5  UNL     1       6.084  -1.746   4.976  1.00  0.00           H  
HETATM   62  H6  UNL     1       6.273   1.515   4.078  1.00  0.00           H  
HETATM   63  H7  UNL     1       5.449   2.486   1.101  1.00  0.00           H  
HETATM   64  H8  UNL     1       2.758   2.790  -2.545  1.00  0.00           H  
HETATM   65  H9  UNL     1       5.769   4.116  -3.790  1.00  0.00           H  
HETATM   66  H10 UNL     1       8.023   2.462  -1.955  1.00  0.00           H  
HETATM   67  H11 UNL     1       7.184   0.276   0.254  1.00  0.00           H  
HETATM   68  H12 UNL     1       0.687  -0.338  -2.601  1.00  0.00           H  
HETATM   69  H13 UNL     1      -2.922   2.493  -0.959  1.00  0.00           H  
HETATM   70  H14 UNL     1      -4.119   4.612  -1.451  1.00  0.00           H  
HETATM   71  H15 UNL     1      -5.246   5.728   1.519  1.00  0.00           H  
HETATM   72  H16 UNL     1      -3.819   2.513   4.763  1.00  0.00           H  
HETATM   73  H17 UNL     1      -2.730   1.142   3.046  1.00  0.00           H  
HETATM   74  H18 UNL     1      -5.457  -1.374  -2.281  1.00  0.00           H  
HETATM   75  H19 UNL     1      -7.716  -0.893  -2.979  1.00  0.00           H  
HETATM   76  H20 UNL     1      -9.722  -3.045   0.697  1.00  0.00           H  
HETATM   77  H21 UNL     1      -8.441  -3.882   2.031  1.00  0.00           H  
HETATM   78  H22 UNL     1      -4.920  -3.548   1.318  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   44
CONECT    3    4
CONECT    4    5   30   57
CONECT    5    6   58   59
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   17
CONECT   10   11   60
CONECT   11   12   13   13
CONECT   12   61
CONECT   13   14   15
CONECT   14   62
CONECT   15   16   17   17
CONECT   16   63
CONECT   17   18
CONECT   18   19   19   25
CONECT   19   20   27
CONECT   20   21   21   64
CONECT   21   22   23
CONECT   22   65
CONECT   23   24   25   25
CONECT   24   66
CONECT   25   26
CONECT   26   67
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   68
CONECT   31   32   44   44
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37   69
CONECT   37   38   39   39
CONECT   38   70
CONECT   39   40   41
CONECT   40   71
CONECT   41   42   43   43
CONECT   42   72
CONECT   43   73
CONECT   44   45
CONECT   45   46
CONECT   46   47   47   48
CONECT   48   49   49   56
CONECT   49   50   74
CONECT   50   51   52   52
CONECT   51   75
CONECT   52   53   54
CONECT   53   76
CONECT   54   55   56   56
CONECT   55   77
CONECT   56   78
END

HMDB0030437
     RDKit          3D
Emblicanin A
 78 83  0  0  0  0  0  0  0  0999 V2000
   -1.5102   -3.8192   -3.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -2.8329   -2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -2.7018   -2.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -2.0837   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -1.6949   -1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -2.5121   -1.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -2.4973   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -3.6185   -0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -1.5267    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -2.1518    1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -1.5249    2.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549   -2.2247    4.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577   -0.1647    2.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    0.5241    4.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    0.5120    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226    1.8655    1.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -0.1519    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    0.8414   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    1.3498   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    2.3332   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    2.8102   -2.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    3.7843   -3.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    2.3295   -1.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1885    2.8303   -2.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    1.3768   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    0.9702   -0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    1.1236   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    2.2544   -0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.1016   -0.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   -0.6312   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -0.6717   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    0.3400   -0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.4955    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -0.3704    1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    1.6696    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    2.6071    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    3.7181    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    4.6795   -0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969    3.9105    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9290    5.0308    2.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    2.9686    2.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994    3.1678    4.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    1.8550    2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -1.7118   -1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -1.7460   -1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -2.3831   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -2.9106    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0224   -2.4459   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769   -1.8752   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2629   -1.9356   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1363   -1.3639   -2.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8210   -2.5772   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1991   -2.6272   -0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9556   -3.1459    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4498   -3.8030    1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -3.0837    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -2.5436   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.1758   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -1.0030   -2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -3.2476    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839   -1.7459    4.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    1.5153    4.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    2.4864    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    2.7902   -2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    4.1156   -3.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0226    2.4623   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840    0.2760    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -0.3376   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    2.4930   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    4.6119   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    5.7283    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    2.5129    4.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    1.1419    3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571   -1.3737   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7155   -0.8933   -2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7216   -3.0453    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4405   -3.8817    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202   -3.5483    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
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 30  4  1  0
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 17  9  1  0
 25 18  1  0
  4 57  1  0
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 49 74  1  0
 51 75  1  0
 53 76  1  0
 55 77  1  0
 56 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5,21,22,23-Hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,11,19,21-heptaen-11-yl 3,4,5-trihydroxybenzoic acid	Generator
Emblicanin a	MeSH

Chemical Formula

C₃₄H₂₂O₂₂

Average Molecular Weight

782.5253

Monoisotopic Molecular Weight

782.060272388

IUPAC Name

3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,11,20,22-heptaen-11-yl 3,4,5-trihydroxybenzoate

Traditional Name

3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,11,20,22-heptaen-11-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

180465-44-5

SMILES

OC1=CC(=CC(O)=C1O)C(=O)OC1=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12

InChI Identifier

InChI=1S/C34H22O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27,35-46H,7H2

InChI Key

UEHSSTYZXFBDNL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dihydropyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Enol ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	0.44 g/L	ALOGPS
logP	3.14	ALOGPS
logP	2.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.33	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	374.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	179.17 m³·mol⁻¹	ChemAxon
Polarizability	68.51 Å³	ChemAxon
Number of Rings	6	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-2H]-	281.713	30932474
DeepCCS	[M+Na]+	255.813	30932474
AllCCS	[M+H]+	253.1	32859911
AllCCS	[M+H-H2O]+	252.8	32859911
AllCCS	[M+NH4]+	253.4	32859911
AllCCS	[M+Na]+	253.5	32859911
AllCCS	[M-H]-	252.4	32859911
AllCCS	[M+Na-2H]-	254.8	32859911
AllCCS	[M+HCOO]-	257.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Emblicanin A	OC1=CC(=CC(O)=C1O)C(=O)OC1=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12	9136.9	Standard polar	33892256
Emblicanin A	OC1=CC(=CC(O)=C1O)C(=O)OC1=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12	5730.1	Standard non polar	33892256
Emblicanin A	OC1=CC(=CC(O)=C1O)C(=O)OC1=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12	7160.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w4i-0906125300-2ecf5f7a6cc77a5ae567	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emblicanin A GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin A 10V, Positive-QTOF	splash10-01q9-0400006900-4b0dffbe278fd717d2f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin A 20V, Positive-QTOF	splash10-0ufr-0813014900-261b6f90c2bcd456cc68	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin A 40V, Positive-QTOF	splash10-0udi-1900101300-b454961b454e43ac0ed9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin A 10V, Negative-QTOF	splash10-07cr-0421034900-339edb309644837c8620	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin A 20V, Negative-QTOF	splash10-066r-0932112300-b430dca11f5db30c99cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin A 40V, Negative-QTOF	splash10-014i-0902000000-aa95996aceac3f21431c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin A 10V, Positive-QTOF	splash10-00lr-0300001900-8f0296ab4f3249aa0b68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin A 20V, Positive-QTOF	splash10-0fc0-0300002900-ffc6d2e450e9a30dde90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin A 40V, Positive-QTOF	splash10-016s-9311002300-bfa1235db7e44f7ae437	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin A 10V, Negative-QTOF	splash10-001i-0100000900-de6427e62d8b8e8c01db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin A 20V, Negative-QTOF	splash10-0h00-0603005900-fd2946f7480588053bc9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emblicanin A 40V, Negative-QTOF	splash10-004m-6601009500-27ae160c64c35b873219	2021-09-22	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

FDB002301

KNApSAcK ID

Not Available

Chemspider ID

7986670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9810915

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 Emblicanin A (HMDB0030437)

MOL for HMDB0030437 (Emblicanin A)

3D MOL for HMDB0030437 (Emblicanin A)

3D SDF for HMDB0030437 (Emblicanin A)

3D-SDF for HMDB0030437 (Emblicanin A)

PDB for HMDB0030437 (Emblicanin A)

3D PDB for HMDB0030437 (Emblicanin A)

SMILES for HMDB0030437 (Emblicanin A)

INCHI for HMDB0030437 (Emblicanin A)

Structure for HMDB0030437 (Emblicanin A)

3D Structure for HMDB0030437 (Emblicanin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra