NP-MRD: Showing NP-Card for CRM646-B (NP0003279)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 00:32:38 UTC

Updated at

2021-07-15 16:46:00 UTC

NP-MRD ID

NP0003279

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CRM646-B

Provided By

NPAtlas

Description

2-Hydroxy-4-(2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}benzoyloxy)-6-methylbenzoic acid 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. CRM646-B is found in Acremonium sp. MT70646 and Unknown-fungus sp.. Based on a literature review very few articles have been published on 2-hydroxy-4-(2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}benzoyloxy)-6-methylbenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

102104  0  0  0  0            999 V2000
    9.7606    0.7814   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388   -0.1095   -1.8495 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4472   -1.1564   -0.8236 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4426   -0.8503    0.6062 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3715    0.0004    1.1706 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2952    1.4138    0.7380 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1559    2.1538    1.4067 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8343    1.4271    1.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6351    1.4137   -0.3788 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4954    0.7079   -0.9665 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1316    1.0861   -0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7346    0.8166    0.7947 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2379    1.2550    0.8719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1884    0.9876    2.2603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6255    1.2876    2.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4634    0.4622    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -0.8711    2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -1.7976    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -3.1020    1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -4.1541    0.9378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1952   -4.5499    1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754   -5.5858    1.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0778   -5.8879    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3248   -5.2509    2.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9765   -6.8799    1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0919   -7.1125    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669   -6.8328    0.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6347   -7.5711   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -6.6060    0.5453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8835   -7.6371    1.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -5.3144    1.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8898   -5.0362    0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -1.3580   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.0283   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    0.2988   -1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    0.9066    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    2.2969   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    3.2259    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    2.7201   -1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    4.0444   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    4.5244   -2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    5.8649   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    6.2770   -3.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    6.7619   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    8.1465   -2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    8.5689   -3.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    9.0290   -2.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    6.2783   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    7.1899   -1.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    4.9541   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028    1.6063   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    1.1228   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910    0.1348   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161   -0.7016   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680    0.4749   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721   -1.7204   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615   -1.9138   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970   -1.8536    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4599   -0.4692    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -0.5475    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016   -0.0437    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307    1.9284    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    1.5800   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    2.1898    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    3.1794    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    2.1348    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.4665    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    0.9416   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    2.4820   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.4244   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    0.7224   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.1721   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    0.5240   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -0.3012    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.3424    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.6948    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081    2.3450    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    1.6418    2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -0.0921    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    2.3356    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.9488    3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -1.1962    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -3.9499   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229   -5.2892    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0274   -6.7346    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2078   -8.2029    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931   -6.6447    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -7.4864    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -7.3531   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -6.6646   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279   -8.2080    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -5.4307    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -5.3625    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999   -2.0516   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.9952   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    3.8493   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    6.6552   -4.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    5.4301   -3.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    7.0601   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610    8.9658   -2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524    6.9541   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    4.5749   -0.7609 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 18 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  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 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 36 16  1  0  0  0  0
 50 40  1  0  0  0  0
 31 20  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 62  1  0  0  0  0
  6 63  1  0  0  0  0
  7 64  1  0  0  0  0
  7 65  1  0  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  9 68  1  0  0  0  0
  9 69  1  0  0  0  0
 10 70  1  0  0  0  0
 10 71  1  0  0  0  0
 11 72  1  0  0  0  0
 11 73  1  0  0  0  0
 12 74  1  0  0  0  0
 12 75  1  0  0  0  0
 13 76  1  0  0  0  0
 13 77  1  0  0  0  0
 14 78  1  0  0  0  0
 14 79  1  0  0  0  0
 15 80  1  0  0  0  0
 15 81  1  0  0  0  0
 17 82  1  0  0  0  0
 20 83  1  6  0  0  0
 22 84  1  6  0  0  0
 26 85  1  0  0  0  0
 26 86  1  0  0  0  0
 26 87  1  0  0  0  0
 27 88  1  1  0  0  0
 28 89  1  0  0  0  0
 29 90  1  6  0  0  0
 30 91  1  0  0  0  0
 31 92  1  1  0  0  0
 32 93  1  0  0  0  0
 33 94  1  0  0  0  0
 35 95  1  0  0  0  0
 41 96  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
 47100  1  0  0  0  0
 49101  1  0  0  0  0
 50102  1  0  0  0  0
M  END

     RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
    9.7606    0.7814   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388   -0.1095   -1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   -1.1564   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426   -0.8503    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    0.0004    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4138    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1559    2.1538    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    1.4271    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    1.4137   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    0.7079   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    1.0861   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    0.8166    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    1.2550    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    0.9876    2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.2876    2.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    0.4622    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -0.8711    2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -1.7976    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -3.1020    1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -4.1541    0.9378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1952   -4.5499    1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754   -5.5858    1.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0778   -5.8879    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3248   -5.2509    2.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9765   -6.8799    1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0919   -7.1125    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669   -6.8328    0.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6347   -7.5711   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -6.6060    0.5453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8835   -7.6371    1.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -5.3144    1.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8898   -5.0362    0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -1.3580   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.0283   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    0.2988   -1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    0.9066    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    2.2969   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    3.2259    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    2.7201   -1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    4.0444   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    4.5244   -2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    5.8649   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    6.2770   -3.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    6.7619   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    8.1465   -2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    8.5689   -3.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    9.0290   -2.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    6.2783   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    7.1899   -1.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    4.9541   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028    1.6063   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    1.1228   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910    0.1348   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161   -0.7016   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680    0.4749   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721   -1.7204   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615   -1.9138   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970   -1.8536    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4599   -0.4692    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -0.5475    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016   -0.0437    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307    1.9284    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    1.5800   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    2.1898    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    3.1794    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    2.1348    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.4665    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    0.9416   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    2.4820   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.4244   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    0.7224   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.1721   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    0.5240   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -0.3012    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.3424    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.6948    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081    2.3450    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    1.6418    2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -0.0921    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    2.3356    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.9488    3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -1.1962    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -3.9499   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229   -5.2892    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0274   -6.7346    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2078   -8.2029    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931   -6.6447    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -7.4864    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -7.3531   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -6.6646   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279   -8.2080    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -5.4307    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -5.3625    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999   -2.0516   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.9952   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    3.8493   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    6.6552   -4.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    5.4301   -3.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    7.0601   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610    8.9658   -2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524    6.9541   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    4.5749   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 18 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 48 50  2  0
 36 16  1  0
 50 40  1  0
 31 20  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 17 82  1  0
 20 83  1  6
 22 84  1  6
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  1
 28 89  1  0
 29 90  1  6
 30 91  1  0
 31 92  1  1
 32 93  1  0
 33 94  1  0
 35 95  1  0
 41 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
 47100  1  0
 49101  1  0
 50102  1  0
M  END


  Mrv1652307012117083D          

102104  0  0  0  0            999 V2000
    9.7606    0.7814   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388   -0.1095   -1.8495 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4472   -1.1564   -0.8236 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4426   -0.8503    0.6062 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3715    0.0004    1.1706 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2952    1.4138    0.7380 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1559    2.1538    1.4067 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8343    1.4271    1.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6351    1.4137   -0.3788 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4954    0.7079   -0.9665 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1316    1.0861   -0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7346    0.8166    0.7947 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2379    1.2550    0.8719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1884    0.9876    2.2603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6255    1.2876    2.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4634    0.4622    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -0.8711    2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -1.7976    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -3.1020    1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -4.1541    0.9378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1952   -4.5499    1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754   -5.5858    1.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0778   -5.8879    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3248   -5.2509    2.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9765   -6.8799    1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0919   -7.1125    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669   -6.8328    0.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6347   -7.5711   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -6.6060    0.5453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8835   -7.6371    1.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -5.3144    1.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8898   -5.0362    0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -1.3580   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.0283   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    0.2988   -1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    0.9066    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    2.2969   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    3.2259    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    2.7201   -1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    4.0444   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    4.5244   -2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    5.8649   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    6.2770   -3.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    6.7619   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    8.1465   -2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    8.5689   -3.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    9.0290   -2.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    6.2783   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    7.1899   -1.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    4.9541   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028    1.6063   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    1.1228   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910    0.1348   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161   -0.7016   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680    0.4749   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721   -1.7204   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615   -1.9138   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970   -1.8536    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4599   -0.4692    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -0.5475    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016   -0.0437    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307    1.9284    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    1.5800   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    2.1898    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    3.1794    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    2.1348    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.4665    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    0.9416   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    2.4820   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.4244   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    0.7224   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.1721   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    0.5240   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -0.3012    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.3424    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.6948    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081    2.3450    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    1.6418    2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -0.0921    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    2.3356    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.9488    3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -1.1962    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -3.9499   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229   -5.2892    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0274   -6.7346    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2078   -8.2029    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931   -6.6447    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -7.4864    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -7.3531   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -6.6646   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279   -8.2080    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -5.4307    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -5.3625    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999   -2.0516   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.9952   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    3.8493   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    6.6552   -4.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    5.4301   -3.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    7.0601   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610    8.9658   -2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524    6.9541   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    4.5749   -0.7609 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 18 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  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 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 36 16  1  0  0  0  0
 50 40  1  0  0  0  0
 31 20  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 62  1  0  0  0  0
  6 63  1  0  0  0  0
  7 64  1  0  0  0  0
  7 65  1  0  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  9 68  1  0  0  0  0
  9 69  1  0  0  0  0
 10 70  1  0  0  0  0
 10 71  1  0  0  0  0
 11 72  1  0  0  0  0
 11 73  1  0  0  0  0
 12 74  1  0  0  0  0
 12 75  1  0  0  0  0
 13 76  1  0  0  0  0
 13 77  1  0  0  0  0
 14 78  1  0  0  0  0
 14 79  1  0  0  0  0
 15 80  1  0  0  0  0
 15 81  1  0  0  0  0
 17 82  1  0  0  0  0
 20 83  1  6  0  0  0
 22 84  1  6  0  0  0
 26 85  1  0  0  0  0
 26 86  1  0  0  0  0
 26 87  1  0  0  0  0
 27 88  1  1  0  0  0
 28 89  1  0  0  0  0
 29 90  1  6  0  0  0
 30 91  1  0  0  0  0
 31 92  1  1  0  0  0
 32 93  1  0  0  0  0
 33 94  1  0  0  0  0
 35 95  1  0  0  0  0
 41 96  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
 47100  1  0  0  0  0
 49101  1  0  0  0  0
 50102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003279

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C([H])=C(OC(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C1O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H52O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19-25(49-37-32(42)30(40)31(41)33(50-37)36(46)47-3)21-27(39)29(23)35(45)48-24-18-22(2)28(34(43)44)26(38)20-24/h18-21,30-33,37-42H,4-17H2,1-3H3,(H,43,44)/t30-,31-,32+,33-,37+/m0/s1

> <INCHI_KEY>
STVGNKQOIYIMAK-IFOJLSRYSA-N

> <FORMULA>
C37H52O13

> <MOLECULAR_WEIGHT>
704.81

> <EXACT_MASS>
704.340791734

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.38001579388519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-(2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}benzoyloxy)-6-methylbenzoic acid

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
9.130472761000002

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.636447726323075

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8407034741392376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868312024706418

> <JCHEM_POLAR_SURFACE_AREA>
209.51

> <JCHEM_REFRACTIVITY>
182.33710000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-(2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}benzoyloxy)-6-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
    9.7606    0.7814   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388   -0.1095   -1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   -1.1564   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426   -0.8503    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    0.0004    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4138    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1559    2.1538    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    1.4271    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    1.4137   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    0.7079   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    1.0861   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    0.8166    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    1.2550    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    0.9876    2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.2876    2.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    0.4622    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -0.8711    2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -1.7976    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -3.1020    1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -4.1541    0.9378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1952   -4.5499    1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754   -5.5858    1.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0778   -5.8879    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3248   -5.2509    2.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9765   -6.8799    1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0919   -7.1125    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669   -6.8328    0.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6347   -7.5711   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -6.6060    0.5453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8835   -7.6371    1.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -5.3144    1.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8898   -5.0362    0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -1.3580   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.0283   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    0.2988   -1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    0.9066    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    2.2969   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    3.2259    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    2.7201   -1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    4.0444   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    4.5244   -2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    5.8649   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    6.2770   -3.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    6.7619   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    8.1465   -2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    8.5689   -3.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    9.0290   -2.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    6.2783   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    7.1899   -1.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    4.9541   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028    1.6063   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    1.1228   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910    0.1348   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161   -0.7016   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680    0.4749   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721   -1.7204   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615   -1.9138   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970   -1.8536    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4599   -0.4692    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -0.5475    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016   -0.0437    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307    1.9284    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    1.5800   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    2.1898    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    3.1794    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    2.1348    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.4665    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    0.9416   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    2.4820   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.4244   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    0.7224   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.1721   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    0.5240   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -0.3012    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.3424    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.6948    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081    2.3450    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    1.6418    2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -0.0921    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    2.3356    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.9488    3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -1.1962    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -3.9499   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229   -5.2892    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0274   -6.7346    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2078   -8.2029    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931   -6.6447    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -7.4864    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -7.3531   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -6.6646   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279   -8.2080    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -5.4307    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -5.3625    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999   -2.0516   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.9952   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    3.8493   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    6.6552   -4.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    5.4301   -3.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    7.0601   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610    8.9658   -2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524    6.9541   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    4.5749   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 18 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 48 50  2  0
 36 16  1  0
 50 40  1  0
 31 20  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 17 82  1  0
 20 83  1  6
 22 84  1  6
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  1
 28 89  1  0
 29 90  1  6
 30 91  1  0
 31 92  1  1
 32 93  1  0
 33 94  1  0
 35 95  1  0
 41 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
 47100  1  0
 49101  1  0
 50102  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       9.761   0.781  -1.722  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.539  -0.110  -1.849  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.447  -1.156  -0.824  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.443  -0.850   0.606  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.372   0.000   1.171  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.295   1.414   0.738  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.156   2.154   1.407  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.834   1.427   1.083  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.635   1.414  -0.379  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.495   0.708  -0.967  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.132   1.086  -0.608  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.735   0.817   0.795  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.238   1.255   0.872  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.188   0.988   2.260  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.626   1.288   2.520  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.463   0.462   1.589  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.674  -0.871   2.002  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.296  -1.798   1.200  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.491  -3.102   1.631  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.068  -4.154   0.938  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.195  -4.550   1.681  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.875  -5.586   1.053  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.078  -5.888   1.881  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.325  -5.251   2.943  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.976  -6.880   1.521  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.092  -7.112   2.348  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.067  -6.833   0.902  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.635  -7.571  -0.155  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.627  -6.606   0.545  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.884  -7.637   1.165  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.062  -5.314   1.030  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.890  -5.036   0.376  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.700  -1.358  -0.023  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.506  -0.028  -0.465  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.941   0.299  -1.687  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.874   0.907   0.363  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.752   2.297  -0.060  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.217   3.226   0.585  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.260   2.720  -1.300  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.147   4.044  -1.709  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.099   4.524  -2.463  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.027   5.865  -2.851  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.858   6.277  -3.659  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.999   6.762  -2.498  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.925   8.146  -2.899  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.970   8.569  -3.582  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.919   9.029  -2.528  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.064   6.278  -1.732  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.047   7.190  -1.375  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.122   4.954  -1.357  0.00  0.00           C+0
HETATM   51  H   UNK     0       9.603   1.606  -1.028  0.00  0.00           H+0
HETATM   52  H   UNK     0      10.040   1.123  -2.743  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.591   0.135  -1.354  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.716  -0.702  -2.846  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.668   0.475  -2.103  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.472  -1.720  -1.040  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.261  -1.914  -1.062  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.397  -1.854   1.161  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.460  -0.469   0.955  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.392  -0.548   0.938  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.402  -0.044   2.314  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.231   1.928   1.161  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.260   1.580  -0.314  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.260   2.190   2.498  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.113   3.179   1.019  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.093   2.135   1.600  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.759   0.467   1.577  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.561   0.942  -0.856  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.722   2.482  -0.765  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.606  -0.424  -0.741  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.563   0.722  -2.111  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.930   2.172  -0.889  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.354   0.524  -1.248  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.762  -0.301   0.944  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.190   1.342   1.607  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.369   0.695   0.150  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.208   2.345   0.650  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.388   1.642   2.995  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.044  -0.092   2.543  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.842   2.336   2.493  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.913   0.949   3.574  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.340  -1.196   2.987  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.346  -3.950  -0.114  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.223  -5.289   0.028  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.027  -6.735   1.852  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.208  -8.203   2.445  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.993  -6.645   3.350  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.182  -7.486   1.808  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.139  -7.353  -0.993  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.439  -6.665  -0.551  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.428  -8.208   0.506  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.839  -5.431   2.117  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.089  -5.362   0.866  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.200  -2.052  -0.706  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.013   0.995  -2.324  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.319   3.849  -2.759  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.187   6.655  -4.643  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.155   5.430  -3.821  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.272   7.060  -3.165  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.861   8.966  -2.888  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.852   6.954  -0.830  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.951   4.575  -0.761  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   60   61                                             
CONECT    6    5    7   62   63                                             
CONECT    7    6    8   64   65                                             
CONECT    8    7    9   66   67                                             
CONECT    9    8   10   68   69                                             
CONECT   10    9   11   70   71                                             
CONECT   11   10   12   72   73                                             
CONECT   12   11   13   74   75                                             
CONECT   13   12   14   76   77                                             
CONECT   14   13   15   78   79                                             
CONECT   15   14   16   80   81                                             
CONECT   16   15   17   36                                                  
CONECT   17   16   18   82                                                  
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   31   83                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   27   84                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   85   86   87                                             
CONECT   27   22   28   29   88                                             
CONECT   28   27   89                                                       
CONECT   29   27   30   31   90                                             
CONECT   30   29   91                                                       
CONECT   31   29   32   20   92                                             
CONECT   32   31   93                                                       
CONECT   33   18   34   94                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   95                                                       
CONECT   36   34   37   16                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   50                                                  
CONECT   41   40   42   96                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   97   98   99                                             
CONECT   44   42   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45  100                                                       
CONECT   48   44   49   50                                                  
CONECT   49   48  101                                                       
CONECT   50   48   40  102                                                  
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   15                                                            
CONECT   82   17                                                            
CONECT   83   20                                                            
CONECT   84   22                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   35                                                            
CONECT   96   41                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   47                                                            
CONECT  101   49                                                            
CONECT  102   50                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  208    0
END

RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
    9.7606    0.7814   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388   -0.1095   -1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   -1.1564   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426   -0.8503    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    0.0004    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4138    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1559    2.1538    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    1.4271    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    1.4137   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    0.7079   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    1.0861   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    0.8166    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    1.2550    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    0.9876    2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.2876    2.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    0.4622    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -0.8711    2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -1.7976    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -3.1020    1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -4.1541    0.9378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1952   -4.5499    1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8754   -5.5858    1.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0778   -5.8879    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3248   -5.2509    2.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9765   -6.8799    1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0919   -7.1125    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669   -6.8328    0.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6347   -7.5711   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -6.6060    0.5453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8835   -7.6371    1.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -5.3144    1.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8898   -5.0362    0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -1.3580   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.0283   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    0.2988   -1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    0.9066    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    2.2969   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    3.2259    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    2.7201   -1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    4.0444   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    4.5244   -2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    5.8649   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    6.2770   -3.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    6.7619   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    8.1465   -2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    8.5689   -3.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    9.0290   -2.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    6.2783   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    7.1899   -1.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    4.9541   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028    1.6063   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    1.1228   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910    0.1348   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161   -0.7016   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680    0.4749   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721   -1.7204   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615   -1.9138   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970   -1.8536    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4599   -0.4692    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -0.5475    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016   -0.0437    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307    1.9284    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    1.5800   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    2.1898    2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    3.1794    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    2.1348    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.4665    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    0.9416   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    2.4820   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.4244   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    0.7224   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.1721   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    0.5240   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -0.3012    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.3424    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.6948    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081    2.3450    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    1.6418    2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -0.0921    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    2.3356    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.9488    3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -1.1962    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -3.9499   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229   -5.2892    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0274   -6.7346    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2078   -8.2029    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931   -6.6447    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -7.4864    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -7.3531   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -6.6646   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279   -8.2080    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -5.4307    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -5.3625    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999   -2.0516   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.9952   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    3.8493   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    6.6552   -4.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    5.4301   -3.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    7.0601   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610    8.9658   -2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524    6.9541   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    4.5749   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 18 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 48 50  2  0
 36 16  1  0
 50 40  1  0
 31 20  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 17 82  1  0
 20 83  1  6
 22 84  1  6
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  1
 28 89  1  0
 29 90  1  6
 30 91  1  0
 31 92  1  1
 32 93  1  0
 33 94  1  0
 35 95  1  0
 41 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
 47100  1  0
 49101  1  0
 50102  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Hydroxy-4-(2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}benzoyloxy)-6-methylbenzoate	Generator
CRM646 b	MeSH

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

2-hydroxy-4-(2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}benzoyloxy)-6-methylbenzoic acid

Traditional Name

2-hydroxy-4-(2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}benzoyloxy)-6-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)OC)=CC(O)=C1C(=O)OC1=CC(O)=C(C(O)=O)C(C)=C1

InChI Identifier

InChI=1S/C37H52O13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19-25(49-37-32(42)30(40)31(41)33(50-37)36(46)47-3)21-27(39)29(23)35(45)48-24-18-22(2)28(34(43)44)26(38)20-24/h18-21,30-33,37-42H,4-17H2,1-3H3,(H,43,44)/t30-,31-,32+,33-,37+/m0/s1

InChI Key

STVGNKQOIYIMAK-IFOJLSRYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acremonium sp. MT70646	Fungi	KNApSAcK
Unknown-fungus sp.	NPAtlas	10805586

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
Depside backbone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-hydroxybenzoic acid ester
Glycosyl compound
O-glycosyl compound
Hydroxybenzoic acid
Benzoate ester
Phenol ester
Salicylic acid or derivatives
Salicylic acid
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Phenoxy compound
M-cresol
Phenol ether
Toluene
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyran
Monosaccharide
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Oxane
Vinylogous acid
Methyl ester
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	6.01	ALOGPS
logP	9.13	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	182.34 m³·mol⁻¹	ChemAxon
Polarizability	77.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015074

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9825310

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for CRM646-B (NP0003279)

MOL for NP0003279 (CRM646-B)

3D MOL for NP0003279 (CRM646-B)

3D SDF for NP0003279 (CRM646-B)

3D-SDF for NP0003279 (CRM646-B)

PDB for NP0003279 (CRM646-B)

3D PDB for NP0003279 (CRM646-B)

SMILES for NP0003279 (CRM646-B)

INCHI for NP0003279 (CRM646-B)

Structure for NP0003279 (CRM646-B)

3D Structure for NP0003279 (CRM646-B)