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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:40:07 UTC

Update Date

2022-03-07 02:56:08 UTC

HMDB ID

HMDB0039271

Secondary Accession Numbers

HMDB39271

Metabolite Identification

Common Name

Granatin A

Description

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

Structure

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

  Mrv0541 09121200402D          

 56 63  0  0  0  0            999 V2000
   -2.9001    4.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    4.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    4.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    4.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    4.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732    3.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -0.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -1.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    1.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    0.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -1.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    1.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -4.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -4.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -2.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -2.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -4.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -4.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -3.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -3.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -3.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 41  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 52  2  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 53  2  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  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
 46 55  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 55  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0039271
     RDKit          3D
Granatin A
 80 87  0  0  0  0  0  0  0  0999 V2000
   -1.9318   -1.8794    2.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -1.4688    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -1.2602    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.4424   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.1048    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    0.4189    1.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    1.7613    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    2.4101    1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    1.5442    2.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    1.5695    1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    1.9010    2.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    1.2838    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    2.4450    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    2.4627   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    3.6428   -1.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186    1.2620   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    1.2678   -3.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642    0.0957   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -1.0487   -2.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    0.0851   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805   -1.2818    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -1.7861    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -3.1525    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -4.0257    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -5.3659    1.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -3.5289    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154   -4.3270    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -2.1973    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084   -1.7134   -0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -1.1223    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -1.5448    2.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    1.8882    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    1.4591    0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    1.7848    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    2.2314    2.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    1.6853    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452    2.5890    1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5611    2.5699    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646    3.5052    1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9177    1.6123   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2239    1.5649   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817    0.6821   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870    0.7372   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -0.2333   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.2889    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957   -2.1154    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -2.0135   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040   -2.4250    0.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -1.4580   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130   -2.3352   -2.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4342   -0.2517   -1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648   -0.9438   -1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104    0.0162   -2.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -1.9323   -2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    0.9676   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    1.5322   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -0.8836   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627    0.5978    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    2.1385    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    3.2528    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    2.9376    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    3.4214    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178    3.6480   -2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543    0.5351   -3.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -1.1447   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -3.6059    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -5.6761    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -5.2972    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641   -2.3513   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    2.9118    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    3.3788    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4157    3.5226    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4695    0.8602   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.3363   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -2.8115    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -3.1403   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    0.9271   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781   -2.7425   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    1.0098   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    2.4473   -1.3330 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  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 22 30  1  0
 30 31  2  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 52 54  1  0
 32 55  1  0
 55 56  1  0
 45  2  1  0
 55  4  1  0
 30  5  1  0
 43 36  1  0
 52 44  1  0
 20 12  1  0
 28 21  1  0
 51 42  1  0
  4 57  1  0
  5 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
 13 62  1  0
 15 63  1  0
 17 64  1  0
 19 65  1  0
 23 66  1  0
 25 67  1  0
 27 68  1  0
 29 69  1  0
 32 70  1  0
 37 71  1  0
 39 72  1  0
 41 73  1  0
 44 74  1  0
 46 75  1  0
 50 76  1  0
 53 77  1  0
 54 78  1  0
 55 79  1  0
 56 80  1  0
M  END

  Mrv0541 09121200402D          

 56 63  0  0  0  0            999 V2000
   -2.9001    4.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039271

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C2OC(=O)C3=CC(O)=C(O)C4=C3C3C(=CC(=O)C(O)(O4)C3(O)O)C(=O)OC1C1OC2COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O22/c35-10-1-6-15(23(43)20(10)40)16-7(2-11(36)21(41)24(16)44)30(46)52-5-13-26-25(45)29(28(53-13)19(6)39)55-32(48)9-4-14(38)34(51)33(49,50)18(9)17-8(31(47)54-26)3-12(37)22(42)27(17)56-34/h1-4,13,18,25-26,28-29,35-37,40-45,49-51H,5H2

> <INCHI_KEY>
BEAQEKRAXFQCBO-UHFFFAOYSA-N

> <FORMULA>
C34H24O22

> <MOLECULAR_WEIGHT>
784.5412

> <EXACT_MASS>
784.075922452

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
67.8441386588409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4,6,8,10(15),11,13,23,25,27,33-decaene-3,16,22,32,35-pentone

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.12973378133333363

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.042206314139823

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.647659921032537

> <JCHEM_PKA_STRONGEST_BASIC>
-5.554710182617868

> <JCHEM_POLAR_SURFACE_AREA>
374.26000000000005

> <JCHEM_REFRACTIVITY>
173.5867

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4,6,8,10(15),11,13,23,25,27,33-decaene-3,16,22,32,35-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039271
     RDKit          3D
Granatin A
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 43 36  1  0
 52 44  1  0
 20 12  1  0
 28 21  1  0
 51 42  1  0
  4 57  1  0
  5 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
 13 62  1  0
 15 63  1  0
 17 64  1  0
 19 65  1  0
 23 66  1  0
 25 67  1  0
 27 68  1  0
 29 69  1  0
 32 70  1  0
 37 71  1  0
 39 72  1  0
 41 73  1  0
 44 74  1  0
 46 75  1  0
 50 76  1  0
 53 77  1  0
 54 78  1  0
 55 79  1  0
 56 80  1  0
M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  O   UNK     0      -5.414   8.890   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.149   7.305   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.381   6.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.029   4.929   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.709   4.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.388   5.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.740   6.690   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.508   8.010   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.213   7.834   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.804   6.690   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.892   5.193   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.572   4.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.748   5.281   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.396   9.154   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.484   7.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.748   6.778   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.068   7.482   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.790   7.042   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.885  -0.352   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.477  -1.231   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.420  -0.175   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.012   0.176   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.131  -1.144   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.012  -2.376   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.558   2.376   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.061   2.729   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.005   1.672   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.740   0.264   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.244  -0.087   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.364  -1.320   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.804  -2.816   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.012  -4.048   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.332  -5.017   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.452   1.232   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.044   1.408   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.220   2.992   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.804   3.169   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.924  -8.890   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.044  -7.657   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.484  -6.337   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.220  -4.929   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.804  -5.017   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.948  -3.961   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.005  -2.640   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.589  -3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.293  -4.577   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.790  -4.753   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.269  -4.136   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.740  -5.369   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.061  -5.193   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.156  -9.154   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.540  -7.745   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.420  -6.514   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.917  -6.866   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.237  -5.985   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.206  -7.129   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7   11                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   15                                                  
CONECT   11    6   10   12                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12   16                                                       
CONECT   14   15                                                            
CONECT   15   10   14   16                                                  
CONECT   16   13   15   17                                                  
CONECT   17   16                                                            
CONECT   18    3                                                            
CONECT   19   20                                                            
CONECT   20   19   21   44                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26    5   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   23   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32                                                            
CONECT   34   29   35                                                       
CONECT   35   22   34   36                                                  
CONECT   36   12   35   37                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   38   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   32   40   42                                                  
CONECT   42   41   43   53                                                  
CONECT   43   42   44   49                                                  
CONECT   44   20   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   43   48   50   55                                             
CONECT   50   49                                                            
CONECT   51   52                                                            
CONECT   52   39   51   53                                                  
CONECT   53   42   52   54                                                  
CONECT   54   53   55                                                       
CONECT   55   46   49   54   56                                             
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

COMPND    HMDB0039271
HETATM    1  O1  UNL     1      -1.932  -1.879   2.039  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.922  -1.469   0.818  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.783  -1.260   0.185  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.213  -0.442  -0.127  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.223  -0.105   0.949  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.416   0.419   1.966  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.301   1.761   1.703  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.593   2.410   1.771  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.595   1.544   2.319  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.961   1.569   1.930  1.00  0.00           C  
HETATM   11  O5  UNL     1       4.750   1.901   2.860  1.00  0.00           O  
HETATM   12  C7  UNL     1       4.559   1.284   0.665  1.00  0.00           C  
HETATM   13  C8  UNL     1       5.050   2.445   0.018  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.569   2.463  -1.242  1.00  0.00           C  
HETATM   15  O6  UNL     1       6.039   3.643  -1.833  1.00  0.00           O  
HETATM   16  C10 UNL     1       5.619   1.262  -1.936  1.00  0.00           C  
HETATM   17  O7  UNL     1       6.136   1.268  -3.213  1.00  0.00           O  
HETATM   18  C11 UNL     1       5.164   0.096  -1.366  1.00  0.00           C  
HETATM   19  O8  UNL     1       5.248  -1.049  -2.145  1.00  0.00           O  
HETATM   20  C12 UNL     1       4.634   0.085  -0.055  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.381  -1.282   0.446  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.274  -1.786   1.078  1.00  0.00           C  
HETATM   23  C15 UNL     1       3.277  -3.152   1.435  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.315  -4.026   1.197  1.00  0.00           C  
HETATM   25  O9  UNL     1       4.245  -5.366   1.578  1.00  0.00           O  
HETATM   26  C17 UNL     1       5.414  -3.529   0.575  1.00  0.00           C  
HETATM   27  O10 UNL     1       6.515  -4.327   0.291  1.00  0.00           O  
HETATM   28  C18 UNL     1       5.442  -2.197   0.214  1.00  0.00           C  
HETATM   29  O11 UNL     1       6.608  -1.713  -0.421  1.00  0.00           O  
HETATM   30  C19 UNL     1       2.061  -1.122   1.516  1.00  0.00           C  
HETATM   31  O12 UNL     1       1.636  -1.545   2.694  1.00  0.00           O  
HETATM   32  C20 UNL     1      -0.586   1.888   0.492  1.00  0.00           C  
HETATM   33  O13 UNL     1      -1.840   1.459   0.848  1.00  0.00           O  
HETATM   34  C21 UNL     1      -2.956   1.785   1.480  1.00  0.00           C  
HETATM   35  O14 UNL     1      -3.062   2.231   2.711  1.00  0.00           O  
HETATM   36  C22 UNL     1      -4.300   1.685   0.867  1.00  0.00           C  
HETATM   37  C23 UNL     1      -5.245   2.589   1.311  1.00  0.00           C  
HETATM   38  C24 UNL     1      -6.561   2.570   0.856  1.00  0.00           C  
HETATM   39  O15 UNL     1      -7.465   3.505   1.340  1.00  0.00           O  
HETATM   40  C25 UNL     1      -6.918   1.612  -0.066  1.00  0.00           C  
HETATM   41  O16 UNL     1      -8.224   1.565  -0.539  1.00  0.00           O  
HETATM   42  C26 UNL     1      -5.982   0.682  -0.536  1.00  0.00           C  
HETATM   43  C27 UNL     1      -4.687   0.737  -0.062  1.00  0.00           C  
HETATM   44  C28 UNL     1      -3.706  -0.233  -0.635  1.00  0.00           C  
HETATM   45  C29 UNL     1      -3.291  -1.289   0.294  1.00  0.00           C  
HETATM   46  C30 UNL     1      -4.296  -2.115   0.632  1.00  0.00           C  
HETATM   47  C31 UNL     1      -5.554  -2.014  -0.133  1.00  0.00           C  
HETATM   48  O17 UNL     1      -6.604  -2.425   0.413  1.00  0.00           O  
HETATM   49  C32 UNL     1      -5.644  -1.458  -1.494  1.00  0.00           C  
HETATM   50  O18 UNL     1      -6.113  -2.335  -2.438  1.00  0.00           O  
HETATM   51  O19 UNL     1      -6.434  -0.252  -1.462  1.00  0.00           O  
HETATM   52  C33 UNL     1      -4.265  -0.944  -1.851  1.00  0.00           C  
HETATM   53  O20 UNL     1      -4.410   0.016  -2.861  1.00  0.00           O  
HETATM   54  O21 UNL     1      -3.418  -1.932  -2.275  1.00  0.00           O  
HETATM   55  C34 UNL     1      -0.124   0.968  -0.644  1.00  0.00           C  
HETATM   56  O22 UNL     1       1.113   1.532  -1.065  1.00  0.00           O  
HETATM   57  H1  UNL     1       0.829  -0.884  -0.969  1.00  0.00           H  
HETATM   58  H2  UNL     1       1.863   0.598   0.414  1.00  0.00           H  
HETATM   59  H3  UNL     1      -0.374   2.139   2.553  1.00  0.00           H  
HETATM   60  H4  UNL     1       1.517   3.253   2.526  1.00  0.00           H  
HETATM   61  H5  UNL     1       1.936   2.938   0.854  1.00  0.00           H  
HETATM   62  H6  UNL     1       5.078   3.421   0.550  1.00  0.00           H  
HETATM   63  H7  UNL     1       6.418   3.648  -2.757  1.00  0.00           H  
HETATM   64  H8  UNL     1       6.254   0.535  -3.852  1.00  0.00           H  
HETATM   65  H9  UNL     1       5.587  -1.145  -3.050  1.00  0.00           H  
HETATM   66  H10 UNL     1       2.412  -3.606   1.944  1.00  0.00           H  
HETATM   67  H11 UNL     1       3.410  -5.676   2.033  1.00  0.00           H  
HETATM   68  H12 UNL     1       6.466  -5.297   0.567  1.00  0.00           H  
HETATM   69  H13 UNL     1       7.364  -2.351  -0.590  1.00  0.00           H  
HETATM   70  H14 UNL     1      -0.517   2.912   0.082  1.00  0.00           H  
HETATM   71  H15 UNL     1      -5.022   3.379   2.050  1.00  0.00           H  
HETATM   72  H16 UNL     1      -8.416   3.523   1.037  1.00  0.00           H  
HETATM   73  H17 UNL     1      -8.469   0.860  -1.213  1.00  0.00           H  
HETATM   74  H18 UNL     1      -2.857   0.336  -1.066  1.00  0.00           H  
HETATM   75  H19 UNL     1      -4.137  -2.811   1.439  1.00  0.00           H  
HETATM   76  H20 UNL     1      -6.537  -3.140  -2.053  1.00  0.00           H  
HETATM   77  H21 UNL     1      -4.396   0.927  -2.526  1.00  0.00           H  
HETATM   78  H22 UNL     1      -3.578  -2.742  -1.699  1.00  0.00           H  
HETATM   79  H23 UNL     1      -0.760   1.010  -1.494  1.00  0.00           H  
HETATM   80  H24 UNL     1       0.897   2.447  -1.333  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   45
CONECT    3    4
CONECT    4    5   55   57
CONECT    5    6   30   58
CONECT    6    7
CONECT    7    8   32   59
CONECT    8    9   60   61
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   20
CONECT   13   14   62
CONECT   14   15   16   16
CONECT   15   63
CONECT   16   17   18
CONECT   17   64
CONECT   18   19   20   20
CONECT   19   65
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   30
CONECT   23   24   24   66
CONECT   24   25   26
CONECT   25   67
CONECT   26   27   28   28
CONECT   27   68
CONECT   28   29
CONECT   29   69
CONECT   30   31   31
CONECT   32   33   55   70
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   37   43
CONECT   37   38   71
CONECT   38   39   40   40
CONECT   39   72
CONECT   40   41   42
CONECT   41   73
CONECT   42   43   43   51
CONECT   43   44
CONECT   44   45   52   74
CONECT   45   46   46
CONECT   46   47   75
CONECT   47   48   48   49
CONECT   49   50   51   52
CONECT   50   76
CONECT   52   53   54
CONECT   53   77
CONECT   54   78
CONECT   55   56   79
CONECT   56   80
END

HMDB0039271
     RDKit          3D
Granatin A
 80 87  0  0  0  0  0  0  0  0999 V2000
   -1.9318   -1.8794    2.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -1.4688    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -1.2602    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.4424   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.1048    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    0.4189    1.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    1.7613    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    2.4101    1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    1.5442    2.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    1.5695    1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    1.9010    2.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    1.2838    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    2.4450    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    2.4627   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    3.6428   -1.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186    1.2620   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    1.2678   -3.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642    0.0957   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -1.0487   -2.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    0.0851   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805   -1.2818    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -1.7861    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -3.1525    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -4.0257    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -5.3659    1.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -3.5289    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154   -4.3270    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -2.1973    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084   -1.7134   -0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -1.1223    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -1.5448    2.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    1.8882    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    1.4591    0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    1.7848    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    2.2314    2.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    1.6853    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452    2.5890    1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5611    2.5699    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646    3.5052    1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9177    1.6123   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2239    1.5649   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817    0.6821   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870    0.7372   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -0.2333   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.2889    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957   -2.1154    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -2.0135   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040   -2.4250    0.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -1.4580   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130   -2.3352   -2.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4342   -0.2517   -1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648   -0.9438   -1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104    0.0162   -2.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -1.9323   -2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    0.9676   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    1.5322   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -0.8836   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627    0.5978    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    2.1385    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    3.2528    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    2.9376    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    3.4214    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178    3.6480   -2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543    0.5351   -3.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -1.1447   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -3.6059    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -5.6761    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -5.2972    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641   -2.3513   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    2.9118    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    3.3788    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4157    3.5226    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4695    0.8602   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.3363   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -2.8115    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -3.1403   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    0.9271   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781   -2.7425   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    1.0098   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    2.4473   -1.3330 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  1  0
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 12 13  2  0
 13 14  1  0
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  7 32  1  0
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 45  2  1  0
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 30  5  1  0
 43 36  1  0
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 28 21  1  0
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  4 57  1  0
  5 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
 13 62  1  0
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 50 76  1  0
 53 77  1  0
 54 78  1  0
 55 79  1  0
 56 80  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,6-(S)-Hexahydroxydiphenoyl-2,4-(S)-dehydrohexahydroxydiphenoyl-b-D-glucopyranose	HMDB

Chemical Formula

C₃₄H₂₄O₂₂

Average Molecular Weight

784.5412

Monoisotopic Molecular Weight

784.075922452

IUPAC Name

6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4,6,8,10(15),11,13,23,25,27,33-decaene-3,16,22,32,35-pentone

Traditional Name

CAS Registry Number

73683-70-2

SMILES

OC1C2OC(=O)C3=CC(O)=C(O)C4=C3C3C(=CC(=O)C(O)(O4)C3(O)O)C(=O)OC1C1OC2COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C1=O

InChI Identifier

InChI=1S/C34H24O22/c35-10-1-6-15(23(43)20(10)40)16-7(2-11(36)21(41)24(16)44)30(46)52-5-13-26-25(45)29(28(53-13)19(6)39)55-32(48)9-4-14(38)34(51)33(49,50)18(9)17-8(31(47)54-26)3-12(37)22(42)27(17)56-34/h1-4,13,18,25-26,28-29,35-37,40-45,49-51H,5H2

InChI Key

BEAQEKRAXFQCBO-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
Gallic acid or derivatives
Dihydroxybenzoic acid
Chromane
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Monosaccharide
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Lactone
Ketone
Polyol
Carbonyl hydrate
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039271)
Cytoplasm (HMDB: HMDB0039271)

Source

Exogenous

Exogenous (HMDB: HMDB0039271)

Food

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Biological role

Anti hepatotoxic (HMDB: HMDB0039271)
Anti peroxidant (HMDB: HMDB0039271)

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	13.4 g/L	ALOGPS
logP	1.48	ALOGPS
logP	0.13	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	5.65	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	374.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	173.59 m³·mol⁻¹	ChemAxon
Polarizability	67.84 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	254.077	30932474
DeepCCS	[M-H]-	252.306	30932474
DeepCCS	[M-2H]-	286.339	30932474
DeepCCS	[M+Na]+	260.15	30932474
AllCCS	[M+H]+	251.2	32859911
AllCCS	[M+H-H2O]+	250.9	32859911
AllCCS	[M+NH4]+	251.5	32859911
AllCCS	[M+Na]+	251.6	32859911
AllCCS	[M-H]-	257.3	32859911
AllCCS	[M+Na-2H]-	260.4	32859911
AllCCS	[M+HCOO]-	263.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Granatin A	OC1C2OC(=O)C3=CC(O)=C(O)C4=C3C3C(=CC(=O)C(O)(O4)C3(O)O)C(=O)OC1C1OC2COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C1=O	8075.2	Standard polar	33892256
Granatin A	OC1C2OC(=O)C3=CC(O)=C(O)C4=C3C3C(=CC(=O)C(O)(O4)C3(O)O)C(=O)OC1C1OC2COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C1=O	5736.8	Standard non polar	33892256
Granatin A	OC1C2OC(=O)C3=CC(O)=C(O)C4=C3C3C(=CC(=O)C(O)(O4)C3(O)O)C(=O)OC1C1OC2COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C1=O	7011.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0009100300-eaccb3ee6bc4d93d3733	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Granatin A GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granatin A 10V, Positive-QTOF	splash10-00kr-0000000900-dd3e35bc1aad59d63309	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granatin A 20V, Positive-QTOF	splash10-0670-0000000900-6073be2d323d480a886d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granatin A 40V, Positive-QTOF	splash10-0aos-0000003900-af41fe859801074b984b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granatin A 10V, Negative-QTOF	splash10-001i-0000000900-a1f72fe98a9149ebff25	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granatin A 20V, Negative-QTOF	splash10-00lr-0000000900-83433d3f85de78b517f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granatin A 40V, Negative-QTOF	splash10-0a6r-1004401900-a2788a8e874bb060a303	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granatin A 10V, Positive-QTOF	splash10-000i-0000000900-de442c2a56e9c3f72fff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granatin A 20V, Positive-QTOF	splash10-000i-0000000900-d49084bb29524508b33e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granatin A 40V, Positive-QTOF	splash10-000f-0002000900-8ed8dc5aac80260075b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granatin A 10V, Negative-QTOF	splash10-001i-0000000900-715adbe5e45dda954215	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granatin A 20V, Negative-QTOF	splash10-001i-0000000900-83fc15aa61a277db1aa9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granatin A 40V, Negative-QTOF	splash10-0560-0000001900-0bb8531c842088da64b7	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB018813

KNApSAcK ID

Not Available

Chemspider ID

35014772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Granatin A

METLIN ID

Not Available

PubChem Compound

131752596

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 Granatin A (HMDB0039271)

MOL for HMDB0039271 (Granatin A)

3D MOL for HMDB0039271 (Granatin A)

3D SDF for HMDB0039271 (Granatin A)

3D-SDF for HMDB0039271 (Granatin A)

PDB for HMDB0039271 (Granatin A)

3D PDB for HMDB0039271 (Granatin A)

SMILES for HMDB0039271 (Granatin A)

INCHI for HMDB0039271 (Granatin A)

Structure for HMDB0039271 (Granatin A)

3D Structure for HMDB0039271 (Granatin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra