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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:37:38 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039244

Secondary Accession Numbers

HMDB39244

Metabolite Identification

Common Name

1-O-Galloylpedunculagin

Description

1-O-Galloylpedunculagin 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. 1-O-Galloylpedunculagin is found, on average, in the highest concentration within cloves (Syzygium aromaticum). 1-O-Galloylpedunculagin has also been detected, but not quantified in, a few different foods, such as fruits, red raspberries (Rubus idaeus), and strawberries (Fragaria X ananassa). This could make 1-O-galloylpedunculagin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-O-Galloylpedunculagin.

Structure

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


  Mrv1652307301920082D          

 67 74  0  0  0  0            999 V2000
    5.7041   -1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -2.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3476   -4.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811   -7.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -7.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -1.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   -4.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -6.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   -6.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -5.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5240   -1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039   -4.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869   -7.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -7.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817   -5.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9511   -6.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -5.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991   -5.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748   -7.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5569   -6.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -7.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -4.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -4.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2323   -3.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -6.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -5.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -4.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -3.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551   -0.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1706   -3.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650   -4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047   -8.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -8.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -3.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8328   -1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553   -6.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9805   -8.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -8.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -5.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0332   -6.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448   -6.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -7.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2285   -4.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173   -5.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315   -3.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -3.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183   -5.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -5.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -4.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -2.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27 17  2  0  0  0  0
 28 18  2  0  0  0  0
 29 20  2  0  0  0  0
 29 25  1  0  0  0  0
 30 21  2  0  0  0  0
 30 26  1  0  0  0  0
 31 22  2  0  0  0  0
 31 27  1  0  0  0  0
 32 23  2  0  0  0  0
 32 28  1  0  0  0  0
 33 19  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36  8  1  0  0  0  0
 37  9  1  0  0  0  0
 38 10  1  0  0  0  0
 39 11  1  0  0  0  0
 40 12  1  0  0  0  0
 41 35  1  0  0  0  0
 42 13  1  0  0  0  0
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 46 17  1  0  0  0  0
 47 18  1  0  0  0  0
 48 24  1  0  0  0  0
 49 25  1  0  0  0  0
 50 26  1  0  0  0  0
 51 27  1  0  0  0  0
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 53 29  1  0  0  0  0
 54 30  1  0  0  0  0
 55 31  1  0  0  0  0
 56 32  1  0  0  0  0
 57 36  2  0  0  0  0
 58 37  2  0  0  0  0
 59 38  2  0  0  0  0
 60 39  2  0  0  0  0
 61 40  2  0  0  0  0
 62  7  1  0  0  0  0
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 63 41  1  0  0  0  0
 64 33  1  0  0  0  0
 64 38  1  0  0  0  0
 65 34  1  0  0  0  0
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 66 35  1  0  0  0  0
 66 40  1  0  0  0  0
 67 36  1  0  0  0  0
 67 41  1  0  0  0  0
M  END

HMDB0039244
     RDKit          3D
1-O-Galloylpedunculagin
 95102  0  0  0  0  0  0  0  0999 V2000
   -0.0564    3.4007    2.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757    3.5106    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    2.6276    0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    1.5779    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    1.8827   -0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    1.0124   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    1.2260   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    0.3739   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -0.1688   -2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.1061   -3.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   -0.9616   -2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958   -1.2341   -3.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738   -1.9551   -3.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2430   -2.1827   -4.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -2.4196   -2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040   -3.1501   -2.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0344   -2.1788   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -2.6933    0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -1.4403   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767   -1.2569    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -1.5776    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -1.4399    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664   -0.9994    2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -0.8903    4.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702   -0.6770    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -0.2327    3.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547   -0.8048    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839   -0.4616    0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -2.0224   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -3.2585   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -1.3661   -1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -0.4250   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -0.7700   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -1.3170   -1.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -2.5219   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -3.5565   -1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -2.7857    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   -3.7443    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -4.0478    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -4.9982    2.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -3.4382    2.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663   -3.7353    3.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -2.5065    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121   -1.8637    2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666   -2.1602    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3502   -0.1260   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499    0.5301   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6562    0.0988   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5179    0.8561   -2.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9493   -1.0616   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2702   -1.5318   -1.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416   -1.7638   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949   -2.9135    0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    0.5101   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    1.1111   -2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    0.5257   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    0.2444    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    4.5562    1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    4.6802    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    5.6772    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    5.7880   -0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    6.5351    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    7.5487    2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    6.4357    2.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    7.3208    3.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    5.4295    2.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    1.6169    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    1.4203   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    1.1126    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    2.3186   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102   -0.8603   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184   -1.8608   -5.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5879   -3.3375   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115   -3.2216    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -1.7255    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -0.5668    4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926    0.0199    3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460   -0.1328    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.5859   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.5933   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -4.2568    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -5.4667    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -3.3637    4.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -2.0159    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    1.4636   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4791    0.6313   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
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 67 95  1  0
M  END


