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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:39:33 UTC

Update Date

2022-03-07 02:56:08 UTC

HMDB ID

HMDB0039265

Secondary Accession Numbers

HMDB39265

Metabolite Identification

Common Name

Tellimagrandin II

Description

Tellimagrandin II, also known as cornustannin 2 or eugeniin, 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. It is further oxidized to casuarictin, a molecule formed via oxidative dehydrogenation of 2 other galloyl groups in Casuarina and Stachyurus species. It is formed by oxidation of pentagalloyl glucose in Tellima grandiflora by the enzyme pentagalloylglucose: O(2) oxidoreductase, a laccase-type phenol oxidase. Tellimagrandin II is an extremely weak basic (essentially neutral) compound (based on its pKa). The compound shows anti-herpesvirus properties. Outside of the human body, tellimagrandin II is found, on average, in the highest concentration in cloves. tellimagrandin II has also been detected, but not quantified in, several different foods, such as lambsquarters, millets, japanese persimmons, green bell peppers, and black cabbages. This could make tellimagrandin II a potential biomarker for the consumption of these foods. Tellimagrandin II is the first of the ellagitannins formed from 1,2,3,4,6-pentagalloyl-glucose. Tellimagrandin II is an isomer of punicafolin or nupharin A, but the hexahydroxydiphenoyl group is not attached to the same hydroxyl groups in the glucose molecule. It is laccase-catalyzed dimerized to cornusiin E in Tellima grandiflora. It can be found in Geum japonicum and Syzygium aromaticum (clove).

Structure

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


  Mrv0541 02241219352D          

 67 73  0  0  0  0            999 V2000
   -2.3034   -0.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -2.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -1.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -0.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    0.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -3.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -1.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -0.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720    0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    1.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -4.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -1.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -0.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -1.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -2.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    1.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    0.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    0.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    1.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    1.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    1.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    2.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    2.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    3.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    1.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    4.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -0.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -1.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -1.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -1.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -3.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 36  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 64  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 46  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 55  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  2  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 57  2  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 59 62  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 66  2  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END

HMDB0039265
     RDKit          3D
Tellimagrandin II
 97103  0  0  0  0  0  0  0  0999 V2000
   -2.1594    3.4143   -3.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    3.5983   -2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    2.9089   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    2.0440   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    2.4113   -0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    1.6741   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    2.1775   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    1.5973   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    0.8607   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    0.7286   -2.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    0.0571   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964   -0.1187   -2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787   -0.8231   -2.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9796   -0.9488   -3.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4941   -1.3801   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011   -2.1084   -1.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947   -1.2542   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694   -1.8840    0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -0.5174   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -0.4346    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.8737    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -0.8276    2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -0.3693    3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -0.3341    5.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    0.0745    3.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.5503    4.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629    0.0368    2.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525    0.4952    1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -1.3454    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -2.6110    0.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -0.6162   -0.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    0.2101   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   -0.2437   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -1.6013   -1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.3673   -2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.8251   -3.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -3.7726   -2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -4.3912   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -5.7036   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -6.3193    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -6.4763   -2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -7.7881   -2.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -5.8656   -3.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -6.5688   -4.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -4.5383   -3.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    0.6147   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    0.4519    0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    0.0178    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -0.2305    0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -0.1417    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    0.1449    3.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -0.0099    4.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    0.2817    5.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176   -0.4641    5.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -0.6034    6.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -0.7603    4.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -1.2055    5.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525   -0.5954    3.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    4.4938   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    5.1493   -3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    5.9849   -3.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015    6.6441   -4.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994    6.1799   -2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2826    7.0223   -2.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    5.5039   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264    5.6553    0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    4.6640   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    2.0416   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    1.6898   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    3.2672   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.2830    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    0.3298   -3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   -0.5621   -4.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698   -2.1814   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123   -2.0224    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -1.2116    2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    0.0129    5.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    0.8851    4.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4528    0.8401    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    0.2622    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.1059   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -3.8090   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -7.2660    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241219352D          

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M  END
> <DATABASE_ID>
HMDB0039265

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2

> <INCHI_KEY>
JCGHAEBIBSEQAD-UHFFFAOYSA-N

> <FORMULA>
C41H30O26

> <MOLECULAR_WEIGHT>
938.6613

> <EXACT_MASS>
938.102531132

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
83.6799871482805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
4.264459746333333

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.713248382916182

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.291766064894958

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0536959167869435

> <JCHEM_POLAR_SURFACE_AREA>
444.1800000000001

> <JCHEM_REFRACTIVITY>
213.8251

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039265
     RDKit          3D
Tellimagrandin II
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   -0.7178   -1.8251   -3.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -3.7726   -2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -4.3912   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -5.7036   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -6.3193    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -6.4763   -2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -7.7881   -2.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -5.8656   -3.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -6.5688   -4.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -4.5383   -3.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    0.6147   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    0.4519    0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9914   -0.2305    0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -0.1417    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    0.1449    3.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -0.0099    4.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    0.2817    5.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176   -0.4641    5.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -0.6034    6.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -0.7603    4.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -1.2055    5.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525   -0.5954    3.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    4.4938   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    5.1493   -3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    5.9849   -3.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015    6.6441   -4.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994    6.1799   -2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2826    7.0223   -2.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    5.5039   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264    5.6553    0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    4.6640   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    2.0416   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    1.6898   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    3.2672   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.2830    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    0.3298   -3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   -0.5621   -4.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698   -2.1814   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123   -2.0224    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -1.2116    2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    0.0129    5.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    0.8851    4.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4528    0.8401    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    0.2622    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.1059   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -3.8090   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -7.2660    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -8.3542   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -7.4682   -4.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -4.0757   -4.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    0.3466   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    0.4948    3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.6063    5.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -0.9165    7.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8398   -1.3449    6.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667   -0.8179    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0437   -4.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176    6.4975   -5.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8958    7.1830   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4295    6.2292    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426    4.1825   -0.0809 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
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 67 97  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -4.300  -1.767   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.395  -3.200   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.962  -4.442   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.528  -4.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.764  -3.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.528  -1.767   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.962  -1.767   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.204  -0.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.631   1.098   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -9.841  -6.258   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.408  -5.493   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.071  -6.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.733  -5.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.733  -3.965   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.071  -3.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.408  -3.965   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.841  -3.200   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.841  -1.576   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.408  -0.716   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.071  -1.576   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.733  -0.716   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.733   0.812   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.841   1.577   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.408   0.812   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.071   1.577   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.071   3.297   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.071  -7.882   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.763  -3.104   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.528  -1.767   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.057  -1.767   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.821  -3.104   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.057  -4.442   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.101   2.914   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.866   1.577   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.528   0.812   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.763  -0.525   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.764  -0.525   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.528   0.812   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.389   2.818   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.822   3.200   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.357  -1.003   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.885   1.577   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.357   1.577   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.593   0.239   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.063   0.239   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.299   1.577   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.063   2.914   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.593   2.914   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.357   4.156   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.675   4.156   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.911   7.023   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.860   5.971   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.242   4.538   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.191   3.487   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.338   3.869   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.720   5.303   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.669   6.354   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.051   7.882   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.312  -0.525   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.841  -3.104   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       8.312  -3.104   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.547  -1.767   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.019  -1.767   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.254  -3.104   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.019  -4.442   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       7.547  -4.442   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       8.312  -5.685   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   16                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14    2   13   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   11   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   24                                                  
CONECT   20   15   19   21                                                  
CONECT   21    8   20   22                                                  
CONECT   22   21   25                                                       
CONECT   23   24                                                            
CONECT   24   19   23   25                                                  
CONECT   25   22   24   26                                                  
CONECT   26   25                                                            
CONECT   27   12                                                            
CONECT   28    5   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   64                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   33   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   29   35   37                                                  
CONECT   37    6   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   55                                                  
CONECT   40   39                                                            
CONECT   41   44                                                            
CONECT   42   43                                                            
CONECT   43   42   44   48                                                  
CONECT   44   41   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   34   45   47                                                  
CONECT   47   46   48                                                       
CONECT   48   43   47   49                                                  
CONECT   49   48                                                            
CONECT   50   53                                                            
CONECT   51   52                                                            
CONECT   52   51   53   57                                                  
CONECT   53   50   52   54                                                  
CONECT   54   53   55                                                       
CONECT   55   39   54   56                                                  
CONECT   56   55   57                                                       
CONECT   57   52   56   58                                                  
CONECT   58   57                                                            
CONECT   59   62                                                            
CONECT   60   61                                                            
CONECT   61   60   62   66                                                  
CONECT   62   59   61   63                                                  
CONECT   63   62   64                                                       
CONECT   64   31   63   65                                                  
CONECT   65   64   66                                                       
CONECT   66   61   65   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

COMPND    HMDB0039265
HETATM    1  O1  UNL     1      -2.159   3.414  -3.150  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.826   3.598  -2.094  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.413   2.909  -0.949  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.299   2.044  -1.046  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.218   2.411  -0.254  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.858   1.674  -0.687  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.203   2.177  -0.260  1.00  0.00           C  
HETATM    8  O4  UNL     1       3.279   1.597  -0.794  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.900   0.861  -1.667  1.00  0.00           C  
HETATM   10  O5  UNL     1       3.504   0.729  -2.895  1.00  0.00           O  
HETATM   11  C6  UNL     1       5.133   0.057  -1.453  1.00  0.00           C  
HETATM   12  C7  UNL     1       5.996  -0.119  -2.532  1.00  0.00           C  
HETATM   13  C8  UNL     1       7.179  -0.823  -2.483  1.00  0.00           C  
HETATM   14  O6  UNL     1       7.980  -0.949  -3.599  1.00  0.00           O  
HETATM   15  C9  UNL     1       7.494  -1.380  -1.263  1.00  0.00           C  
HETATM   16  O7  UNL     1       8.701  -2.108  -1.180  1.00  0.00           O  
HETATM   17  C10 UNL     1       6.695  -1.254  -0.150  1.00  0.00           C  
HETATM   18  O8  UNL     1       7.169  -1.884   0.963  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.493  -0.517  -0.252  1.00  0.00           C  
HETATM   20  C12 UNL     1       4.774  -0.435   1.036  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.492  -0.874   1.314  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.069  -0.828   2.664  1.00  0.00           C  
HETATM   23  C15 UNL     1       3.855  -0.369   3.680  1.00  0.00           C  
HETATM   24  O9  UNL     1       3.411  -0.334   5.004  1.00  0.00           O  
HETATM   25  C16 UNL     1       5.123   0.075   3.411  1.00  0.00           C  
HETATM   26  O10 UNL     1       5.937   0.550   4.446  1.00  0.00           O  
HETATM   27  C17 UNL     1       5.563   0.037   2.104  1.00  0.00           C  
HETATM   28  O11 UNL     1       6.852   0.495   1.823  1.00  0.00           O  
HETATM   29  C18 UNL     1       2.467  -1.345   0.412  1.00  0.00           C  
HETATM   30  O12 UNL     1       2.204  -2.611   0.566  1.00  0.00           O  
HETATM   31  O13 UNL     1       1.757  -0.616  -0.566  1.00  0.00           O  
HETATM   32  C19 UNL     1       0.643   0.210  -0.328  1.00  0.00           C  
HETATM   33  C20 UNL     1      -0.488  -0.244  -1.202  1.00  0.00           C  
HETATM   34  O14 UNL     1      -0.843  -1.601  -1.092  1.00  0.00           O  
HETATM   35  C21 UNL     1      -0.956  -2.367  -2.258  1.00  0.00           C  
HETATM   36  O15 UNL     1      -0.718  -1.825  -3.363  1.00  0.00           O  
HETATM   37  C22 UNL     1      -1.352  -3.773  -2.201  1.00  0.00           C  
HETATM   38  C23 UNL     1      -1.618  -4.391  -0.973  1.00  0.00           C  
HETATM   39  C24 UNL     1      -2.039  -5.704  -0.958  1.00  0.00           C  
HETATM   40  O16 UNL     1      -2.303  -6.319   0.298  1.00  0.00           O  
HETATM   41  C25 UNL     1      -2.226  -6.476  -2.071  1.00  0.00           C  
HETATM   42  O17 UNL     1      -2.648  -7.788  -2.079  1.00  0.00           O  
HETATM   43  C26 UNL     1      -1.960  -5.866  -3.310  1.00  0.00           C  
HETATM   44  O18 UNL     1      -2.121  -6.569  -4.468  1.00  0.00           O  
HETATM   45  C27 UNL     1      -1.534  -4.538  -3.310  1.00  0.00           C  
HETATM   46  C28 UNL     1      -1.696   0.615  -0.747  1.00  0.00           C  
HETATM   47  O19 UNL     1      -1.854   0.452   0.646  1.00  0.00           O  
HETATM   48  C29 UNL     1      -3.032   0.018   1.223  1.00  0.00           C  
HETATM   49  O20 UNL     1      -3.991  -0.231   0.448  1.00  0.00           O  
HETATM   50  C30 UNL     1      -3.146  -0.142   2.656  1.00  0.00           C  
HETATM   51  C31 UNL     1      -2.094   0.145   3.482  1.00  0.00           C  
HETATM   52  C32 UNL     1      -2.209  -0.010   4.845  1.00  0.00           C  
HETATM   53  O21 UNL     1      -1.139   0.282   5.678  1.00  0.00           O  
HETATM   54  C33 UNL     1      -3.418  -0.464   5.360  1.00  0.00           C  
HETATM   55  O22 UNL     1      -3.486  -0.603   6.726  1.00  0.00           O  
HETATM   56  C34 UNL     1      -4.497  -0.760   4.532  1.00  0.00           C  
HETATM   57  O23 UNL     1      -5.666  -1.205   5.082  1.00  0.00           O  
HETATM   58  C35 UNL     1      -4.352  -0.595   3.172  1.00  0.00           C  
HETATM   59  C36 UNL     1      -3.955   4.494  -2.138  1.00  0.00           C  
HETATM   60  C37 UNL     1      -4.280   5.149  -3.288  1.00  0.00           C  
HETATM   61  C38 UNL     1      -5.383   5.985  -3.357  1.00  0.00           C  
HETATM   62  O24 UNL     1      -5.701   6.644  -4.527  1.00  0.00           O  
HETATM   63  C39 UNL     1      -6.199   6.180  -2.241  1.00  0.00           C  
HETATM   64  O25 UNL     1      -7.283   7.022  -2.370  1.00  0.00           O  
HETATM   65  C40 UNL     1      -5.838   5.504  -1.107  1.00  0.00           C  
HETATM   66  O26 UNL     1      -6.626   5.655   0.063  1.00  0.00           O  
HETATM   67  C41 UNL     1      -4.735   4.664  -1.024  1.00  0.00           C  
HETATM   68  H1  UNL     1      -0.893   2.042  -2.097  1.00  0.00           H  
HETATM   69  H2  UNL     1       0.859   1.690  -1.809  1.00  0.00           H  
HETATM   70  H3  UNL     1       2.201   3.267  -0.593  1.00  0.00           H  
HETATM   71  H4  UNL     1       2.164   2.283   0.847  1.00  0.00           H  
HETATM   72  H5  UNL     1       5.722   0.330  -3.487  1.00  0.00           H  
HETATM   73  H6  UNL     1       7.787  -0.562  -4.496  1.00  0.00           H  
HETATM   74  H7  UNL     1       9.270  -2.181  -2.007  1.00  0.00           H  
HETATM   75  H8  UNL     1       6.812  -2.022   1.864  1.00  0.00           H  
HETATM   76  H9  UNL     1       2.078  -1.212   2.961  1.00  0.00           H  
HETATM   77  H10 UNL     1       4.028   0.013   5.711  1.00  0.00           H  
HETATM   78  H11 UNL     1       6.848   0.885   4.379  1.00  0.00           H  
HETATM   79  H12 UNL     1       7.453   0.840   2.532  1.00  0.00           H  
HETATM   80  H13 UNL     1       0.319   0.262   0.747  1.00  0.00           H  
HETATM   81  H14 UNL     1      -0.300   0.106  -2.230  1.00  0.00           H  
HETATM   82  H15 UNL     1      -1.477  -3.809  -0.076  1.00  0.00           H  
HETATM   83  H16 UNL     1      -2.643  -7.266   0.343  1.00  0.00           H  
HETATM   84  H17 UNL     1      -2.876  -8.354  -1.304  1.00  0.00           H  
HETATM   85  H18 UNL     1      -2.474  -7.468  -4.611  1.00  0.00           H  
HETATM   86  H19 UNL     1      -1.336  -4.076  -4.282  1.00  0.00           H  
HETATM   87  H20 UNL     1      -2.582   0.347  -1.327  1.00  0.00           H  
HETATM   88  H21 UNL     1      -1.159   0.495   3.054  1.00  0.00           H  
HETATM   89  H22 UNL     1      -0.282   0.606   5.288  1.00  0.00           H  
HETATM   90  H23 UNL     1      -4.280  -0.917   7.251  1.00  0.00           H  
HETATM   91  H24 UNL     1      -5.840  -1.345   6.043  1.00  0.00           H  
HETATM   92  H25 UNL     1      -5.167  -0.818   2.494  1.00  0.00           H  
HETATM   93  H26 UNL     1      -3.674   5.044  -4.210  1.00  0.00           H  
HETATM   94  H27 UNL     1      -5.118   6.498  -5.337  1.00  0.00           H  
HETATM   95  H28 UNL     1      -7.896   7.183  -1.596  1.00  0.00           H  
HETATM   96  H29 UNL     1      -7.430   6.229   0.078  1.00  0.00           H  
HETATM   97  H30 UNL     1      -4.543   4.182  -0.081  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   59
CONECT    3    4
CONECT    4    5   46   68
CONECT    5    6
CONECT    6    7   32   69
CONECT    7    8   70   71
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   13   72
CONECT   13   14   15   15
CONECT   14   73
CONECT   15   16   17
CONECT   16   74
CONECT   17   18   19   19
CONECT   18   75
CONECT   19   20
CONECT   20   21   21   27
CONECT   21   22   29
CONECT   22   23   23   76
CONECT   23   24   25
CONECT   24   77
CONECT   25   26   27   27
CONECT   26   78
CONECT   27   28
CONECT   28   79
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33   80
CONECT   33   34   46   81
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   45
CONECT   38   39   82
CONECT   39   40   41   41
CONECT   40   83
CONECT   41   42   43
CONECT   42   84
CONECT   43   44   45   45
CONECT   44   85
CONECT   45   86
CONECT   46   47   87
CONECT   47   48
CONECT   48   49   49   50
CONECT   50   51   51   58
CONECT   51   52   88
CONECT   52   53   54   54
CONECT   53   89
CONECT   54   55   56
CONECT   55   90
CONECT   56   57   58   58
CONECT   57   91
CONECT   58   92
CONECT   59   60   60   67
CONECT   60   61   93
CONECT   61   62   63   63
CONECT   62   94
CONECT   63   64   65
CONECT   64   95
CONECT   65   66   67   67
CONECT   66   96
CONECT   67   97
END

HMDB0039265
     RDKit          3D
Tellimagrandin II
 97103  0  0  0  0  0  0  0  0999 V2000
   -2.1594    3.4143   -3.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    3.5983   -2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    2.9089   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    2.0440   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    2.4113   -0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    1.6741   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    2.1775   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    1.5973   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    0.8607   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    0.7286   -2.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    0.0571   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964   -0.1187   -2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787   -0.8231   -2.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9796   -0.9488   -3.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4941   -1.3801   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011   -2.1084   -1.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947   -1.2542   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694   -1.8840    0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -0.5174   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -0.4346    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.8737    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -0.8276    2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -0.3693    3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -0.3341    5.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    0.0745    3.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    0.5503    4.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629    0.0368    2.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525    0.4952    1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -1.3454    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -2.6110    0.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -0.6162   -0.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    0.2101   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   -0.2437   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -1.6013   -1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.3673   -2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.8251   -3.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -3.7726   -2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -4.3912   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -5.7036   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -6.3193    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -6.4763   -2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -7.7881   -2.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -5.8656   -3.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -6.5688   -4.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -4.5383   -3.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    0.6147   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    0.4519    0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    0.0178    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -0.2305    0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -0.1417    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    0.1449    3.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -0.0099    4.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    0.2817    5.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176   -0.4641    5.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -0.6034    6.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -0.7603    4.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -1.2055    5.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525   -0.5954    3.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    4.4938   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    5.1493   -3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    5.9849   -3.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015    6.6441   -4.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994    6.1799   -2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2826    7.0223   -2.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    5.5039   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264    5.6553    0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    4.6640   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    2.0416   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    1.6898   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    3.2672   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.2830    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    0.3298   -3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   -0.5621   -4.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698   -2.1814   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123   -2.0224    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -1.2116    2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    0.0129    5.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    0.8851    4.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4528    0.8401    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    0.2622    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.1059   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -3.8090   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -7.2660    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -8.3542   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -7.4682   -4.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -4.0757   -4.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    0.3466   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    0.4948    3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.6063    5.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -0.9165    7.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8398   -1.3449    6.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667   -0.8179    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0437   -4.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176    6.4975   -5.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8958    7.1830   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4295    6.2292    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426    4.1825   -0.0809 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 17 19  2  0
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 29 30  2  0
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 67 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3-Tri-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-b-D-glucopyranose	HMDB
Cornustannin 2	HMDB
Eugeniin	HMDB
3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoic acid	Generator
Tellimagrandin II	MeSH

Chemical Formula

C₄₁H₃₀O₂₆

Average Molecular Weight

938.6613

Monoisotopic Molecular Weight

938.102531132

IUPAC Name

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

Traditional Name

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

CAS Registry Number

58970-75-5

SMILES

OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2

InChI Key

JCGHAEBIBSEQAD-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
P-hydroxybenzoic acid alkyl ester
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
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Lactone
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a hydrolyzable tannin (CPD-8949 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039265)

Cellular substructure

Membrane (HMDB: HMDB0039265)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039265)

Source

Exogenous

Food

Food (HMDB: HMDB0039265)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Animal

Animal (HMDB: HMDB0039265)

Process

Not Available

Role

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	1.19 g/L	ALOGPS
logP	3.32	ALOGPS
logP	4.26	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.29	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	444.18 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	213.83 m³·mol⁻¹	ChemAxon
Polarizability	83.68 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	280.876	30932474
DeepCCS	[M-H]-	278.981	30932474
DeepCCS	[M-2H]-	312.986	30932474
DeepCCS	[M+Na]+	287.005	30932474
AllCCS	[M+H]+	274.0	32859911
AllCCS	[M+H-H2O]+	274.4	32859911
AllCCS	[M+NH4]+	273.6	32859911
AllCCS	[M+Na]+	273.5	32859911
AllCCS	[M-H]-	279.1	32859911
AllCCS	[M+Na-2H]-	282.7	32859911
AllCCS	[M+HCOO]-	286.6	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tellimagrandin II 10V, Positive-QTOF	splash10-0g4i-0902001302-8ed9d8fb1bc0d0278fd0	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tellimagrandin II 20V, Positive-QTOF	splash10-0uk9-0901000101-7395f2b23933bc99ab8b	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tellimagrandin II 40V, Positive-QTOF	splash10-0fk9-0952100000-d44b5fbdac0f2ace8339	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tellimagrandin II 10V, Negative-QTOF	splash10-014r-0900000503-c9595fe6e3d7e9b886ab	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tellimagrandin II 20V, Negative-QTOF	splash10-014i-0902010100-46fc02bcc3ad7c081794	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tellimagrandin II 40V, Negative-QTOF	splash10-014i-0911000000-38d0e5cf8a1945947074	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tellimagrandin II 10V, Positive-QTOF	splash10-00ri-0200020419-9ed34a94f9a4008505be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tellimagrandin II 20V, Positive-QTOF	splash10-0f8i-1900010362-c6b92cd030e5a51af58c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tellimagrandin II 40V, Positive-QTOF	splash10-102j-3902042232-07e492047964a4dd4ce4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tellimagrandin II 10V, Negative-QTOF	splash10-014r-0600000907-4b9c3a68a2de7cb92780	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tellimagrandin II 20V, Negative-QTOF	splash10-0gdi-0901010133-7cc0b2600d3c48e0106b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tellimagrandin II 40V, Negative-QTOF	splash10-00ov-5700011290-38242e0ee54bd6ce7d92	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tellimagrandin II

METLIN ID

Not Available

PubChem Compound

151590

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 Tellimagrandin II (HMDB0039265)

MOL for HMDB0039265 (Tellimagrandin II)

3D MOL for HMDB0039265 (Tellimagrandin II)

3D SDF for HMDB0039265 (Tellimagrandin II)

3D-SDF for HMDB0039265 (Tellimagrandin II)

PDB for HMDB0039265 (Tellimagrandin II)

3D PDB for HMDB0039265 (Tellimagrandin II)

SMILES for HMDB0039265 (Tellimagrandin II)

INCHI for HMDB0039265 (Tellimagrandin II)

Structure for HMDB0039265 (Tellimagrandin II)

3D Structure for HMDB0039265 (Tellimagrandin II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra