NP-MRD: Showing NP-Card for prieurianoside (NP0029461)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 21:04:52 UTC

Updated at

2021-06-29 23:56:49 UTC

NP-MRD ID

NP0029461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

prieurianoside

Provided By

JEOL Database JEOL Logo

Description

prieurianoside is found in Trichilia prieuriana. prieurianoside was first documented in 2000 (Olugbade, T.A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123043D          

114118  0  0  0  0            999 V2000
   -8.1399    1.7835    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829    1.7121    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746    0.7366    1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786    2.8920    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    2.9527   -0.1633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6860    2.3604   -1.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4484    3.2005   -2.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9814    3.2310   -2.5605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4819    1.8995   -2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748    3.8755   -3.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2591    5.0336   -3.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7952    5.5021   -5.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5541    5.9649   -2.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    2.2846   -1.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9879    1.6076   -3.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6759    0.8049   -3.3349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9269    1.3501   -2.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2435    2.6623   -2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    0.5014   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.7121   -1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.6329   -1.1581 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6843   -1.2294    0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6408   -2.2147    1.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8867   -3.5529    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -2.5174    0.3852 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6922   -3.5301    1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -3.7341    0.6288 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0103   -4.2420   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428   -4.4743   -1.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2108   -4.9443   -2.6579 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4700   -3.9747   -3.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -5.5105   -0.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4256   -5.6845   -0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903   -5.0581    1.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6717   -6.0946    1.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -4.7433    1.5899 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7396   -4.2275    2.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -1.6276    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -2.3167    3.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.1644    2.5383 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2474    0.6676    1.9042 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9798    0.3063    0.4228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2107    0.7473   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    1.1165   -0.1562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4131    1.3986    0.8405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6249    2.1594    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2840    3.5381   -0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    4.3947    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    5.7738    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    4.1002    2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    1.5019   -1.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7572    0.1225   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3038    2.5461    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4681    0.8165    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7217    2.0079    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    4.0082   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072    2.4522    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    1.3465   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    4.2309   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967    2.7963   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3090    3.7437   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4475    1.9606   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4171    3.2999   -4.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3569    6.4695   -5.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8833    5.6140   -5.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5702    4.8012   -6.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6338    6.0139   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0773    5.6719   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1978    6.9735   -2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    3.3248   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    2.3738   -4.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155    0.9315   -3.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -0.2623   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    0.9236   -4.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    3.2696   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    3.3210   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    2.4173   -3.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -1.1147   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.6656   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -2.6392   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.3505    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -4.2420    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -4.0750    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -3.3846    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -2.8887   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -1.6332    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562   -2.7744    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -3.5152   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -5.0701   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -5.8894   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -3.8215   -2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -6.4871   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8603   -6.2181   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7437   -4.1856    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824   -5.8336    2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -5.6663    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -3.9698    3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.0104    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    0.1193    3.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.4984    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.7320    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    0.2674   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    0.5552   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.8261   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    2.1038   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    0.4555    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    2.0045    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    2.1239    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    6.1234   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    6.4549    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    5.7695    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -0.3681   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.2485    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -0.5876   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 46  1  0  0  0  0
 46 45  1  0  0  0  0
 23 25  1  6  0  0  0
 42 43  1  6  0  0  0
 23 24  1  0  0  0  0
 17 18  1  6  0  0  0
 40 38  1  0  0  0  0
 32 29  1  0  0  0  0
 22 81  1  1  0  0  0
 29 28  1  0  0  0  0
 51 52  1  1  0  0  0
 51 17  1  0  0  0  0
 28 27  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 51  1  0  0  0  0
 14  6  1  0  0  0  0
  5  6  1  0  0  0  0
 30 31  1  0  0  0  0
  6  7  1  0  0  0  0
 27 36  1  0  0  0  0
  7  8  1  0  0  0  0
 36 34  1  0  0  0  0
  8 10  1  0  0  0  0
 34 32  1  0  0  0  0
 10 11  2  3  0  0  0
 40 41  1  0  0  0  0
 11 12  1  0  0  0  0
 38 23  1  0  0  0  0
 11 13  1  0  0  0  0
 23 22  1  0  0  0  0
 38 39  2  0  0  0  0
 42 41  1  0  0  0  0
  5  4  1  0  0  0  0
 42 22  1  0  0  0  0
 46 47  1  0  0  0  0
 42 44  1  0  0  0  0
  8  9  1  0  0  0  0
 22 21  1  0  0  0  0
 47 48  1  0  0  0  0
 21 20  1  0  0  0  0
 48 49  1  0  0  0  0
 20 19  2  0  0  0  0
  4  2  1  0  0  0  0
 44 19  1  0  0  0  0
  2  1  1  0  0  0  0
 44 45  1  0  0  0  0
 48 50  2  0  0  0  0
 19 17  1  0  0  0  0
  2  3  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 29 30  1  0  0  0  0
 27 87  1  6  0  0  0
 32 92  1  1  0  0  0
 33 93  1  0  0  0  0
 34 94  1  6  0  0  0
 35 95  1  0  0  0  0
 36 96  1  1  0  0  0
 37 97  1  0  0  0  0
 30 89  1  0  0  0  0
 30 90  1  0  0  0  0
 29 88  1  6  0  0  0
 31 91  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 21 79  1  0  0  0  0
 21 80  1  0  0  0  0
 20 78  1  0  0  0  0
 44105  1  6  0  0  0
 46108  1  1  0  0  0
 45106  1  0  0  0  0
 45107  1  0  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 43102  1  0  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
 24 82  1  0  0  0  0
 24 83  1  0  0  0  0
 24 84  1  0  0  0  0
 18 75  1  0  0  0  0
 18 76  1  0  0  0  0
 18 77  1  0  0  0  0
 52112  1  0  0  0  0
 52113  1  0  0  0  0
 52114  1  0  0  0  0
 16 73  1  0  0  0  0
 16 74  1  0  0  0  0
 15 71  1  0  0  0  0
 15 72  1  0  0  0  0
 14 70  1  6  0  0  0
  6 58  1  1  0  0  0
  5 56  1  0  0  0  0
  5 57  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  1  0  0  0
 10 63  1  0  0  0  0
 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
  9 62  1  0  0  0  0
 49109  1  0  0  0  0
 49110  1  0  0  0  0
 49111  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
M  END

