NP-MRD: Showing NP-Card for esulatin H (NP0036091)

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Record Information

Version

2.0

Created at

2021-06-20 19:21:25 UTC

Updated at

2021-06-30 00:07:33 UTC

NP-MRD ID

NP0036091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

esulatin H

Provided By

JEOL Database JEOL Logo

Description

Esulatin H, (rel)- belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. esulatin H is found in Euphorbia esula. esulatin H was first documented in 2011 (Vasas, A., et al.). Based on a literature review very few articles have been published on Esulatin H, (rel)-.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121213D          

110112  0  0  0  0            999 V2000
   -0.0183    3.4690    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    2.2273    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    1.2612    0.6117 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3402    1.2936    1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.1003    1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780   -1.0022    1.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.3341    2.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3055    0.3005    2.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -0.7050    4.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    1.5615   -0.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8469    0.5024   -1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    0.8566   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.3726   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.9974   -1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    1.7222   -2.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8629    2.1096   -3.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    3.4356   -3.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    3.6594   -4.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    4.3219   -2.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    0.5282   -2.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7761   -0.8245   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    0.7354   -4.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    0.5739   -1.8820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1688    0.3669   -0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -0.2951    0.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9060   -1.6379    0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -0.2511   -1.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4745   -1.2977   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   -0.3533   -2.3130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0419   -1.7156   -2.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -2.3857   -3.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -3.7955   -3.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -1.9158   -4.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    0.3842    1.4479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0858    1.7747    1.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    2.1406    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454    3.6348    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733    1.3831    0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.4471    2.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9300   -1.0373    3.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8362   -1.3473    4.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -2.2002    3.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -3.3329    2.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -4.3675    2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -3.5108    2.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    0.0957    3.7866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6153    1.2386    4.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    1.5314    5.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    2.7232    6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    0.9111    6.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    0.4514    2.3782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5764    1.7817    2.4262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4048    1.6562    3.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632    2.6640    4.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    2.3900    5.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    3.6598    4.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    4.1375    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    3.8989   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    0.2497    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    1.3215    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331    0.4878    2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    1.0648    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741   -0.6702    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -1.7173    3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -0.5026    4.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -0.6952    4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    2.4954   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -1.0330   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -0.8873   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -0.0862   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    2.5613   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    4.6977   -4.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    3.0103   -4.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    3.4645   -5.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.7828   -2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -1.1388   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -1.6233   -2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644    1.7140   -4.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -0.0282   -4.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.6698   -4.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    1.6001   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   -2.0360   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    0.7411   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824   -1.0959   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -1.2826   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898   -2.3125   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    0.0383   -3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -3.8003   -3.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -4.2877   -2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -4.3453   -4.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752    3.9248    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    4.0507    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    4.0266    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    0.1962    2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -1.2258    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -1.7138    5.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -2.1296    4.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049   -0.4721    5.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -5.2354    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -4.6842    3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -3.9644    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -0.2531    4.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061    3.5495    5.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    3.0450    7.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    2.4581    6.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -0.3627    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    2.5742    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    2.9884    6.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272    1.3366    5.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    2.6554    4.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 81  1  1  0  0  0
 15 10  1  0  0  0  0
 34 35  1  6  0  0  0
  3 10  1  0  0  0  0
 40 41  1  0  0  0  0
 30 31  1  0  0  0  0
 51 52  1  0  0  0  0
 31 33  2  0  0  0  0
 51 34  1  0  0  0  0
 31 32  1  0  0  0  0
 52  2  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
 23 29  1  0  0  0  0
 17 19  2  0  0  0  0
 27 28  1  0  0  0  0
 11 12  1  0  0  0  0
 29 27  1  0  0  0  0
 12 13  1  0  0  0  0
 29 30  1  0  0  0  0
 12 14  2  0  0  0  0
 27 25  1  0  0  0  0
  4  5  1  0  0  0  0
 25 26  1  1  0  0  0
  5  7  1  0  0  0  0
 34 39  1  0  0  0  0
  7  8  1  0  0  0  0
 40 42  1  6  0  0  0
  2  1  2  3  0  0  0
 39 40  1  0  0  0  0
 53 54  1  0  0  0  0
 51106  1  6  0  0  0
 54 56  2  0  0  0  0
 24 23  1  0  0  0  0
 54 55  1  0  0  0  0
 52 53  1  0  0  0  0
 42 43  1  0  0  0  0
 40 46  1  0  0  0  0
 43 44  1  0  0  0  0
 20 21  1  6  0  0  0
 43 45  2  0  0  0  0
 23 20  1  0  0  0  0
 35 36  1  0  0  0  0
 15 16  1  0  0  0  0
 36 37  1  0  0  0  0
 46 51  1  0  0  0  0
 36 38  2  0  0  0  0
 10 11  1  0  0  0  0
 46 47  1  0  0  0  0
 20 15  1  0  0  0  0
 47 48  1  0  0  0  0
  3  4  1  0  0  0  0
 48 49  1  0  0  0  0
 34 25  1  0  0  0  0
 48 50  2  0  0  0  0
 20 22  1  0  0  0  0
  5  6  2  0  0  0  0
 25 24  1  0  0  0  0
  7  9  1  0  0  0  0
 46102  1  1  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 29 87  1  6  0  0  0
 27 83  1  6  0  0  0
 15 71  1  1  0  0  0
  3 59  1  6  0  0  0
 10 67  1  1  0  0  0
 52107  1  1  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 28 86  1  0  0  0  0
 26 82  1  0  0  0  0
 21 75  1  0  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 22 78  1  0  0  0  0
 22 79  1  0  0  0  0
 22 80  1  0  0  0  0
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
 32 88  1  0  0  0  0
 32 89  1  0  0  0  0
 32 90  1  0  0  0  0
 18 72  1  0  0  0  0
 18 73  1  0  0  0  0
 18 74  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
 13 70  1  0  0  0  0
  7 60  1  1  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
  8 63  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
 55108  1  0  0  0  0
 55109  1  0  0  0  0
 55110  1  0  0  0  0
 44 99  1  0  0  0  0
 44100  1  0  0  0  0
 44101  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 49103  1  0  0  0  0
 49104  1  0  0  0  0
 49105  1  0  0  0  0
  9 64  1  0  0  0  0
  9 65  1  0  0  0  0
  9 66  1  0  0  0  0
M  END

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
   -0.0183    3.4690    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    2.2273    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    1.2612    0.6117 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3402    1.2936    1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.1003    1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780   -1.0022    1.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.3341    2.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3055    0.3005    2.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -0.7050    4.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    1.5615   -0.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8469    0.5024   -1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    0.8566   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.3726   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.9974   -1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    1.7222   -2.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8629    2.1096   -3.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    3.4356   -3.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    3.6594   -4.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    4.3219   -2.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    0.5282   -2.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7761   -0.8245   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    0.7354   -4.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    0.5739   -1.8820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1688    0.3669   -0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -0.2951    0.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9060   -1.6379    0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -0.2511   -1.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4745   -1.2977   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   -0.3533   -2.3130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0419   -1.7156   -2.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -2.3857   -3.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -3.7955   -3.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -1.9158   -4.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121213D          

110112  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0036091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12O[C@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(=C([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]21OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O18/c1-16(2)34(46)53-28-17(3)27(48-19(5)39)26-31(51-22(8)42)36(14,54-24(10)44)15-37(26,55-25(11)45)38(47)18(4)29(49-20(6)40)33(56-38)35(12,13)32(52-23(9)43)30(28)50-21(7)41/h16,18,26-33,47H,3,15H2,1-2,4-14H3/t18-,26+,27+,28+,29+,30-,31-,32-,33-,36-,37-,38-/m1/s1

> <INCHI_KEY>
VJVKGUBLNAFZOG-DMNSQRRYSA-N

> <FORMULA>
C38H54O18

> <MOLECULAR_WEIGHT>
798.832

> <EXACT_MASS>
798.331014899

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.0673921134771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,5R,6S,7R,9S,10S,11S,13S,14S,15R)-2,4,5,7,10,11,14-heptakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-9-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.6477933620000003

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.694838578527857

> <JCHEM_PKA_STRONGEST_BASIC>
-4.394104600969569

> <JCHEM_POLAR_SURFACE_AREA>
239.85999999999996

> <JCHEM_REFRACTIVITY>
183.604

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,5R,6S,7R,9S,10S,11S,13S,14S,15R)-2,4,5,7,10,11,14-heptakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-9-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
   -0.0183    3.4690    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    2.2273    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    1.2612    0.6117 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3402    1.2936    1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.1003    1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780   -1.0022    1.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.3341    2.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3055    0.3005    2.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -0.7050    4.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    1.5615   -0.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8469    0.5024   -1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    0.8566   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.3726   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.9974   -1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    1.7222   -2.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8629    2.1096   -3.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    3.4356   -3.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    3.6594   -4.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    4.3219   -2.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    0.5282   -2.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7761   -0.8245   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    0.7354   -4.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    0.5739   -1.8820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1688    0.3669   -0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -0.2951    0.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9060   -1.6379    0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -0.2511   -1.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4745   -1.2977   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   -0.3533   -2.3130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0419   -1.7156   -2.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -2.3857   -3.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -3.7955   -3.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -1.9158   -4.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0858    1.7747    1.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    2.1406    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454    3.6348    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733    1.3831    0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.4471    2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -1.0373    3.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8362   -1.3473    4.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -2.2002    3.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -3.3329    2.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -4.3675    2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -3.5108    2.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    0.0957    3.7866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6153    1.2386    4.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    1.5314    5.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    2.7232    6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    0.9111    6.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    0.4514    2.3782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5764    1.7817    2.4262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4048    1.6562    3.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632    2.6640    4.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    2.3900    5.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    3.6598    4.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    4.1375    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    3.8989   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    0.2497    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    1.3215    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331    0.4878    2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    1.0648    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741   -0.6702    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -1.7173    3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -0.5026    4.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -0.6952    4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    2.4954   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -1.0330   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -0.8873   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -0.0862   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    2.5613   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    4.6977   -4.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    3.0103   -4.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    3.4645   -5.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.7828   -2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -1.1388   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -1.6233   -2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644    1.7140   -4.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -0.0282   -4.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.6698   -4.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7335   -2.0360   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    0.7411   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824   -1.0959   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454   -1.2826   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898   -2.3125   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    0.0383   -3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -3.8003   -3.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -4.2877   -2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -4.3453   -4.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752    3.9248    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    4.0507    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    4.0266    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    0.1962    2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -1.2258    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -1.7138    5.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -2.1296    4.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049   -0.4721    5.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -5.2354    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -4.6842    3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -3.9644    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -0.2531    4.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061    3.5495    5.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    3.0450    7.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    2.4581    6.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -0.3627    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    2.5742    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    2.9884    6.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272    1.3366    5.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    2.6554    4.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 81  1  1
 15 10  1  0
 34 35  1  6
  3 10  1  0
 40 41  1  0
 30 31  1  0
 51 52  1  0
 31 33  2  0
 51 34  1  0
 31 32  1  0
 52  2  1  0
 16 17  1  0
  2  3  1  0
 17 18  1  0
 23 29  1  0
 17 19  2  0
 27 28  1  0
 11 12  1  0
 29 27  1  0
 12 13  1  0
 29 30  1  0
 12 14  2  0
 27 25  1  0
  4  5  1  0
 25 26  1  1
  5  7  1  0
 34 39  1  0
  7  8  1  0
 40 42  1  6
  2  1  2  3
 39 40  1  0
 53 54  1  0
 51106  1  6
 54 56  2  0
 24 23  1  0
 54 55  1  0
 52 53  1  0
 42 43  1  0
 40 46  1  0
 43 44  1  0
 20 21  1  6
 43 45  2  0
 23 20  1  0
 35 36  1  0
 15 16  1  0
 36 37  1  0
 46 51  1  0
 36 38  2  0
 10 11  1  0
 46 47  1  0
 20 15  1  0
 47 48  1  0
  3  4  1  0
 48 49  1  0
 34 25  1  0
 48 50  2  0
 20 22  1  0
  5  6  2  0
 25 24  1  0
  7  9  1  0
 46102  1  1
 39 94  1  0
 39 95  1  0
 29 87  1  6
 27 83  1  6
 15 71  1  1
  3 59  1  6
 10 67  1  1
 52107  1  1
 28 84  1  0
 28 85  1  0
 28 86  1  0
 26 82  1  0
 21 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 22 80  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 32 88  1  0
 32 89  1  0
 32 90  1  0
 18 72  1  0
 18 73  1  0
 18 74  1  0
 13 68  1  0
 13 69  1  0
 13 70  1  0
  7 60  1  1
  8 61  1  0
  8 62  1  0
  8 63  1  0
  1 57  1  0
  1 58  1  0
 55108  1  0
 55109  1  0
 55110  1  0
 44 99  1  0
 44100  1  0
 44101  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
 49103  1  0
 49104  1  0
 49105  1  0
  9 64  1  0
  9 65  1  0
  9 66  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.018   3.469   0.698  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.197   2.227   1.178  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.241   1.261   0.612  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.340   1.294   1.572  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.846   0.100   1.984  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.478  -1.002   1.603  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.970   0.334   2.975  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.306   0.301   2.245  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.913  -0.705   4.090  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.874   1.562  -0.779  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.847   0.502  -1.042  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.098   0.857  -1.430  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.922  -0.373  -1.664  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.506   1.997  -1.591  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.959   1.722  -2.043  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.863   2.110  -3.131  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.157   3.436  -3.240  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.124   3.659  -4.361  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.679   4.322  -2.546  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.060   0.528  -2.595  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.776  -0.825  -2.445  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.209   0.735  -4.111  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.325   0.574  -1.882  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.169   0.367  -0.478  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.323  -0.295   0.064  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.906  -1.638   0.307  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.368  -0.251  -1.073  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.474  -1.298  -1.033  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.473  -0.353  -2.313  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.042  -1.716  -2.479  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.549  -2.386  -3.553  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.043  -3.796  -3.560  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.301  -1.916  -4.393  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.664   0.384   1.448  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.086   1.775   1.279  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.348   2.141   0.950  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.445   3.635   0.909  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.273   1.383   0.708  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.688  -0.447   2.289  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.930  -1.037   3.489  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.836  -1.347   4.684  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.131  -2.200   3.158  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.713  -3.333   2.686  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.663  -4.367   2.420  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.910  -3.511   2.512  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.931   0.096   3.787  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.615   1.239   4.342  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.367   1.531   5.648  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.172   2.723   6.067  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.613   0.911   6.383  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.381   0.451   2.378  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.576   1.782   2.426  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.405   1.656   3.489  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.463   2.664   4.402  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.543   2.390   5.403  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.247   3.660   4.419  0.00  0.00           O+0
HETATM   57  H   UNK     0      -0.740   4.138   1.163  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.544   3.899  -0.124  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.833   0.250   0.589  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.833   1.321   3.431  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.133   0.488   2.937  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.340   1.065   1.462  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.474  -0.670   1.766  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.078  -1.717   3.704  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.676  -0.503   4.848  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.934  -0.695   4.581  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.438   2.495  -0.657  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.863  -1.033  -0.795  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.570  -0.887  -2.561  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.968  -0.086  -1.803  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.276   2.561  -1.880  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.466   4.698  -4.342  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.995   3.010  -4.241  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.631   3.465  -5.316  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.784  -0.783  -2.871  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.850  -1.139  -1.400  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.270  -1.623  -2.992  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.664   1.714  -4.299  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.883  -0.028  -4.512  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.713   0.670  -4.701  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.710   1.600  -1.980  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.734  -2.036  -0.565  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.825   0.741  -1.131  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.182  -1.096  -0.226  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.045  -1.283  -1.968  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.090  -2.313  -0.894  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.967   0.038  -3.209  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.961  -3.800  -3.710  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.304  -4.288  -2.620  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.514  -4.345  -4.380  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.475   3.925   0.682  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.175   4.051   1.883  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.790   4.027   0.127  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.489   0.196   2.670  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.161  -1.226   1.692  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.243  -1.714   5.529  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.564  -2.130   4.449  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.405  -0.472   5.013  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.122  -5.235   1.939  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.210  -4.684   3.363  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.903  -3.964   1.746  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.110  -0.253   4.425  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.006   3.550   5.370  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.851   3.045   7.062  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.231   2.458   6.101  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.692  -0.363   2.117  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.287   2.574   2.691  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.362   2.988   6.300  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.527   1.337   5.695  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.513   2.655   4.979  0.00  0.00           H+0
CONECT    1    2   57   58                                                  
CONECT    2   52    3    1                                                  
CONECT    3   10    2    4   59                                             
CONECT    4    5    3                                                       
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   60                                             
CONECT    8    7   61   62   63                                             
CONECT    9    7   64   65   66                                             
CONECT   10   15    3   11   67                                             
CONECT   11   12   10                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   68   69   70                                             
CONECT   14   12                                                            
CONECT   15   10   16   20   71                                             
CONECT   16   17   15                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   72   73   74                                             
CONECT   19   17                                                            
CONECT   20   21   23   15   22                                             
CONECT   21   20   75   76   77                                             
CONECT   22   20   78   79   80                                             
CONECT   23   81   29   24   20                                             
CONECT   24   23   25                                                       
CONECT   25   27   26   34   24                                             
CONECT   26   25   82                                                       
CONECT   27   28   29   25   83                                             
CONECT   28   27   84   85   86                                             
CONECT   29   23   27   30   87                                             
CONECT   30   31   29                                                       
CONECT   31   30   33   32                                                  
CONECT   32   31   88   89   90                                             
CONECT   33   31                                                            
CONECT   34   35   51   39   25                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   91   92   93                                             
CONECT   38   36                                                            
CONECT   39   34   40   94   95                                             
CONECT   40   41   42   39   46                                             
CONECT   41   40   96   97   98                                             
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   99  100  101                                             
CONECT   45   43                                                            
CONECT   46   40   51   47  102                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48  103  104  105                                             
CONECT   50   48                                                            
CONECT   51   52   34  106   46                                             
CONECT   52   51    2   53  107                                             
CONECT   53   54   52                                                       
CONECT   54   53   56   55                                                  
CONECT   55   54  108  109  110                                             
CONECT   56   54                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   15                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   46                                                            
CONECT  103   49                                                            
CONECT  104   49                                                            
CONECT  105   49                                                            
CONECT  106   51                                                            
CONECT  107   52                                                            
CONECT  108   55                                                            
CONECT  109   55                                                            
CONECT  110   55                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  224    0
END

RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
   -0.0183    3.4690    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    2.2273    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    1.2612    0.6117 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3402    1.2936    1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.1003    1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780   -1.0022    1.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.3341    2.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3055    0.3005    2.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -0.7050    4.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    1.5615   -0.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8469    0.5024   -1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    0.8566   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.3726   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.9974   -1.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    1.7222   -2.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8629    2.1096   -3.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    3.4356   -3.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    3.6594   -4.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    4.3219   -2.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7761   -0.8245   -2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9060   -1.6379    0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -0.2511   -1.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4745   -1.2977   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   -0.3533   -2.3130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0419   -1.7156   -2.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0427   -3.7955   -3.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -1.9158   -4.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    0.3842    1.4479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0858    1.7747    1.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    2.1406    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454    3.6348    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733    1.3831    0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.4471    2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -1.0373    3.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8362   -1.3473    4.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -2.2002    3.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -3.3329    2.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -4.3675    2.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5764    1.7817    2.4262 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.4890    0.1962    2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5272    1.3366    5.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    2.6554    4.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₄O₁₈

Average Mass

798.8320 Da

Monoisotopic Mass

798.33101 Da

IUPAC Name

(1R,2R,4R,5R,6S,7R,9S,10S,11S,13S,14S,15R)-2,4,5,7,10,11,14-heptakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-9-yl 2-methylpropanoate

Traditional Name

(1R,2R,4R,5R,6S,7R,9S,10S,11S,13S,14S,15R)-2,4,5,7,10,11,14-heptakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-9-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12O[C@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(=C([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]21OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C38H54O18/c1-16(2)34(46)53-28-17(3)27(48-19(5)39)26-31(51-22(8)42)36(14,54-24(10)44)15-37(26,55-25(11)45)38(47)18(4)29(49-20(6)40)33(56-38)35(12,13)32(52-23(9)43)30(28)50-21(7)41/h16,18,26-33,47H,3,15H2,1-2,4-14H3/t18-,26+,27+,28+,29+,30-,31-,32-,33-,36-,37-,38-/m1/s1

InChI Key

VJVKGUBLNAFZOG-DMNSQRRYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia esula	JEOL database	Vasas, A., et al, J. Nat. Prod. 74, 1453 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Monosaccharide
Cyclitol or derivatives
Tetrahydrofuran
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

oxolanes (CHEBI:68177 )

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	2.52	ALOGPS
logP	1.65	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.69	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	239.86 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	183.6 m³·mol⁻¹	ChemAxon
Polarizability	79.07 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35518154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53359711

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vasas, A., et al. (2011). Vasas, A., et al, J. Nat. Prod. 74, 1453 (2011). J. Nat. Prod..

Showing NP-Card for esulatin H (NP0036091)

MOL for NP0036091 (esulatin H)

3D MOL for NP0036091 (esulatin H)

3D SDF for NP0036091 (esulatin H)

3D-SDF for NP0036091 (esulatin H)

PDB for NP0036091 (esulatin H)

3D PDB for NP0036091 (esulatin H)

SMILES for NP0036091 (esulatin H)

INCHI for NP0036091 (esulatin H)

Structure for NP0036091 (esulatin H)

3D Structure for NP0036091 (esulatin H)