  Mrv1652307301920082D          

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 67 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039244

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2

> <INCHI_KEY>
SWRFKGRMQVLMKA-UHFFFAOYSA-N

> <FORMULA>
C41H28O26

> <MOLECULAR_WEIGHT>
936.6454

> <EXACT_MASS>
936.086881068

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
81.72459838128022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
3.538439292333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.6892128087559275

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.250785186392633

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1733818883958

> <JCHEM_POLAR_SURFACE_AREA>
444.1800000000001

> <JCHEM_REFRACTIVITY>
212.90330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039244
     RDKit          3D
1-O-Galloylpedunculagin
 95102  0  0  0  0  0  0  0  0999 V2000
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    1.4156    1.0124   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    1.2260   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2702   -1.5318   -1.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4949   -2.9135    0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    0.5101   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    1.1111   -2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    0.5257   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    0.2444    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    4.5562    1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    4.6802    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    5.6772    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    5.7880   -0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    6.5351    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    7.5487    2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    6.4357    2.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    7.3208    3.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    5.4295    2.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5572    1.4203   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    1.1126    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0102   -0.8603   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184   -1.8608   -5.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5879   -3.3375   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115   -3.2216    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -1.7255    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -0.5668    4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926    0.0199    3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460   -0.1328    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.5859   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.5933   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -4.2568    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -5.4667    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -3.3637    4.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -2.0159    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    1.4636   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4791    0.6313   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9469   -1.0356   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4274   -3.2119   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -0.1032    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    4.0314   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703    6.5155    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8194    8.1724    2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    7.2012    4.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    5.4009    3.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0      10.648  -2.038   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.942  -4.689   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.449  -8.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.031 -13.332   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.234 -13.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.583  -8.190   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.519  -6.488   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.029  -3.448   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.028  -8.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.371 -11.831   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.321 -11.912   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.496  -9.430   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.178  -1.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.473  -4.519   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.674  -9.006   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.162 -14.378   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.615 -14.563   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.053  -8.360   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.236  -7.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.833 -10.195   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.842 -11.374   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.790 -12.081   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.878 -10.841   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.091  -3.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.478 -10.534   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.633 -13.921   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.085 -14.732   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.435  -9.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.058 -11.128   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.973 -12.419   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.172 -13.492   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.347 -11.011   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.618  -8.751   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.088  -8.920   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.175  -7.680   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.499  -3.618   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.367  -7.276   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.887 -11.420   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.394 -10.032   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.557  -8.806   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.793  -6.269   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.796  -0.457   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.385  -5.759   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      20.095  -8.412   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.822 -15.880   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.528 -15.803   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.140  -7.119   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.621  -2.939   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      19.703 -11.467   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.764 -14.967   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.467 -16.143   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.096  -9.940   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      16.862 -12.655   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      17.444 -11.963   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.642 -13.662   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       1.729 -12.421   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.586  -2.378   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.515  -6.250   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.075 -12.728   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.027  -9.261   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.939 -10.501   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      14.059  -6.464   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.324  -6.100   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.861 -10.271   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.470 -10.331   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.645  -7.850   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       7.881  -5.029   0.000  0.00  0.00           O+0
CONECT    1    8   13                                                       
CONECT    2    8   14                                                       
CONECT    3    9   15                                                       
CONECT    4   10   16                                                       
CONECT    5   11   17                                                       
CONECT    6   12   18                                                       
CONECT    7   19   62                                                       
CONECT    8    1    2   36                                                  
CONECT    9    3   20   37                                                  
CONECT   10    4   21   38                                                  
CONECT   11    5   22   39                                                  
CONECT   12    6   23   40                                                  
CONECT   13    1   24   42                                                  
CONECT   14    2   24   43                                                  
CONECT   15    3   25   44                                                  
CONECT   16    4   26   45                                                  
CONECT   17    5   27   46                                                  
CONECT   18    6   28   47                                                  
CONECT   19    7   33   63                                                  
CONECT   20    9   21   29                                                  
CONECT   21   10   20   30                                                  
CONECT   22   11   23   31                                                  
CONECT   23   12   22   32                                                  
CONECT   24   13   14   48                                                  
CONECT   25   15   29   49                                                  
CONECT   26   16   30   50                                                  
CONECT   27   17   31   51                                                  
CONECT   28   18   32   52                                                  
CONECT   29   20   25   53                                                  
CONECT   30   21   26   54                                                  
CONECT   31   22   27   55                                                  
CONECT   32   23   28   56                                                  
CONECT   33   19   34   64                                                  
CONECT   34   33   35   65                                                  
CONECT   35   34   41   66                                                  
CONECT   36    8   57   67                                                  
CONECT   37    9   58   62                                                  
CONECT   38   10   59   64                                                  
CONECT   39   11   60   65                                                  
CONECT   40   12   61   66                                                  
CONECT   41   35   63   67                                                  
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62    7   37                                                       
CONECT   63   19   41                                                       
CONECT   64   33   38                                                       
CONECT   65   34   39                                                       
CONECT   66   35   40                                                       
CONECT   67   36   41                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

COMPND    HMDB0039244
HETATM    1  O1  UNL     1      -0.056   3.401   2.355  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.976   3.511   1.507  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.984   2.628   0.464  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.040   1.578   0.231  1.00  0.00           C  
HETATM    5  O3  UNL     1       0.509   1.883  -0.993  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.416   1.012  -1.518  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.848   1.226  -0.977  1.00  0.00           C  
HETATM    8  O4  UNL     1       3.627   0.374  -1.617  1.00  0.00           O  
HETATM    9  C5  UNL     1       4.249  -0.169  -2.615  1.00  0.00           C  
HETATM   10  O5  UNL     1       3.928  -0.106  -3.860  1.00  0.00           O  
HETATM   11  C6  UNL     1       5.467  -0.962  -2.392  1.00  0.00           C  
HETATM   12  C7  UNL     1       6.296  -1.234  -3.474  1.00  0.00           C  
HETATM   13  C8  UNL     1       7.474  -1.955  -3.396  1.00  0.00           C  
HETATM   14  O6  UNL     1       8.243  -2.183  -4.521  1.00  0.00           O  
HETATM   15  C9  UNL     1       7.818  -2.420  -2.144  1.00  0.00           C  
HETATM   16  O7  UNL     1       9.004  -3.150  -2.043  1.00  0.00           O  
HETATM   17  C10 UNL     1       7.034  -2.179  -1.044  1.00  0.00           C  
HETATM   18  O8  UNL     1       7.473  -2.693   0.153  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.828  -1.440  -1.122  1.00  0.00           C  
HETATM   20  C12 UNL     1       5.077  -1.257   0.116  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.757  -1.578   0.384  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.288  -1.440   1.712  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.066  -0.999   2.749  1.00  0.00           C  
HETATM   24  O9  UNL     1       3.526  -0.890   4.035  1.00  0.00           O  
HETATM   25  C16 UNL     1       5.370  -0.677   2.479  1.00  0.00           C  
HETATM   26  O10 UNL     1       6.134  -0.233   3.541  1.00  0.00           O  
HETATM   27  C17 UNL     1       5.855  -0.805   1.196  1.00  0.00           C  
HETATM   28  O11 UNL     1       7.184  -0.462   0.963  1.00  0.00           O  
HETATM   29  C18 UNL     1       2.713  -2.022  -0.525  1.00  0.00           C  
HETATM   30  O12 UNL     1       2.363  -3.258  -0.270  1.00  0.00           O  
HETATM   31  O13 UNL     1       2.080  -1.366  -1.552  1.00  0.00           O  
HETATM   32  C19 UNL     1       1.024  -0.425  -1.558  1.00  0.00           C  
HETATM   33  C20 UNL     1      -0.162  -0.770  -0.734  1.00  0.00           C  
HETATM   34  O14 UNL     1      -1.260  -1.317  -1.501  1.00  0.00           O  
HETATM   35  C21 UNL     1      -1.897  -2.522  -1.168  1.00  0.00           C  
HETATM   36  O15 UNL     1      -1.832  -3.557  -1.957  1.00  0.00           O  
HETATM   37  C22 UNL     1      -2.674  -2.786   0.035  1.00  0.00           C  
HETATM   38  C23 UNL     1      -2.114  -3.744   0.929  1.00  0.00           C  
HETATM   39  C24 UNL     1      -2.705  -4.048   2.120  1.00  0.00           C  
HETATM   40  O16 UNL     1      -2.118  -4.998   2.970  1.00  0.00           O  
HETATM   41  C25 UNL     1      -3.864  -3.438   2.498  1.00  0.00           C  
HETATM   42  O17 UNL     1      -4.466  -3.735   3.698  1.00  0.00           O  
HETATM   43  C26 UNL     1      -4.433  -2.507   1.649  1.00  0.00           C  
HETATM   44  O18 UNL     1      -5.612  -1.864   2.012  1.00  0.00           O  
HETATM   45  C27 UNL     1      -3.867  -2.160   0.408  1.00  0.00           C  
HETATM   46  C28 UNL     1      -4.706  -1.281  -0.442  1.00  0.00           C  
HETATM   47  C29 UNL     1      -4.350  -0.126  -1.089  1.00  0.00           C  
HETATM   48  C30 UNL     1      -5.350   0.530  -1.830  1.00  0.00           C  
HETATM   49  C31 UNL     1      -6.656   0.099  -1.954  1.00  0.00           C  
HETATM   50  O19 UNL     1      -7.518   0.856  -2.715  1.00  0.00           O  
HETATM   51  C32 UNL     1      -6.949  -1.062  -1.285  1.00  0.00           C  
HETATM   52  O20 UNL     1      -8.270  -1.532  -1.389  1.00  0.00           O  
HETATM   53  C33 UNL     1      -6.042  -1.764  -0.544  1.00  0.00           C  
HETATM   54  O21 UNL     1      -6.495  -2.913   0.061  1.00  0.00           O  
HETATM   55  C34 UNL     1      -3.008   0.510  -1.073  1.00  0.00           C  
HETATM   56  O22 UNL     1      -2.803   1.111  -2.213  1.00  0.00           O  
HETATM   57  O23 UNL     1      -2.104   0.526  -0.116  1.00  0.00           O  
HETATM   58  C35 UNL     1      -0.782   0.244   0.149  1.00  0.00           C  
HETATM   59  C36 UNL     1      -1.988   4.556   1.652  1.00  0.00           C  
HETATM   60  C37 UNL     1      -3.000   4.680   0.716  1.00  0.00           C  
HETATM   61  C38 UNL     1      -3.968   5.677   0.846  1.00  0.00           C  
HETATM   62  O24 UNL     1      -4.989   5.788  -0.113  1.00  0.00           O  
HETATM   63  C39 UNL     1      -3.905   6.535   1.914  1.00  0.00           C  
HETATM   64  O25 UNL     1      -4.863   7.549   2.072  1.00  0.00           O  
HETATM   65  C40 UNL     1      -2.914   6.436   2.855  1.00  0.00           C  
HETATM   66  O26 UNL     1      -2.856   7.321   3.950  1.00  0.00           O  
HETATM   67  C41 UNL     1      -1.962   5.429   2.698  1.00  0.00           C  
HETATM   68  H1  UNL     1       0.677   1.617   1.063  1.00  0.00           H  
HETATM   69  H2  UNL     1       1.557   1.420  -2.585  1.00  0.00           H  
HETATM   70  H3  UNL     1       2.878   1.113   0.123  1.00  0.00           H  
HETATM   71  H4  UNL     1       3.109   2.319  -1.124  1.00  0.00           H  
HETATM   72  H5  UNL     1       6.010  -0.860  -4.451  1.00  0.00           H  
HETATM   73  H6  UNL     1       8.018  -1.861  -5.431  1.00  0.00           H  
HETATM   74  H7  UNL     1       9.588  -3.338  -2.825  1.00  0.00           H  
HETATM   75  H8  UNL     1       8.311  -3.222   0.276  1.00  0.00           H  
HETATM   76  H9  UNL     1       2.260  -1.725   1.993  1.00  0.00           H  
HETATM   77  H10 UNL     1       4.127  -0.567   4.756  1.00  0.00           H  
HETATM   78  H11 UNL     1       7.093   0.020   3.421  1.00  0.00           H  
HETATM   79  H12 UNL     1       7.846  -0.133   1.609  1.00  0.00           H  
HETATM   80  H13 UNL     1       0.646  -0.586  -2.633  1.00  0.00           H  
HETATM   81  H14 UNL     1       0.199  -1.593  -0.051  1.00  0.00           H  
HETATM   82  H15 UNL     1      -1.199  -4.257   0.596  1.00  0.00           H  
HETATM   83  H16 UNL     1      -1.264  -5.467   2.722  1.00  0.00           H  
HETATM   84  H17 UNL     1      -5.298  -3.364   4.073  1.00  0.00           H  
HETATM   85  H18 UNL     1      -6.104  -2.016   2.856  1.00  0.00           H  
HETATM   86  H19 UNL     1      -5.058   1.464  -2.348  1.00  0.00           H  
HETATM   87  H20 UNL     1      -8.479   0.631  -2.866  1.00  0.00           H  
HETATM   88  H21 UNL     1      -8.947  -1.036  -1.925  1.00  0.00           H  
HETATM   89  H22 UNL     1      -7.427  -3.212  -0.033  1.00  0.00           H  
HETATM   90  H23 UNL     1      -0.768  -0.103   1.235  1.00  0.00           H  
HETATM   91  H24 UNL     1      -3.081   4.031  -0.130  1.00  0.00           H  
HETATM   92  H25 UNL     1      -5.670   6.515   0.008  1.00  0.00           H  
HETATM   93  H26 UNL     1      -4.819   8.172   2.844  1.00  0.00           H  
HETATM   94  H27 UNL     1      -2.108   7.201   4.612  1.00  0.00           H  
HETATM   95  H28 UNL     1      -1.205   5.401   3.470  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   59
CONECT    3    4
CONECT    4    5   58   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   58   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   46
CONECT   46   47   47   53
CONECT   47   48   55
CONECT   48   49   49   86
CONECT   49   50   51
CONECT   50   87
CONECT   51   52   53   53
CONECT   52   88
CONECT   53   54
CONECT   54   89
CONECT   55   56   56   57
CONECT   57   58
CONECT   58   90
CONECT   59   60   60   67
CONECT   60   61   91
CONECT   61   62   63   63
CONECT   62   92
CONECT   63   64   65
CONECT   64   93
CONECT   65   66   67   67
CONECT   66   94
CONECT   67   95
END

HMDB0039244
     RDKit          3D
1-O-Galloylpedunculagin
 95102  0  0  0  0  0  0  0  0999 V2000
   -0.0564    3.4007    2.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757    3.5106    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    2.6276    0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    1.5779    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    1.8827   -0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    1.0124   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    1.2260   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    0.3739   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -0.1688   -2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.1061   -3.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   -0.9616   -2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958   -1.2341   -3.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738   -1.9551   -3.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2430   -2.1827   -4.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -2.4196   -2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040   -3.1501   -2.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0344   -2.1788   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -2.6933    0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -1.4403   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767   -1.2569    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -1.5776    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -1.4399    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664   -0.9994    2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -0.8903    4.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702   -0.6770    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -0.2327    3.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547   -0.8048    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839   -0.4616    0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -2.0224   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -3.2585   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -1.3661   -1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -0.4250   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -0.7700   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -1.3170   -1.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -2.5219   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -3.5565   -1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -2.7857    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   -3.7443    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -4.0478    2.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -4.9982    2.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -3.4382    2.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663   -3.7353    3.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -2.5065    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121   -1.8637    2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666   -2.1602    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062   -1.2812   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502   -0.1260   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499    0.5301   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6562    0.0988   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5179    0.8561   -2.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9493   -1.0616   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2702   -1.5318   -1.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416   -1.7638   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4949   -2.9135    0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    0.5101   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    1.1111   -2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    0.5257   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    0.2444    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    4.5562    1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    4.6802    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    5.6772    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    5.7880   -0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    6.5351    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    7.5487    2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    6.4357    2.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    7.3208    3.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    5.4295    2.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    1.6169    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    1.4203   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    1.1126    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    2.3186   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102   -0.8603   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184   -1.8608   -5.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5879   -3.3375   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115   -3.2216    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -1.7255    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -0.5668    4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926    0.0199    3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460   -0.1328    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.5859   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.5933   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -4.2568    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -5.4667    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -3.3637    4.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -2.0159    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    1.4636   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4791    0.6313   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9469   -1.0356   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4274   -3.2119   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -0.1032    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    4.0314   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703    6.5155    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8194    8.1724    2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    7.2012    4.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    5.4009    3.4697 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
 11 12  2  0
 12 13  1  0
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 15 16  1  0
 15 17  1  0
 17 18  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,8,9,12,13,14,28,29,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₄₁H₂₈O₂₆

Average Molecular Weight

936.6454

Monoisotopic Molecular Weight

936.086881068

IUPAC Name

7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

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)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12

InChI Identifier

InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2

InChI Key

SWRFKGRMQVLMKA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039244)

Cellular substructure

Membrane (HMDB: HMDB0039244)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039244)

Source

Exogenous

Food

Food (HMDB: HMDB0039244)

Fruit

Berry

Strawberry (FooDB: FOOD00083)
Red raspberry (FooDB: FOOD00162)

Fruits (FooDB: FOOD00871)

Herb and spice

Spice

Cloves (FooDB: FOOD00179)

Endogenous

Plant

Plant (HMDB: HMDB0039244)

Not Available

Nutrient (HMDB: HMDB0039244)

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	1.39 g/L	ALOGPS
logP	3.54	ChemAxon
pKa (Strongest Acidic)	7.25	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	444.18 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	212.9 m³·mol⁻¹	ChemAxon
Polarizability	81.72 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-2H]-	309.985	30932474
DeepCCS	[M+Na]+	284.004	30932474
AllCCS	[M+H]+	271.4	32859911
AllCCS	[M+H-H2O]+	271.8	32859911
AllCCS	[M+NH4]+	271.0	32859911
AllCCS	[M+Na]+	270.9	32859911
AllCCS	[M-H]-	273.5	32859911
AllCCS	[M+Na-2H]-	276.9	32859911
AllCCS	[M+HCOO]-	280.7	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 - 1-O-Galloylpedunculagin 10V, Positive-QTOF	splash10-0uk9-0902001202-500080109788c309ad40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylpedunculagin 20V, Positive-QTOF	splash10-0udi-0911000101-afea6159b2b1fb34ba21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylpedunculagin 40V, Positive-QTOF	splash10-0pi0-0769001300-9fc2c3eae5e77f751202	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylpedunculagin 10V, Negative-QTOF	splash10-014r-0900000214-6ab277291cebfe0c1cd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylpedunculagin 20V, Negative-QTOF	splash10-014i-0902011200-e07b292474cb5c3ac0b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylpedunculagin 40V, Negative-QTOF	splash10-014i-1926000200-80faae59096f27aadd2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylpedunculagin 10V, Negative-QTOF	splash10-014r-0400000809-b378806334ddcce9e747	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylpedunculagin 20V, Negative-QTOF	splash10-00p0-0902000176-e843acdf9fd4a9b7c9eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylpedunculagin 40V, Negative-QTOF	splash10-004j-5304000491-7143c02095ced55c7639	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylpedunculagin 10V, Positive-QTOF	splash10-014r-0000000709-3187c02f51e2459a3cb4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylpedunculagin 20V, Positive-QTOF	splash10-0ftr-2900000854-5e680520af859d3a199c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylpedunculagin 40V, Positive-QTOF	splash10-002o-1309010660-40456122d99b65ac2c9b	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

FDB018782

KNApSAcK ID

C00002909

Chemspider ID

398349

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

452242

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 1-O-Galloylpedunculagin (HMDB0039244)

MOL for HMDB0039244 (1-O-Galloylpedunculagin)

3D MOL for HMDB0039244 (1-O-Galloylpedunculagin)

3D SDF for HMDB0039244 (1-O-Galloylpedunculagin)

3D-SDF for HMDB0039244 (1-O-Galloylpedunculagin)

PDB for HMDB0039244 (1-O-Galloylpedunculagin)

3D PDB for HMDB0039244 (1-O-Galloylpedunculagin)

SMILES for HMDB0039244 (1-O-Galloylpedunculagin)

INCHI for HMDB0039244 (1-O-Galloylpedunculagin)

Structure for HMDB0039244 (1-O-Galloylpedunculagin)

3D Structure for HMDB0039244 (1-O-Galloylpedunculagin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra