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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:39:43 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038360

Secondary Accession Numbers

HMDB38360

Metabolite Identification

Common Name

Theasinensin A

Description

Theasinensin A belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Theasinensin A 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 theasinensin a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Theasinensin A.

Structure

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

Theasinensin A 
  Mrv1572001071617292D          
 
 66 73  0  0  1  0            999 V2000
   15.1763   -8.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1763   -7.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8898   -9.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8898   -7.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   -7.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6407   -8.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6026   -7.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3119   -9.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3188   -7.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388   -6.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1763   -6.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0213   -8.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0247   -7.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3265   -6.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464   -5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0371   -6.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7305   -9.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0293   -4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -6.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0293   -4.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6037   -6.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6037   -4.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   -9.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0223  -11.8224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7389  -11.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0189  -12.6501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3128  -11.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3017  -13.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7315  -13.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5959  -11.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5924  -12.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280  -13.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788  -11.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788  -13.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408  -14.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0153  -14.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662  -11.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662  -12.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788  -13.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4373  -15.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1578  -13.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4532  -11.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1468  -15.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8672  -14.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8638  -15.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1433  -16.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5877  -13.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842  -15.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7427  -10.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   -9.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4589  -10.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464  -10.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4520  -11.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1682  -10.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4625   -9.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464   -8.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0293   -9.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464  -11.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1648  -11.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8853  -10.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0293   -9.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167  -10.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8742  -11.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167   -8.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
  6  7  2  0  0  0  0
 13 14  1  0  0  0  0
 20 21  1  0  0  0  0
  1 25  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 35 39  2  0  0  0  0
 36 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 32 33  2  0  0  0  0
 39 40  1  0  0  0  0
 46 47  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 51 52  1  0  0  0  0
 51 27  1  0  0  0  0
 51 53  2  0  0  0  0
 52 25  2  0  0  0  0
 52 54  1  0  0  0  0
 27 55  2  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  0  0  0  0
 25 58  1  0  0  0  0
 54 59  2  0  0  0  0
 54 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  0  0  0  0
 58 63  2  0  0  0  0
 59 64  1  0  0  0  0
 61 65  1  0  0  0  0
 63 66  1  0  0  0  0
 56 61  2  0  0  0  0
 59 63  1  0  0  0  0
M  END

HMDB0038360
     RDKit          3D
Theasinensin A
100107  0  0  0  0  0  0  0  0999 V2000
    5.0414   -0.8948    2.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.2897    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -0.7761    0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -1.9041    0.5047 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5612   -3.0296   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -2.7568   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -2.8385   -2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086   -3.2153   -2.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -2.5528   -4.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -2.1784   -4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564   -1.8858   -5.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -2.0913   -2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -2.3708   -1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -2.3101   -0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -1.5233    0.5381 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4460   -0.1200    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    0.7157   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    2.0514   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    2.7883   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    2.5344   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    3.8459   -0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    1.7399    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    2.2439    1.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    0.4092    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.3386    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -0.8236    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -0.6238    0.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6964   -1.7374   -0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -2.9530   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -4.1065   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -5.3501   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -6.5051   -1.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694   -5.3984   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529   -4.2101   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7225   -4.3688   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -2.9985   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -1.7762   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -0.5738   -0.3780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2646    0.6488   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790    1.6861   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562    1.4606   -2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    2.9516   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329    3.9415   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586    5.1666   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    6.1205   -2.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3751    5.3833   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9944    6.6075    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709    4.4112    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0051    4.6798    2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302    3.1862    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -1.4848    2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -1.6784    3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266   -2.3575    4.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -1.1980    4.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -1.4122    5.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -0.5323    3.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -0.0393    3.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439    0.8620    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493    1.6106   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    2.6968   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6347    3.4016   -1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439    3.1004    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3821    4.2068    0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465    2.3637    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4141    2.7608    2.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    1.2715    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -2.2608    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -3.3174   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -3.9517   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -3.2773   -3.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -2.6179   -5.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -2.6116   -5.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -1.7919   -2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -1.9064    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.3816   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    3.7414   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    4.5062   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    3.1889    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    0.2557   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -4.1293   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -6.9702   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864   -6.3496   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012   -3.5594   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285   -1.7150   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502   -1.8482    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186   -0.4421   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    3.7667   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723    7.0151   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4671    6.8101    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0081    3.9514    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    2.4357    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788   -1.8934    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288   -2.7556    4.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -1.0851    5.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -0.0936    4.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    1.2883   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883    4.1932   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0116    4.4938    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191    2.2184    3.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    0.6873    2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
 26 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
  2 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  2  0
 15  4  1  0
 24 16  1  0
 56 25  2  0
 66 58  1  0
 13  6  1  0
 38 27  1  0
 50 42  1  0
 36 29  1  0
  4 67  1  1
  5 68  1  0
  5 69  1  0
  8 70  1  0
  9 71  1  0
 11 72  1  0
 12 73  1  0
 15 74  1  1
 17 75  1  0
 19 76  1  0
 21 77  1  0
 23 78  1  0
 27 79  1  6
 30 80  1  0
 32 81  1  0
 33 82  1  0
 35 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  6
 43 87  1  0
 45 88  1  0
 47 89  1  0
 49 90  1  0
 50 91  1  0
 51 92  1  0
 53 93  1  0
 55 94  1  0
 57 95  1  0
 59 96  1  0
 61 97  1  0
 63 98  1  0
 65 99  1  0
 66100  1  0
M  END

Theasinensin A 
  Mrv1572001071617292D          
 
 66 73  0  0  1  0            999 V2000
   15.1763   -8.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1763   -7.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8898   -9.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8898   -7.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   -7.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6407   -8.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6026   -7.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3119   -9.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3188   -7.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388   -6.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1763   -6.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0213   -8.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0247   -7.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3265   -6.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464   -5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0371   -6.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7305   -9.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0293   -4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -6.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0293   -4.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6037   -6.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6037   -4.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   -9.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0223  -11.8224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7389  -11.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0189  -12.6501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3128  -11.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3017  -13.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7315  -13.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5959  -11.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5924  -12.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280  -13.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788  -11.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788  -13.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408  -14.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0153  -14.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662  -11.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662  -12.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788  -13.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4373  -15.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1578  -13.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4532  -11.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1468  -15.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8672  -14.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8638  -15.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1433  -16.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5877  -13.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842  -15.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7427  -10.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   -9.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4589  -10.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464  -10.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4520  -11.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1682  -10.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4625   -9.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464   -8.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0293   -9.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464  -11.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1648  -11.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8853  -10.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0293   -9.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167  -10.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8742  -11.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167   -8.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
  6  7  2  0  0  0  0
 13 14  1  0  0  0  0
 20 21  1  0  0  0  0
  1 25  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 35 39  2  0  0  0  0
 36 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 32 33  2  0  0  0  0
 39 40  1  0  0  0  0
 46 47  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 51 52  1  0  0  0  0
 51 27  1  0  0  0  0
 51 53  2  0  0  0  0
 52 25  2  0  0  0  0
 52 54  1  0  0  0  0
 27 55  2  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  0  0  0  0
 25 58  1  0  0  0  0
 54 59  2  0  0  0  0
 54 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  0  0  0  0
 58 63  2  0  0  0  0
 59 64  1  0  0  0  0
 61 65  1  0  0  0  0
 63 66  1  0  0  0  0
 56 61  2  0  0  0  0
 59 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038360

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1

> <INCHI_KEY>
YUULFXAQUWEYNP-GXAWFILRSA-N

> <FORMULA>
C44H34O22

> <MOLECULAR_WEIGHT>
914.734

> <EXACT_MASS>
914.154172735

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
83.4309979525794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-{6'-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
5.826270700666667

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.293276896713511

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.759773630754444

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931353691427

> <JCHEM_POLAR_SURFACE_AREA>
394.74000000000007

> <JCHEM_REFRACTIVITY>
222.5688000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-{6'-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038360
     RDKit          3D
Theasinensin A
100107  0  0  0  0  0  0  0  0999 V2000
    5.0414   -0.8948    2.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.2897    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -0.7761    0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -1.9041    0.5047 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5612   -3.0296   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -2.7568   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -2.8385   -2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086   -3.2153   -2.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -2.5528   -4.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -2.1784   -4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564   -1.8858   -5.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -2.0913   -2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -2.3708   -1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -2.3101   -0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -1.5233    0.5381 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4460   -0.1200    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    0.7157   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    2.0514   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    2.7883   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    2.5344   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    3.8459   -0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    1.7399    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    2.2439    1.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    0.4092    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.3386    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -0.8236    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -0.6238    0.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6964   -1.7374   -0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -2.9530   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -4.1065   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -5.3501   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -6.5051   -1.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694   -5.3984   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529   -4.2101   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7225   -4.3688   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -2.9985   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -1.7762   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -0.5738   -0.3780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2646    0.6488   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790    1.6861   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562    1.4606   -2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    2.9516   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329    3.9415   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586    5.1666   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    6.1205   -2.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3751    5.3833   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9944    6.6075    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709    4.4112    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0051    4.6798    2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302    3.1862    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -1.4848    2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -1.6784    3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266   -2.3575    4.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -1.1980    4.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -1.4122    5.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -0.5323    3.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -0.0393    3.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439    0.8620    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493    1.6106   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    2.6968   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6347    3.4016   -1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439    3.1004    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3821    4.2068    0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465    2.3637    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4141    2.7608    2.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    1.2715    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -2.2608    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -3.3174   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -3.9517   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -3.2773   -3.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -2.6179   -5.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -2.6116   -5.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -1.7919   -2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -1.9064    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.3816   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    3.7414   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    4.5062   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    3.1889    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    0.2557   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -4.1293   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -6.9702   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864   -6.3496   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012   -3.5594   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285   -1.7150   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502   -1.8482    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186   -0.4421   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    3.7667   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723    7.0151   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4671    6.8101    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0081    3.9514    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    2.4357    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788   -1.8934    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288   -2.7556    4.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -1.0851    5.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -0.0936    4.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    1.2883   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883    4.1932   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0116    4.4938    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191    2.2184    3.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    0.6873    2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
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 66100  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Theasinensin A                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      28.329 -16.102   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.329 -14.557   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      29.661 -16.879   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      29.661 -13.787   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      26.998 -13.787   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      31.063 -16.096   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.991 -14.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.998 -12.242   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.316 -16.879   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.328 -13.794   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.646 -11.480   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      28.329 -11.480   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      33.640 -16.109   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.646 -14.570   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      32.343 -12.255   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      25.660  -9.963   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.336 -12.248   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      34.964 -16.892   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      24.321  -9.186   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.998 -11.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.998  -9.963   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      24.321  -7.648   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      21.660 -12.248   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      21.660  -9.186   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      26.998 -16.872   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.042 -22.068   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.379 -21.299   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.035 -23.614   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      26.717 -21.300   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      26.697 -24.377   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      29.365 -24.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.379 -22.062   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.372 -23.601   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.359 -25.929   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.040 -21.293   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.040 -24.377   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.689 -26.704   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      28.028 -26.691   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      22.710 -22.062   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.710 -23.601   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      24.040 -25.916   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      30.683 -28.236   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      32.028 -25.935   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      21.379 -21.293   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      32.007 -29.019   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.352 -26.704   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.346 -28.249   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      32.001 -30.558   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      34.697 -25.942   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      34.691 -29.026   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      29.386 -19.775   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.998 -18.418   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.723 -19.005   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.660 -19.180   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.710 -22.082   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.047 -19.788   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      30.730 -17.467   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      25.660 -16.102   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.321 -18.418   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      25.660 -20.717   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      32.041 -21.327   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      33.386 -19.019   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      24.321 -16.872   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      22.991 -19.180   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      33.365 -22.102   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      22.991 -16.096   0.000  0.00  0.00           O+0
CONECT    1   25    2    3                                                  
CONECT    2    1    4    5                                                  
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    2    8                                                       
CONECT    6    7    3    9                                                  
CONECT    7    6    4   10                                                  
CONECT    8    5   11   12                                                  
CONECT    9    6   13                                                       
CONECT   10   15    7   14                                                  
CONECT   11   16   17    8                                                  
CONECT   12    8                                                            
CONECT   13   18   14    9                                                  
CONECT   14   13   10                                                       
CONECT   15   10                                                            
CONECT   16   11   19                                                       
CONECT   17   11   20                                                       
CONECT   18   13                                                            
CONECT   19   16   21   22                                                  
CONECT   20   17   23   21                                                  
CONECT   21   19   24   20                                                  
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24   21                                                            
CONECT   25    1   52   58                                                  
CONECT   26   27   28   29                                                  
CONECT   27   26   51   55                                                  
CONECT   28   26   30   31                                                  
CONECT   29   26   32                                                       
CONECT   30   28   33                                                       
CONECT   31   28   34                                                       
CONECT   32   33   29   35                                                  
CONECT   33   32   30   36                                                  
CONECT   34   31   37   38                                                  
CONECT   35   39   32                                                       
CONECT   36   40   41   33                                                  
CONECT   37   42   43   34                                                  
CONECT   38   34                                                            
CONECT   39   35   44   40                                                  
CONECT   40   36   39                                                       
CONECT   41   36                                                            
CONECT   42   37   45                                                       
CONECT   43   37   46                                                       
CONECT   44   39                                                            
CONECT   45   42   47   48                                                  
CONECT   46   43   49   47                                                  
CONECT   47   45   50   46                                                  
CONECT   48   45                                                            
CONECT   49   46                                                            
CONECT   50   47                                                            
CONECT   51   52   27   53                                                  
CONECT   52   51   25   54                                                  
CONECT   53   51   56   57                                                  
CONECT   54   52   59   60                                                  
CONECT   55   27   61                                                       
CONECT   56   53   62   61                                                  
CONECT   57   53                                                            
CONECT   58   25   63                                                       
CONECT   59   54   64   63                                                  
CONECT   60   54                                                            
CONECT   61   55   65   56                                                  
CONECT   62   56                                                            
CONECT   63   58   66   59                                                  
CONECT   64   59                                                            
CONECT   65   61                                                            
CONECT   66   63                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

COMPND    HMDB0038360
HETATM    1  O1  UNL     1       5.041  -0.895   2.294  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.965  -0.290   1.184  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.073  -0.776   0.279  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.237  -1.904   0.505  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.561  -3.030  -0.417  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.049  -2.757  -1.759  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.666  -2.839  -2.939  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.009  -3.215  -2.951  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.984  -2.553  -4.111  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.657  -2.178  -4.116  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.956  -1.886  -5.284  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.007  -2.091  -2.882  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.679  -2.371  -1.736  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.106  -2.310  -0.475  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.814  -1.523   0.538  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.446  -0.120   0.337  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.165   0.716  -0.483  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.793   2.051  -0.721  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.602   2.788  -1.566  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.680   2.534  -0.118  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.282   3.846  -0.329  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.062   1.740   0.701  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.218   2.244   1.325  1.00  0.00           O  
HETATM   24  C16 UNL     1       0.334   0.409   0.919  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.545  -0.339   1.789  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.798  -0.824   1.379  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.199  -0.624   0.026  1.00  0.00           C  
HETATM   28  O9  UNL     1      -1.696  -1.737  -0.798  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.375  -2.953  -0.800  1.00  0.00           C  
HETATM   30  C21 UNL     1      -1.705  -4.106  -1.071  1.00  0.00           C  
HETATM   31  C22 UNL     1      -2.329  -5.350  -1.086  1.00  0.00           C  
HETATM   32  O10 UNL     1      -1.580  -6.505  -1.373  1.00  0.00           O  
HETATM   33  C23 UNL     1      -3.669  -5.398  -0.818  1.00  0.00           C  
HETATM   34  C24 UNL     1      -4.353  -4.210  -0.540  1.00  0.00           C  
HETATM   35  O11 UNL     1      -5.722  -4.369  -0.277  1.00  0.00           O  
HETATM   36  C25 UNL     1      -3.719  -2.999  -0.530  1.00  0.00           C  
HETATM   37  C26 UNL     1      -4.463  -1.776  -0.257  1.00  0.00           C  
HETATM   38  C27 UNL     1      -3.635  -0.574  -0.378  1.00  0.00           C  
HETATM   39  O12 UNL     1      -4.265   0.649  -0.034  1.00  0.00           O  
HETATM   40  C28 UNL     1      -4.479   1.686  -0.930  1.00  0.00           C  
HETATM   41  O13 UNL     1      -4.056   1.461  -2.109  1.00  0.00           O  
HETATM   42  C29 UNL     1      -5.112   2.952  -0.643  1.00  0.00           C  
HETATM   43  C30 UNL     1      -5.133   3.942  -1.596  1.00  0.00           C  
HETATM   44  C31 UNL     1      -5.759   5.167  -1.380  1.00  0.00           C  
HETATM   45  O14 UNL     1      -5.739   6.121  -2.390  1.00  0.00           O  
HETATM   46  C32 UNL     1      -6.375   5.383  -0.169  1.00  0.00           C  
HETATM   47  O15 UNL     1      -6.994   6.608   0.037  1.00  0.00           O  
HETATM   48  C33 UNL     1      -6.371   4.411   0.804  1.00  0.00           C  
HETATM   49  O16 UNL     1      -7.005   4.680   2.004  1.00  0.00           O  
HETATM   50  C34 UNL     1      -5.730   3.186   0.559  1.00  0.00           C  
HETATM   51  C35 UNL     1      -2.524  -1.485   2.322  1.00  0.00           C  
HETATM   52  C36 UNL     1      -2.064  -1.678   3.623  1.00  0.00           C  
HETATM   53  O17 UNL     1      -2.827  -2.357   4.556  1.00  0.00           O  
HETATM   54  C37 UNL     1      -0.838  -1.198   4.004  1.00  0.00           C  
HETATM   55  O18 UNL     1      -0.402  -1.412   5.329  1.00  0.00           O  
HETATM   56  C38 UNL     1      -0.089  -0.532   3.090  1.00  0.00           C  
HETATM   57  O19 UNL     1       1.132  -0.039   3.449  1.00  0.00           O  
HETATM   58  C39 UNL     1       5.844   0.862   1.002  1.00  0.00           C  
HETATM   59  C40 UNL     1       5.849   1.611  -0.177  1.00  0.00           C  
HETATM   60  C41 UNL     1       6.683   2.697  -0.317  1.00  0.00           C  
HETATM   61  O20 UNL     1       6.635   3.402  -1.523  1.00  0.00           O  
HETATM   62  C42 UNL     1       7.544   3.100   0.675  1.00  0.00           C  
HETATM   63  O21 UNL     1       8.382   4.207   0.514  1.00  0.00           O  
HETATM   64  C43 UNL     1       7.547   2.364   1.847  1.00  0.00           C  
HETATM   65  O22 UNL     1       8.414   2.761   2.855  1.00  0.00           O  
HETATM   66  C44 UNL     1       6.708   1.272   1.993  1.00  0.00           C  
HETATM   67  H1  UNL     1       3.506  -2.261   1.592  1.00  0.00           H  
HETATM   68  H2  UNL     1       4.634  -3.317  -0.399  1.00  0.00           H  
HETATM   69  H3  UNL     1       3.030  -3.952  -0.017  1.00  0.00           H  
HETATM   70  H4  UNL     1       5.468  -3.277  -3.825  1.00  0.00           H  
HETATM   71  H5  UNL     1       3.478  -2.618  -5.078  1.00  0.00           H  
HETATM   72  H6  UNL     1       0.472  -2.612  -5.769  1.00  0.00           H  
HETATM   73  H7  UNL     1      -0.056  -1.792  -2.889  1.00  0.00           H  
HETATM   74  H8  UNL     1       1.344  -1.906   1.504  1.00  0.00           H  
HETATM   75  H9  UNL     1       3.017   0.382  -1.020  1.00  0.00           H  
HETATM   76  H10 UNL     1       2.398   3.741  -1.777  1.00  0.00           H  
HETATM   77  H11 UNL     1       0.763   4.506  -0.914  1.00  0.00           H  
HETATM   78  H12 UNL     1      -1.518   3.189   1.176  1.00  0.00           H  
HETATM   79  H13 UNL     1      -1.690   0.256  -0.489  1.00  0.00           H  
HETATM   80  H14 UNL     1      -0.643  -4.129  -1.299  1.00  0.00           H  
HETATM   81  H15 UNL     1      -1.161  -6.970  -0.593  1.00  0.00           H  
HETATM   82  H16 UNL     1      -4.186  -6.350  -0.821  1.00  0.00           H  
HETATM   83  H17 UNL     1      -6.301  -3.559  -0.064  1.00  0.00           H  
HETATM   84  H18 UNL     1      -5.229  -1.715  -1.123  1.00  0.00           H  
HETATM   85  H19 UNL     1      -5.150  -1.848   0.614  1.00  0.00           H  
HETATM   86  H20 UNL     1      -3.519  -0.442  -1.539  1.00  0.00           H  
HETATM   87  H21 UNL     1      -4.649   3.767  -2.543  1.00  0.00           H  
HETATM   88  H22 UNL     1      -6.172   7.015  -2.268  1.00  0.00           H  
HETATM   89  H23 UNL     1      -7.467   6.810   0.920  1.00  0.00           H  
HETATM   90  H24 UNL     1      -7.008   3.951   2.728  1.00  0.00           H  
HETATM   91  H25 UNL     1      -5.738   2.436   1.331  1.00  0.00           H  
HETATM   92  H26 UNL     1      -3.479  -1.893   2.123  1.00  0.00           H  
HETATM   93  H27 UNL     1      -3.729  -2.756   4.398  1.00  0.00           H  
HETATM   94  H28 UNL     1       0.472  -1.085   5.643  1.00  0.00           H  
HETATM   95  H29 UNL     1       1.593  -0.094   4.319  1.00  0.00           H  
HETATM   96  H30 UNL     1       5.172   1.288  -0.960  1.00  0.00           H  
HETATM   97  H31 UNL     1       7.188   4.193  -1.731  1.00  0.00           H  
HETATM   98  H32 UNL     1       9.012   4.494   1.258  1.00  0.00           H  
HETATM   99  H33 UNL     1       8.419   2.218   3.727  1.00  0.00           H  
HETATM  100  H34 UNL     1       6.713   0.687   2.928  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   58
CONECT    3    4
CONECT    4    5   15   67
CONECT    5    6   68   69
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   70
CONECT    9   10   10   71
CONECT   10   11   12
CONECT   11   72
CONECT   12   13   13   73
CONECT   13   14
CONECT   14   15
CONECT   15   16   74
CONECT   16   17   17   24
CONECT   17   18   75
CONECT   18   19   20   20
CONECT   19   76
CONECT   20   21   22
CONECT   21   77
CONECT   22   23   24   24
CONECT   23   78
CONECT   24   25
CONECT   25   26   56   56
CONECT   26   27   51   51
CONECT   27   28   38   79
CONECT   28   29
CONECT   29   30   30   36
CONECT   30   31   80
CONECT   31   32   33   33
CONECT   32   81
CONECT   33   34   82
CONECT   34   35   36   36
CONECT   35   83
CONECT   36   37
CONECT   37   38   84   85
CONECT   38   39   86
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43   43   50
CONECT   43   44   87
CONECT   44   45   46   46
CONECT   45   88
CONECT   46   47   48
CONECT   47   89
CONECT   48   49   50   50
CONECT   49   90
CONECT   50   91
CONECT   51   52   92
CONECT   52   53   54   54
CONECT   53   93
CONECT   54   55   56
CONECT   55   94
CONECT   56   57
CONECT   57   95
CONECT   58   59   59   66
CONECT   59   60   96
CONECT   60   61   62   62
CONECT   61   97
CONECT   62   63   64
CONECT   63   98
CONECT   64   65   66   66
CONECT   65   99
CONECT   66  100
END

HMDB0038360
     RDKit          3D
Theasinensin A
100107  0  0  0  0  0  0  0  0999 V2000
    5.0414   -0.8948    2.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.2897    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -0.7761    0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -1.9041    0.5047 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5612   -3.0296   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -2.7568   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -2.8385   -2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086   -3.2153   -2.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -2.5528   -4.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -2.1784   -4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564   -1.8858   -5.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -2.0913   -2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -2.3708   -1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -2.3101   -0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -1.5233    0.5381 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4460   -0.1200    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    0.7157   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    2.0514   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    2.7883   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    2.5344   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    3.8459   -0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    1.7399    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    2.2439    1.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    0.4092    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.3386    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -0.8236    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -0.6238    0.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6964   -1.7374   -0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -2.9530   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -4.1065   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -5.3501   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -6.5051   -1.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694   -5.3984   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529   -4.2101   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7225   -4.3688   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -2.9985   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -1.7762   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -0.5738   -0.3780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2646    0.6488   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790    1.6861   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562    1.4606   -2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    2.9516   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329    3.9415   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586    5.1666   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    6.1205   -2.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3751    5.3833   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9944    6.6075    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709    4.4112    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0051    4.6798    2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302    3.1862    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -1.4848    2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -1.6784    3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266   -2.3575    4.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -1.1980    4.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -1.4122    5.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -0.5323    3.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -0.0393    3.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439    0.8620    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493    1.6106   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    2.6968   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6347    3.4016   -1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439    3.1004    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3821    4.2068    0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465    2.3637    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4141    2.7608    2.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    1.2715    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -2.2608    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -3.3174   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -3.9517   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -3.2773   -3.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -2.6179   -5.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -2.6116   -5.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -1.7919   -2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -1.9064    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.3816   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    3.7414   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    4.5062   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    3.1889    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    0.2557   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -4.1293   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -6.9702   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864   -6.3496   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012   -3.5594   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285   -1.7150   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502   -1.8482    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186   -0.4421   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    3.7667   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723    7.0151   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4671    6.8101    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0081    3.9514    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    2.4357    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788   -1.8934    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288   -2.7556    4.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -1.0851    5.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -0.0936    4.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    1.2883   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883    4.1932   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0116    4.4938    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191    2.2184    3.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    0.6873    2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₃₄O₂₂

Average Molecular Weight

914.734

Monoisotopic Molecular Weight

914.154172735

IUPAC Name

(2R,3R)-2-{6'-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

89064-31-3

SMILES

OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1

InChI Identifier

InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1

InChI Key

YUULFXAQUWEYNP-GXAWFILRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tannin (CHEBI:9518 )
Proanthocyanidins (C09972 )
Condensed tannins (Proanthocyanidins) (C09972 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Membrane (HMDB: HMDB38360)
Cell membrane (HMDB: HMDB38360)

Route of exposure

Enteral

Ingestion (HMDB: HMDB38360)

Source

Exogenous

Food

Food (HMDB: HMDB38360)

Tea

Endogenous

Plant

Plant (HMDB: HMDB38360)

Not Available

Nutrient (HMDB: HMDB38360)

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	0.15 g/L	ALOGPS
logP	3.48	ALOGPS
logP	5.83	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	16	ChemAxon
Polar Surface Area	394.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	222.57 m³·mol⁻¹	ChemAxon
Polarizability	83.43 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	279.839	30932474
DeepCCS	[M-H]-	278.115	30932474
DeepCCS	[M-2H]-	312.148	30932474
DeepCCS	[M+Na]+	286.168	30932474
AllCCS	[M+H]+	283.6	32859911
AllCCS	[M+H-H2O]+	283.7	32859911
AllCCS	[M+NH4]+	283.5	32859911
AllCCS	[M+Na]+	283.4	32859911
AllCCS	[M-H]-	287.7	32859911
AllCCS	[M+Na-2H]-	292.4	32859911
AllCCS	[M+HCOO]-	297.6	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Theasinensin A , positive-QTOF	splash10-000i-0930300000-09eb58349fe15793d035	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin A 10V, Positive-QTOF	splash10-00kr-0900000203-58c8d064e6520a64fef9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin A 20V, Positive-QTOF	splash10-0fe0-0900000100-66f241797c061dfe4381	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin A 40V, Positive-QTOF	splash10-0fe0-1900000010-6d44b0c7bb14b5794b9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin A 10V, Negative-QTOF	splash10-03di-0300000119-35c4d97fd0c28d371d3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin A 20V, Negative-QTOF	splash10-07fr-0901211522-74eba17741422040ad24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin A 40V, Negative-QTOF	splash10-00or-0900000000-1ea7e5ed24733bccf719	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin A 10V, Negative-QTOF	splash10-03di-0000000903-f57add13a8419943ef71	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin A 20V, Negative-QTOF	splash10-03g0-0900000253-9bb7bc010bc2b859b955	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin A 40V, Negative-QTOF	splash10-004i-0900000170-0819238d60a5ffea99e7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin A 10V, Positive-QTOF	splash10-00kb-0100000926-34ffa23f617263dbb9c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin A 20V, Positive-QTOF	splash10-0gbj-0900000564-a0651e4364ae3c855c3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin A 40V, Positive-QTOF	splash10-102a-1900020251-41265bea395eaa100ec5	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Theasinensin A

METLIN ID

Not Available

PubChem Compound

5152597

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 Theasinensin A (HMDB0038360)

MOL for HMDB0038360 (Theasinensin A)

3D MOL for HMDB0038360 (Theasinensin A)

3D SDF for HMDB0038360 (Theasinensin A)

3D-SDF for HMDB0038360 (Theasinensin A)

PDB for HMDB0038360 (Theasinensin A)

3D PDB for HMDB0038360 (Theasinensin A)

SMILES for HMDB0038360 (Theasinensin A)

INCHI for HMDB0038360 (Theasinensin A)

Structure for HMDB0038360 (Theasinensin A)

3D Structure for HMDB0038360 (Theasinensin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra