NP-MRD: Showing NP-Card for Amidepsine G (NP0008880)

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Record Information

Version

1.0

Created at

2020-12-09 06:22:25 UTC

Updated at

2021-07-15 17:01:41 UTC

NP-MRD ID

NP0008880

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amidepsine G

Provided By

NPAtlas

Description

(2S)-2-{[hydroxy({2-hydroxy-4-[4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-methyl-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-6-methylphenyl})methylidene]amino}propanoic 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. Amidepsine G is found in Humicola. It was first documented in 2010 (PMID: 19942946). Based on a literature review very few articles have been published on (2S)-2-{[hydroxy({2-hydroxy-4-[4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-methyl-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120293D          

 88 91  0  0  0  0            999 V2000
   11.8070   -3.1487   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589   -3.4438   -1.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295   -3.1948   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9632   -2.6177    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -2.3981    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   -1.7724    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -2.7622   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814   -2.5476   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -2.8895   -1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -1.9766    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.8066    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -2.8805    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -2.7175    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -3.9017    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -1.4665    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -1.3195    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -2.3436    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -0.1930    0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -0.0432    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    0.5016    1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    0.6617    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549    1.2751    2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7993    0.2542    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379    0.4192    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307    0.9477    1.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849    0.0729   -0.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999    0.3252   -0.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1737    1.2509   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2806   -1.0199   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6451   -2.0655   -0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6415   -1.0670   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716   -0.2905   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697   -0.7141   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -0.4374   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.3715    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    0.8331    0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    2.0087   -0.1722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7790    2.9696    0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    4.0145    0.8134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2251    4.9524    1.9523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5219    5.4404    1.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    4.7871   -0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1703    5.5815   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    3.8645   -1.6806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3005    4.6117   -2.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.7390   -1.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0705    1.8849   -2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -0.5962    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824   -3.3521   -1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638   -3.7214   -2.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -3.5651   -2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884   -3.9332   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2892   -2.2070   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5187   -3.0269    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6363   -2.3244    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586   -0.8239    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -2.4407    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488   -1.4838    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -3.8555    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -3.7985    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -4.1445    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -4.7975    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.8176    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390    2.2437    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813    0.5404    3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935    1.5712    3.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346   -0.3567   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7556    0.8004    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4979    2.2029   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0883    0.7970   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3848    1.4246   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2532   -1.7184   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883   -1.1108   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -0.8680   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    2.1236   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    3.6958    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    4.4287    2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    5.8478    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    5.3255    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    5.4363   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    6.5079   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    3.4461   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    4.4170   -3.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    3.1956   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    1.2250   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    0.2320    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6045   -4.1444   -3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8630   -4.0161   -2.9671 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 35 48  2  0  0  0  0
  7 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
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 48 11  1  0  0  0  0
 34 19  1  0  0  0  0
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  1 52  1  0  0  0  0
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  4 55  1  0  0  0  0
  6 56  1  0  0  0  0
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M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
   11.8070   -3.1487   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589   -3.4438   -1.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295   -3.1948   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9632   -2.6177    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -2.3981    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   -1.7724    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -2.7622   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814   -2.5476   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -2.8895   -1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -1.9766    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.8066    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -2.8805    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -2.7175    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -3.9017    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -1.4665    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -1.3195    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -2.3436    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -0.1930    0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -0.0432    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    0.5016    1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    0.6617    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549    1.2751    2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7993    0.2542    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379    0.4192    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307    0.9477    1.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849    0.0729   -0.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999    0.3252   -0.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1737    1.2509   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2806   -1.0199   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6451   -2.0655   -0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6415   -1.0670   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716   -0.2905   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697   -0.7141   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -0.4374   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.3715    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    0.8331    0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    2.0087   -0.1722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7790    2.9696    0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    4.0145    0.8134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2251    4.9524    1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    5.4404    1.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    4.7871   -0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1703    5.5815   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    3.8645   -1.6806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3005    4.6117   -2.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.7390   -1.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0705    1.8849   -2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -0.5962    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824   -3.3521   -1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638   -3.7214   -2.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -3.5651   -2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884   -3.9332   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2892   -2.2070   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5187   -3.0269    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6363   -2.3244    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586   -0.8239    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -2.4407    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488   -1.4838    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -3.8555    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -3.7985    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -4.1445    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -4.7975    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.8176    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390    2.2437    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813    0.5404    3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935    1.5712    3.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346   -0.3567   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7556    0.8004    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4979    2.2029   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0883    0.7970   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3848    1.4246   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2532   -1.7184   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883   -1.1108   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -0.8680   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    2.1236   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    3.6958    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    4.4287    2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    5.8478    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    5.3255    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    5.4363   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    6.5079   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    3.4461   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    4.4170   -3.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    3.1956   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    1.2250   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    0.2320    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6045   -4.1444   -3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8630   -4.0161   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 23 32  1  0
 32 33  1  0
 32 34  2  0
 15 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 35 48  2  0
  7 49  1  0
 49 50  1  0
 49 51  2  0
 51  3  1  0
 48 11  1  0
 34 19  1  0
 46 37  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  6 56  1  0
  6 57  1  0
  6 58  1  0
 12 59  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 26 67  1  0
 27 68  1  1
 28 69  1  0
 28 70  1  0
 28 71  1  0
 31 72  1  0
 33 73  1  0
 34 74  1  0
 37 75  1  6
 39 76  1  1
 40 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  1
 43 81  1  0
 44 82  1  6
 45 83  1  0
 46 84  1  1
 47 85  1  0
 48 86  1  0
 50 87  1  0
 51 88  1  0
M  END


  Mrv1652307012120293D          

 88 91  0  0  0  0            999 V2000
   11.8070   -3.1487   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589   -3.4438   -1.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295   -3.1948   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9632   -2.6177    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -2.3981    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   -1.7724    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -2.7622   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814   -2.5476   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -2.8895   -1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -1.9766    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.8066    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -2.8805    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -2.7175    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -3.9017    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -1.4665    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -1.3195    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -2.3436    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -0.1930    0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -0.0432    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    0.5016    1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    0.6617    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549    1.2751    2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7993    0.2542    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379    0.4192    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307    0.9477    1.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849    0.0729   -0.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999    0.3252   -0.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1737    1.2509   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2806   -1.0199   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6451   -2.0655   -0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6415   -1.0670   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716   -0.2905   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697   -0.7141   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -0.4374   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.3715    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    0.8331    0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    2.0087   -0.1722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7790    2.9696    0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    4.0145    0.8134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2251    4.9524    1.9523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5219    5.4404    1.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    4.7871   -0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1703    5.5815   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    3.8645   -1.6806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3005    4.6117   -2.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.7390   -1.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0705    1.8849   -2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -0.5962    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824   -3.3521   -1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638   -3.7214   -2.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -3.5651   -2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884   -3.9332   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2892   -2.2070   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5187   -3.0269    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6363   -2.3244    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586   -0.8239    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -2.4407    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488   -1.4838    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -3.8555    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -3.7985    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -4.1445    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -4.7975    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.8176    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390    2.2437    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813    0.5404    3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935    1.5712    3.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346   -0.3567   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0883    0.7970   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3848    1.4246   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2532   -1.7184   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883   -1.1108   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -0.8680   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    2.1236   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    3.6958    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    4.4287    2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    5.8478    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    5.3255    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    5.4363   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3032    4.4170   -3.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    3.1956   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    1.2250   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    0.2320    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6045   -4.1444   -3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8630   -4.0161   -2.9671 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 32 33  1  0  0  0  0
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 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 39 42  1  0  0  0  0
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 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
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 35 48  2  0  0  0  0
  7 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 51  3  1  0  0  0  0
 48 11  1  0  0  0  0
 34 19  1  0  0  0  0
 46 37  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  4 55  1  0  0  0  0
  6 56  1  0  0  0  0
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  6 58  1  0  0  0  0
 12 59  1  0  0  0  0
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 31 72  1  0  0  0  0
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 37 75  1  6  0  0  0
 39 76  1  1  0  0  0
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 40 78  1  0  0  0  0
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 47 85  1  0  0  0  0
 48 86  1  0  0  0  0
 50 87  1  0  0  0  0
 51 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C1=C(C([H])=C(OC(=O)C2=C(C([H])=C(OC(=O)C3=C(C([H])=C(OC([H])([H])[H])C([H])=C3O[H])C([H])([H])[H])C([H])=C2O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[H])C([H])=C1O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H37NO16/c1-13-7-18(10-20(37)24(13)30(42)35-16(4)31(43)44)48-33(46)26-15(3)8-19(49-32(45)25-14(2)6-17(47-5)9-21(25)38)11-22(26)50-34-29(41)28(40)27(39)23(12-36)51-34/h6-11,16,23,27-29,34,36-41H,12H2,1-5H3,(H,35,42)(H,43,44)/t16-,23-,27-,28+,29-,34-/m0/s1

> <INCHI_KEY>
CGAQDFSIWHYRDH-WFYINLDLSA-N

> <FORMULA>
C34H37NO16

> <MOLECULAR_WEIGHT>
715.661

> <EXACT_MASS>
715.211234115

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
73.10128340271142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({2-hydroxy-4-[4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-methyl-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-6-methylphenyl}formamido)propanoic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
3.921009395999999

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.789334584673695

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.119041780686627

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463070864

> <JCHEM_POLAR_SURFACE_AREA>
268.06999999999994

> <JCHEM_REFRACTIVITY>
173.89129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({2-hydroxy-4-[4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-methyl-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-6-methylphenyl}formamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
   11.8070   -3.1487   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589   -3.4438   -1.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295   -3.1948   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9632   -2.6177    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -2.3981    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   -1.7724    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -2.7622   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814   -2.5476   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -2.8895   -1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -1.9766    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.8066    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -2.8805    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -2.7175    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -3.9017    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -1.4665    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -1.3195    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -2.3436    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -0.1930    0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -0.0432    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    0.5016    1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    0.6617    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549    1.2751    2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7993    0.2542    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379    0.4192    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307    0.9477    1.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849    0.0729   -0.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999    0.3252   -0.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1737    1.2509   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2806   -1.0199   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6451   -2.0655   -0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6415   -1.0670   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716   -0.2905   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697   -0.7141   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -0.4374   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.3715    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    0.8331    0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    2.0087   -0.1722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7790    2.9696    0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    4.0145    0.8134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2251    4.9524    1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    5.4404    1.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    4.7871   -0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1703    5.5815   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    3.8645   -1.6806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3005    4.6117   -2.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.7390   -1.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0705    1.8849   -2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -0.5962    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824   -3.3521   -1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638   -3.7214   -2.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -3.5651   -2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884   -3.9332   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2892   -2.2070   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5187   -3.0269    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6363   -2.3244    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586   -0.8239    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -2.4407    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488   -1.4838    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -3.8555    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -3.7985    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -4.1445    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -4.7975    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.8176    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390    2.2437    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813    0.5404    3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935    1.5712    3.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346   -0.3567   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7556    0.8004    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4979    2.2029   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0883    0.7970   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3848    1.4246   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2532   -1.7184   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883   -1.1108   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -0.8680   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    2.1236   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    3.6958    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    4.4287    2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    5.8478    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    5.3255    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    5.4363   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    6.5079   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    3.4461   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    4.4170   -3.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    3.1956   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    1.2250   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    0.2320    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6045   -4.1444   -3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8630   -4.0161   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 23 32  1  0
 32 33  1  0
 32 34  2  0
 15 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 35 48  2  0
  7 49  1  0
 49 50  1  0
 49 51  2  0
 51  3  1  0
 48 11  1  0
 34 19  1  0
 46 37  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
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  6 57  1  0
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 12 59  1  0
 14 60  1  0
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 20 63  1  0
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 26 67  1  0
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 28 70  1  0
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 33 73  1  0
 34 74  1  0
 37 75  1  6
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 46 84  1  1
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 48 86  1  0
 50 87  1  0
 51 88  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      11.807  -3.149  -0.438  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.759  -3.444  -1.308  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.430  -3.195  -1.058  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.963  -2.618   0.092  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.605  -2.398   0.272  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.082  -1.772   1.505  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.707  -2.762  -0.716  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.281  -2.548  -0.587  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.520  -2.890  -1.520  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.685  -1.977   0.525  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.291  -1.807   0.554  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.480  -2.881   0.840  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.107  -2.717   0.871  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.236  -3.902   1.185  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.534  -1.466   0.613  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.913  -1.319   0.652  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.601  -2.344   0.947  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.634  -0.193   0.403  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.001  -0.043   0.432  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.642   0.502   1.510  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.022   0.662   1.561  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.655   1.275   2.757  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.799   0.254   0.475  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.238   0.419   0.536  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.731   0.948   1.602  0.00  0.00           O+0
HETATM   26  N   UNK     0      -8.185   0.073  -0.433  0.00  0.00           N+0
HETATM   27  C   UNK     0      -9.600   0.325  -0.179  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.174   1.251  -1.225  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.281  -1.020  -0.233  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.645  -2.066  -0.453  0.00  0.00           O+0
HETATM   31  O   UNK     0     -11.642  -1.067  -0.031  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.172  -0.291  -0.607  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.870  -0.714  -1.714  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.775  -0.437  -0.625  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.320  -0.372   0.324  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.892   0.833   0.073  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.463   2.009  -0.172  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.779   2.970   0.877  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.111   4.014   0.813  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.225   4.952   1.952  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.522   5.440   1.846  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.005   4.787  -0.480  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.170   5.582  -0.547  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.013   3.865  -1.681  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.301   4.612  -2.800  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.957   2.739  -1.420  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.071   1.885  -2.515  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.715  -0.596   0.306  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.182  -3.352  -1.893  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.264  -3.721  -2.895  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.533  -3.565  -2.060  0.00  0.00           C+0
HETATM   52  H   UNK     0      12.588  -3.933  -0.580  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.289  -2.207  -0.794  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.519  -3.027   0.617  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.636  -2.324   0.873  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.559  -0.824   1.247  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.389  -2.441   2.030  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.949  -1.484   2.142  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.902  -3.856   1.041  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.302  -3.799   2.131  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.385  -4.144   0.303  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.935  -4.798   1.260  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.064   0.818   2.350  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.139   2.244   2.533  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.281   0.540   3.288  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.793   1.571   3.444  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.935  -0.357  -1.326  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.756   0.800   0.810  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.498   2.203  -0.771  0.00  0.00           H+0
HETATM   70  H   UNK     0     -11.088   0.797  -1.671  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.385   1.425  -1.992  0.00  0.00           H+0
HETATM   72  H   UNK     0     -12.253  -1.718  -0.494  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.388  -1.111  -2.506  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.289  -0.868  -1.488  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.660   2.124  -0.228  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.166   3.696   0.949  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.125   4.429   2.944  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.456   5.848   1.943  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.971   5.325   2.709  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.868   5.436  -0.496  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.951   6.508  -0.815  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.042   3.446  -1.733  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.303   4.417  -3.564  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.931   3.196  -1.155  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.781   1.225  -2.315  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.393   0.232   0.082  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.604  -4.144  -3.737  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.863  -4.016  -2.967  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5   55                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   56   57   58                                             
CONECT    7    5    8   49                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13   59                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   60   61   62                                             
CONECT   15   13   16   35                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   34                                                  
CONECT   20   19   21   63                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   64   65   66                                             
CONECT   23   21   24   32                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   67                                                  
CONECT   27   26   28   29   68                                             
CONECT   28   27   69   70   71                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   72                                                       
CONECT   32   23   33   34                                                  
CONECT   33   32   73                                                       
CONECT   34   32   19   74                                                  
CONECT   35   15   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   46   75                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   42   76                                             
CONECT   40   39   41   77   78                                             
CONECT   41   40   79                                                       
CONECT   42   39   43   44   80                                             
CONECT   43   42   81                                                       
CONECT   44   42   45   46   82                                             
CONECT   45   44   83                                                       
CONECT   46   44   47   37   84                                             
CONECT   47   46   85                                                       
CONECT   48   35   11   86                                                  
CONECT   49    7   50   51                                                  
CONECT   50   49   87                                                       
CONECT   51   49    3   88                                                  
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    4                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59   12                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   20                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   31                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   37                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   40                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
CONECT   82   44                                                            
CONECT   83   45                                                            
CONECT   84   46                                                            
CONECT   85   47                                                            
CONECT   86   48                                                            
CONECT   87   50                                                            
CONECT   88   51                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  182    0
END

RDKit          3D

88 91  0  0  0  0  0  0  0  0999 V2000
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  6 58  1  0
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 26 67  1  0
 27 68  1  1
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 51 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[hydroxy({2-hydroxy-4-[4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-methyl-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-6-methylphenyl})methylidene]amino}propanoate	Generator

Chemical Formula

C₃₄H₃₇NO₁₆

Average Mass

715.6610 Da

Monoisotopic Mass

715.21123 Da

IUPAC Name

(2S)-2-({2-hydroxy-4-[4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-methyl-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-6-methylphenyl}formamido)propanoic acid

Traditional Name

(2S)-2-({2-hydroxy-4-[4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-methyl-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-6-methylphenyl}formamido)propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C(=O)OC2=CC(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(C(=O)OC3=CC(O)=C(C(=O)N[C@@H](C)C(O)=O)C(C)=C3)C(C)=C2)C(C)=C1

InChI Identifier

InChI=1S/C34H37NO16/c1-13-7-18(10-20(37)24(13)30(42)35-16(4)31(43)44)48-33(46)26-15(3)8-19(49-32(45)25-14(2)6-17(47-5)9-21(25)38)11-22(26)50-34-29(41)28(40)27(39)23(12-36)51-34/h6-11,16,23,27-29,34,36-41H,12H2,1-5H3,(H,35,42)(H,43,44)/t16-,23-,27-,28+,29-,34-/m0/s1

InChI Key

CGAQDFSIWHYRDH-WFYINLDLSA-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
Humicola	NPAtlas	19942946

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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hexose monosaccharide
O-hydroxybenzoic acid ester
Alanine or derivatives
P-methoxybenzoic acid or derivatives
O-glycosyl compound
Glycosyl compound
Salicylic acid or derivatives
Phenol ester
Methoxyphenol
Benzoate ester
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
M-cresol
Benzoyl
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	2.21	ALOGPS
logP	3.92	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	268.07 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	173.89 m³·mol⁻¹	ChemAxon
Polarizability	73.1 Å³	ChemAxon
Number of Rings	4	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

NPA004587

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436779

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584366

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Inokoshi J, Takagi Y, Uchida R, Masuma R, Omura S, Tomoda H: Production of a new type of amidepsine with a sugar moiety by static fermentation of Humicola sp. FO-2942. J Antibiot (Tokyo). 2010 Jan;63(1):9-16. doi: 10.1038/ja.2009.110. Epub 2009 Nov 27. [PubMed:19942946 ]

Showing NP-Card for Amidepsine G (NP0008880)

MOL for NP0008880 (Amidepsine G)

3D MOL for NP0008880 (Amidepsine G)

3D SDF for NP0008880 (Amidepsine G)

3D-SDF for NP0008880 (Amidepsine G)

PDB for NP0008880 (Amidepsine G)

3D PDB for NP0008880 (Amidepsine G)

SMILES for NP0008880 (Amidepsine G)

INCHI for NP0008880 (Amidepsine G)

Structure for NP0008880 (Amidepsine G)

3D Structure for NP0008880 (Amidepsine G)