     RDKit          3D

114118  0  0  0  0  0  0  0  0999 V2000
   -8.1399    1.7835    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829    1.7121    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746    0.7366    1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786    2.8920    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    2.9527   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    2.3604   -1.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4484    3.2005   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814    3.2310   -2.5605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4819    1.8995   -2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748    3.8755   -3.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2591    5.0336   -3.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7952    5.5021   -5.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5541    5.9649   -2.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    2.2846   -1.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9879    1.6076   -3.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    0.8049   -3.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    1.3501   -2.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2435    2.6623   -2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    0.5014   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.7121   -1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.6329   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -1.2294    0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6408   -2.2147    1.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8867   -3.5529    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -2.5174    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922   -3.5301    1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -3.7341    0.6288 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0103   -4.2420   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428   -4.4743   -1.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2108   -4.9443   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700   -3.9747   -3.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -5.5105   -0.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4256   -5.6845   -0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903   -5.0581    1.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6717   -6.0946    1.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -4.7433    1.5899 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7396   -4.2275    2.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -1.6276    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -2.3167    3.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.1644    2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    0.6676    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    0.3063    0.4228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2107    0.7473   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    1.1165   -0.1562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4131    1.3986    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    2.1594    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2840    3.5381   -0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    4.3947    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    5.7738    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    4.1002    2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    1.5019   -1.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7572    0.1225   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3038    2.5461    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4681    0.8165    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7217    2.0079    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    4.0082   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072    2.4522    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    1.3465   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    4.2309   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967    2.7963   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3090    3.7437   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4475    1.9606   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4171    3.2999   -4.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3569    6.4695   -5.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8833    5.6140   -5.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5702    4.8012   -6.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6338    6.0139   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0773    5.6719   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1978    6.9735   -2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    3.3248   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    2.3738   -4.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155    0.9315   -3.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -0.2623   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    0.9236   -4.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    3.2696   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    3.3210   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    2.4173   -3.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -1.1147   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.6656   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -2.6392   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.3505    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -4.2420    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -4.0750    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -3.3846    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -2.8887   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -1.6332    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562   -2.7744    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -3.5152   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -5.0701   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -5.8894   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -3.8215   -2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -6.4871   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8603   -6.2181   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7437   -4.1856    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824   -5.8336    2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -5.6663    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -3.9698    3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.0104    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    0.1193    3.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.4984    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.7320    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    0.2674   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    0.5552   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.8261   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    2.1038   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    0.4555    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    2.0045    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    2.1239    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    6.1234   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    6.4549    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    5.7695    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -0.3681   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.2485    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -0.5876   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 46  1  0
 46 45  1  0
 23 25  1  6
 42 43  1  6
 23 24  1  0
 17 18  1  6
 40 38  1  0
 32 29  1  0
 22 81  1  1
 29 28  1  0
 51 52  1  1
 51 17  1  0
 28 27  1  0
 32 33  1  0
 34 35  1  0
 36 37  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 51  1  0
 14  6  1  0
  5  6  1  0
 30 31  1  0
  6  7  1  0
 27 36  1  0
  7  8  1  0
 36 34  1  0
  8 10  1  0
 34 32  1  0
 10 11  2  3
 40 41  1  0
 11 12  1  0
 38 23  1  0
 11 13  1  0
 23 22  1  0
 38 39  2  0
 42 41  1  0
  5  4  1  0
 42 22  1  0
 46 47  1  0
 42 44  1  0
  8  9  1  0
 22 21  1  0
 47 48  1  0
 21 20  1  0
 48 49  1  0
 20 19  2  0
  4  2  1  0
 44 19  1  0
  2  1  1  0
 44 45  1  0
 48 50  2  0
 19 17  1  0
  2  3  2  0
 25 26  1  0
 27 26  1  0
 29 30  1  0
 27 87  1  6
 32 92  1  1
 33 93  1  0
 34 94  1  6
 35 95  1  0
 36 96  1  1
 37 97  1  0
 30 89  1  0
 30 90  1  0
 29 88  1  6
 31 91  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 21 79  1  0
 21 80  1  0
 20 78  1  0
 44105  1  6
 46108  1  1
 45106  1  0
 45107  1  0
 25 85  1  0
 25 86  1  0
 43102  1  0
 43103  1  0
 43104  1  0
 24 82  1  0
 24 83  1  0
 24 84  1  0
 18 75  1  0
 18 76  1  0
 18 77  1  0
 52112  1  0
 52113  1  0
 52114  1  0
 16 73  1  0
 16 74  1  0
 15 71  1  0
 15 72  1  0
 14 70  1  6
  6 58  1  1
  5 56  1  0
  5 57  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  1
 10 63  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
  9 62  1  0
 49109  1  0
 49110  1  0
 49111  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
M  END


  Mrv1652306192123043D          

114118  0  0  0  0            999 V2000
   -8.1399    1.7835    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829    1.7121    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746    0.7366    1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786    2.8920    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    2.9527   -0.1633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6860    2.3604   -1.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4484    3.2005   -2.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9814    3.2310   -2.5605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4819    1.8995   -2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748    3.8755   -3.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2591    5.0336   -3.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7952    5.5021   -5.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5541    5.9649   -2.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    2.2846   -1.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9879    1.6076   -3.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6759    0.8049   -3.3349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9269    1.3501   -2.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2435    2.6623   -2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    0.5014   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.7121   -1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.6329   -1.1581 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6843   -1.2294    0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6408   -2.2147    1.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8867   -3.5529    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -2.5174    0.3852 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6922   -3.5301    1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -3.7341    0.6288 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0103   -4.2420   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428   -4.4743   -1.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2108   -4.9443   -2.6579 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4700   -3.9747   -3.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -5.5105   -0.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4256   -5.6845   -0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903   -5.0581    1.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6717   -6.0946    1.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -4.7433    1.5899 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7396   -4.2275    2.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -1.6276    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -2.3167    3.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.1644    2.5383 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2474    0.6676    1.9042 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9798    0.3063    0.4228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2107    0.7473   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    1.1165   -0.1562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4131    1.3986    0.8405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6249    2.1594    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2840    3.5381   -0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    4.3947    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    5.7738    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    4.1002    2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    1.5019   -1.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7572    0.1225   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3038    2.5461    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4681    0.8165    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7217    2.0079    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    4.0082   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072    2.4522    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    1.3465   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    4.2309   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967    2.7963   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3090    3.7437   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4475    1.9606   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4171    3.2999   -4.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3569    6.4695   -5.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8833    5.6140   -5.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5702    4.8012   -6.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6338    6.0139   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0773    5.6719   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1978    6.9735   -2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    3.3248   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    2.3738   -4.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155    0.9315   -3.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -0.2623   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    0.9236   -4.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    3.2696   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    3.3210   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    2.4173   -3.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -1.1147   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.6656   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -2.6392   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.3505    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -4.2420    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -4.0750    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -3.3846    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -2.8887   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -1.6332    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562   -2.7744    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -3.5152   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -5.0701   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -5.8894   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -3.8215   -2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -6.4871   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8603   -6.2181   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7437   -4.1856    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824   -5.8336    2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -5.6663    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -3.9698    3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.0104    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    0.1193    3.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.4984    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.7320    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    0.2674   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    0.5552   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.8261   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    2.1038   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    0.4555    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    2.0045    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    2.1239    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    6.1234   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    6.4549    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    5.7695    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -0.3681   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.2485    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -0.5876   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 46  1  0  0  0  0
 46 45  1  0  0  0  0
 23 25  1  6  0  0  0
 42 43  1  6  0  0  0
 23 24  1  0  0  0  0
 17 18  1  6  0  0  0
 40 38  1  0  0  0  0
 32 29  1  0  0  0  0
 22 81  1  1  0  0  0
 29 28  1  0  0  0  0
 51 52  1  1  0  0  0
 51 17  1  0  0  0  0
 28 27  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 51  1  0  0  0  0
 14  6  1  0  0  0  0
  5  6  1  0  0  0  0
 30 31  1  0  0  0  0
  6  7  1  0  0  0  0
 27 36  1  0  0  0  0
  7  8  1  0  0  0  0
 36 34  1  0  0  0  0
  8 10  1  0  0  0  0
 34 32  1  0  0  0  0
 10 11  2  3  0  0  0
 40 41  1  0  0  0  0
 11 12  1  0  0  0  0
 38 23  1  0  0  0  0
 11 13  1  0  0  0  0
 23 22  1  0  0  0  0
 38 39  2  0  0  0  0
 42 41  1  0  0  0  0
  5  4  1  0  0  0  0
 42 22  1  0  0  0  0
 46 47  1  0  0  0  0
 42 44  1  0  0  0  0
  8  9  1  0  0  0  0
 22 21  1  0  0  0  0
 47 48  1  0  0  0  0
 21 20  1  0  0  0  0
 48 49  1  0  0  0  0
 20 19  2  0  0  0  0
  4  2  1  0  0  0  0
 44 19  1  0  0  0  0
  2  1  1  0  0  0  0
 44 45  1  0  0  0  0
 48 50  2  0  0  0  0
 19 17  1  0  0  0  0
  2  3  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 29 30  1  0  0  0  0
 27 87  1  6  0  0  0
 32 92  1  1  0  0  0
 33 93  1  0  0  0  0
 34 94  1  6  0  0  0
 35 95  1  0  0  0  0
 36 96  1  1  0  0  0
 37 97  1  0  0  0  0
 30 89  1  0  0  0  0
 30 90  1  0  0  0  0
 29 88  1  6  0  0  0
 31 91  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 21 79  1  0  0  0  0
 21 80  1  0  0  0  0
 20 78  1  0  0  0  0
 44105  1  6  0  0  0
 46108  1  1  0  0  0
 45106  1  0  0  0  0
 45107  1  0  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 43102  1  0  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
 24 82  1  0  0  0  0
 24 83  1  0  0  0  0
 24 84  1  0  0  0  0
 18 75  1  0  0  0  0
 18 76  1  0  0  0  0
 18 77  1  0  0  0  0
 52112  1  0  0  0  0
 52113  1  0  0  0  0
 52114  1  0  0  0  0
 16 73  1  0  0  0  0
 16 74  1  0  0  0  0
 15 71  1  0  0  0  0
 15 72  1  0  0  0  0
 14 70  1  6  0  0  0
  6 58  1  1  0  0  0
  5 56  1  0  0  0  0
  5 57  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  1  0  0  0
 10 63  1  0  0  0  0
 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
  9 62  1  0  0  0  0
 49109  1  0  0  0  0
 49110  1  0  0  0  0
 49111  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]2(C(=O)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@@]23[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O12/c1-21(2)15-25(44)16-24(19-49-22(3)42)26-11-14-39(7)27-9-10-30-37(5,28(27)17-32(40(26,39)8)51-23(4)43)13-12-31(45)38(30,6)20-50-36-35(48)34(47)33(46)29(18-41)52-36/h9,15,24-26,28-30,32-36,41,44,46-48H,10-14,16-20H2,1-8H3/t24-,25-,26+,28-,29-,30-,32-,33-,34+,35-,36-,37-,38-,39-,40-/m1/s1

> <INCHI_KEY>
SMIXWDJGSDWLEP-NCYVVFIZSA-N

> <FORMULA>
C40H62O12

> <MOLECULAR_WEIGHT>
734.924

> <EXACT_MASS>
734.424127436

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.96328628623067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-[(1S,2R,6S,7R,11R,14S,15S,16R)-16-(acetyloxy)-2,6,11,15-tetramethyl-5-oxo-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-4-hydroxy-6-methylhept-5-en-1-yl acetate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.324155049

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.192191438889633

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210014021360237

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8511003229867864

> <JCHEM_POLAR_SURFACE_AREA>
189.28

> <JCHEM_REFRACTIVITY>
191.36270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-2-[(1S,2R,6S,7R,11R,14S,15S,16R)-16-(acetyloxy)-2,6,11,15-tetramethyl-5-oxo-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-4-hydroxy-6-methylhept-5-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114118  0  0  0  0  0  0  0  0999 V2000
   -8.1399    1.7835    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829    1.7121    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746    0.7366    1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786    2.8920    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    2.9527   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    2.3604   -1.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4484    3.2005   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814    3.2310   -2.5605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4819    1.8995   -2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748    3.8755   -3.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2591    5.0336   -3.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7952    5.5021   -5.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5541    5.9649   -2.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    2.2846   -1.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9879    1.6076   -3.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    0.8049   -3.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    1.3501   -2.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2435    2.6623   -2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    0.5014   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.7121   -1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.6329   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -1.2294    0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6408   -2.2147    1.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8867   -3.5529    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -2.5174    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922   -3.5301    1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -3.7341    0.6288 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0103   -4.2420   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428   -4.4743   -1.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2108   -4.9443   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700   -3.9747   -3.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -5.5105   -0.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4256   -5.6845   -0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903   -5.0581    1.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6717   -6.0946    1.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -4.7433    1.5899 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7396   -4.2275    2.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -1.6276    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -2.3167    3.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.1644    2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    0.6676    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    0.3063    0.4228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2107    0.7473   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    1.1165   -0.1562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4131    1.3986    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    2.1594    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2840    3.5381   -0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    4.3947    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    5.7738    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    4.1002    2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    1.5019   -1.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7572    0.1225   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3038    2.5461    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4681    0.8165    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7217    2.0079    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    4.0082   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072    2.4522    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    1.3465   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    4.2309   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967    2.7963   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3090    3.7437   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4475    1.9606   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4171    3.2999   -4.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3569    6.4695   -5.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8833    5.6140   -5.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5702    4.8012   -6.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6338    6.0139   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0773    5.6719   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1978    6.9735   -2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    3.3248   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    2.3738   -4.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155    0.9315   -3.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -0.2623   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    0.9236   -4.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    3.2696   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    3.3210   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    2.4173   -3.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -1.1147   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.6656   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -2.6392   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.3505    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -4.2420    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -4.0750    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -3.3846    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -2.8887   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -1.6332    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562   -2.7744    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -3.5152   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -5.0701   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -5.8894   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -3.8215   -2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -6.4871   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8603   -6.2181   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7437   -4.1856    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824   -5.8336    2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -5.6663    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -3.9698    3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.0104    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    0.1193    3.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.4984    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.7320    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    0.2674   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    0.5552   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.8261   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    2.1038   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    0.4555    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    2.0045    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    2.1239    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    6.1234   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    6.4549    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    5.7695    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -0.3681   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.2485    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -0.5876   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 46  1  0
 46 45  1  0
 23 25  1  6
 42 43  1  6
 23 24  1  0
 17 18  1  6
 40 38  1  0
 32 29  1  0
 22 81  1  1
 29 28  1  0
 51 52  1  1
 51 17  1  0
 28 27  1  0
 32 33  1  0
 34 35  1  0
 36 37  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 51  1  0
 14  6  1  0
  5  6  1  0
 30 31  1  0
  6  7  1  0
 27 36  1  0
  7  8  1  0
 36 34  1  0
  8 10  1  0
 34 32  1  0
 10 11  2  3
 40 41  1  0
 11 12  1  0
 38 23  1  0
 11 13  1  0
 23 22  1  0
 38 39  2  0
 42 41  1  0
  5  4  1  0
 42 22  1  0
 46 47  1  0
 42 44  1  0
  8  9  1  0
 22 21  1  0
 47 48  1  0
 21 20  1  0
 48 49  1  0
 20 19  2  0
  4  2  1  0
 44 19  1  0
  2  1  1  0
 44 45  1  0
 48 50  2  0
 19 17  1  0
  2  3  2  0
 25 26  1  0
 27 26  1  0
 29 30  1  0
 27 87  1  6
 32 92  1  1
 33 93  1  0
 34 94  1  6
 35 95  1  0
 36 96  1  1
 37 97  1  0
 30 89  1  0
 30 90  1  0
 29 88  1  6
 31 91  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 21 79  1  0
 21 80  1  0
 20 78  1  0
 44105  1  6
 46108  1  1
 45106  1  0
 45107  1  0
 25 85  1  0
 25 86  1  0
 43102  1  0
 43103  1  0
 43104  1  0
 24 82  1  0
 24 83  1  0
 24 84  1  0
 18 75  1  0
 18 76  1  0
 18 77  1  0
 52112  1  0
 52113  1  0
 52114  1  0
 16 73  1  0
 16 74  1  0
 15 71  1  0
 15 72  1  0
 14 70  1  6
  6 58  1  1
  5 56  1  0
  5 57  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  1
 10 63  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
  9 62  1  0
 49109  1  0
 49110  1  0
 49111  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.140   1.784   1.140  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.683   1.712   0.799  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.975   0.737   1.002  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.279   2.892   0.251  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.905   2.953  -0.163  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.686   2.360  -1.569  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.448   3.200  -2.648  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.981   3.231  -2.561  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.482   1.900  -2.506  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.575   3.876  -3.786  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.259   5.034  -3.876  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.795   5.502  -5.205  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.554   5.965  -2.732  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.169   2.285  -1.962  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.988   1.608  -3.364  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.676   0.805  -3.335  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.927   1.350  -2.103  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.244   2.662  -2.604  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.155   0.501  -1.438  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.526  -0.712  -1.884  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.460  -1.633  -1.158  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.684  -1.229   0.316  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.641  -2.215   1.091  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.887  -3.553   1.315  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.984  -2.517   0.385  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.692  -3.530   1.105  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.024  -3.734   0.629  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.010  -4.242  -0.703  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.343  -4.474  -1.206  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.211  -4.944  -2.658  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.470  -3.975  -3.405  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.080  -5.511  -0.347  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.426  -5.684  -0.793  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.090  -5.058   1.114  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.672  -6.095   1.921  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.676  -4.743   1.590  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.740  -4.228   2.929  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.982  -1.628   2.472  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.046  -2.317   3.493  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.348  -0.164   2.538  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.247   0.668   1.904  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.980   0.306   0.423  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.211   0.747  -0.420  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.736   1.117  -0.156  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.413   1.399   0.841  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.625   2.159   0.234  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.284   3.538  -0.007  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.385   4.395   1.044  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.991   5.774   0.613  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.744   4.100   2.174  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.133   1.502  -1.081  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.757   0.123  -0.682  0.00  0.00           C+0
HETATM   53  H   UNK     0      -8.304   2.546   1.905  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.468   0.817   1.532  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.722   2.008   0.243  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.611   4.008  -0.149  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.307   2.452   0.594  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.103   1.347  -1.590  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.068   4.231  -2.635  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.197   2.796  -3.636  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.309   3.744  -1.658  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.447   1.961  -2.606  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.417   3.300  -4.699  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.357   6.470  -5.471  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.883   5.614  -5.155  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.570   4.801  -6.016  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.634   6.014  -2.557  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.077   5.672  -1.795  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.198   6.973  -2.969  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.827   3.325  -2.047  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.948   2.374  -4.146  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.816   0.932  -3.607  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.908  -0.262  -3.248  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.117   0.924  -4.270  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.202   3.270  -1.815  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.926   3.321  -3.150  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.569   2.417  -3.301  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.112  -1.115  -2.805  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.400  -1.666  -1.718  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.029  -2.639  -1.200  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.707  -1.351   0.812  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.445  -4.242   1.960  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.703  -4.075   0.371  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.921  -3.385   1.805  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.815  -2.889  -0.630  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.619  -1.633   0.333  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.556  -2.774   0.668  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.878  -3.515  -1.209  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.188  -5.070  -3.134  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.661  -5.889  -2.720  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.656  -3.821  -2.889  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.585  -6.487  -0.419  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.860  -6.218  -0.096  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.744  -4.186   1.240  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.482  -5.834   2.846  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.085  -5.666   1.640  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.820  -3.970   3.153  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.323  -0.010   2.070  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.450   0.119   3.592  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.342   0.498   2.500  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.495   1.732   1.997  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.138   0.267  -0.115  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.081   0.555  -1.489  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.380   1.826  -0.312  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.140   2.104  -0.410  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.763   0.456   1.276  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.023   2.005   1.666  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.413   2.124   0.990  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.666   6.123  -0.171  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.063   6.455   1.466  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.043   5.769   0.258  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.277  -0.368  -1.510  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.496   0.249   0.115  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.014  -0.588  -0.310  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   56   57                                             
CONECT    6   14    5    7   58                                             
CONECT    7    6    8   59   60                                             
CONECT    8    7   10    9   61                                             
CONECT    9    8   62                                                       
CONECT   10    8   11   63                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   64   65   66                                             
CONECT   13   11   67   68   69                                             
CONECT   14   15   51    6   70                                             
CONECT   15   16   14   71   72                                             
CONECT   16   17   15   73   74                                             
CONECT   17   18   51   16   19                                             
CONECT   18   17   75   76   77                                             
CONECT   19   20   44   17                                                  
CONECT   20   21   19   78                                                  
CONECT   21   22   20   79   80                                             
CONECT   22   81   23   42   21                                             
CONECT   23   25   24   38   22                                             
CONECT   24   23   82   83   84                                             
CONECT   25   23   26   85   86                                             
CONECT   26   25   27                                                       
CONECT   27   28   36   26   87                                             
CONECT   28   29   27                                                       
CONECT   29   32   28   30   88                                             
CONECT   30   31   29   89   90                                             
CONECT   31   30   91                                                       
CONECT   32   29   33   34   92                                             
CONECT   33   32   93                                                       
CONECT   34   35   36   32   94                                             
CONECT   35   34   95                                                       
CONECT   36   37   27   34   96                                             
CONECT   37   36   97                                                       
CONECT   38   40   23   39                                                  
CONECT   39   38                                                            
CONECT   40   38   41   98   99                                             
CONECT   41   40   42  100  101                                             
CONECT   42   43   41   22   44                                             
CONECT   43   42  102  103  104                                             
CONECT   44   42   19   45  105                                             
CONECT   45   46   44  106  107                                             
CONECT   46   51   45   47  108                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48  109  110  111                                             
CONECT   50   48                                                            
CONECT   51   46   52   17   14                                             
CONECT   52   51  112  113  114                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   27                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   40                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
CONECT  112   52                                                            
CONECT  113   52                                                            
CONECT  114   52                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  236    0
END

RDKit          3D

114118  0  0  0  0  0  0  0  0999 V2000
   -8.1399    1.7835    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829    1.7121    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746    0.7366    1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786    2.8920    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046    2.9527   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    2.3604   -1.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4484    3.2005   -2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814    3.2310   -2.5605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4819    1.8995   -2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748    3.8755   -3.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2591    5.0336   -3.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7952    5.5021   -5.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5541    5.9649   -2.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    2.2846   -1.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9879    1.6076   -3.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    0.8049   -3.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    1.3501   -2.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2435    2.6623   -2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    0.5014   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.7121   -1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.6329   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -1.2294    0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6408   -2.2147    1.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8867   -3.5529    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -2.5174    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922   -3.5301    1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -3.7341    0.6288 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0103   -4.2420   -0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428   -4.4743   -1.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2108   -4.9443   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700   -3.9747   -3.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -5.5105   -0.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4256   -5.6845   -0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903   -5.0581    1.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6717   -6.0946    1.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -4.7433    1.5899 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7396   -4.2275    2.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -1.6276    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -2.3167    3.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.1644    2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    0.6676    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    0.3063    0.4228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2107    0.7473   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    1.1165   -0.1562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4131    1.3986    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    2.1594    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2840    3.5381   -0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    4.3947    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    5.7738    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    4.1002    2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    1.5019   -1.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7572    0.1225   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3038    2.5461    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4681    0.8165    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7217    2.0079    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    4.0082   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072    2.4522    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    1.3465   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    4.2309   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967    2.7963   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3090    3.7437   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4475    1.9606   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4171    3.2999   -4.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3569    6.4695   -5.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8833    5.6140   -5.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5702    4.8012   -6.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6338    6.0139   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0773    5.6719   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1978    6.9735   -2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    3.3248   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    2.3738   -4.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155    0.9315   -3.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -0.2623   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    0.9236   -4.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    3.2696   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    3.3210   -3.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    2.4173   -3.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -1.1147   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.6656   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -2.6392   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.3505    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -4.2420    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -4.0750    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -3.3846    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -2.8887   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -1.6332    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562   -2.7744    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -3.5152   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -5.0701   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -5.8894   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -3.8215   -2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -6.4871   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8603   -6.2181   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7437   -4.1856    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824   -5.8336    2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -5.6663    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -3.9698    3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.0104    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    0.1193    3.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.4984    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.7320    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    0.2674   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    0.5552   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.8261   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    2.1038   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    0.4555    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    2.0045    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    2.1239    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    6.1234   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    6.4549    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    5.7695    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -0.3681   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.2485    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -0.5876   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 46  1  0
 46 45  1  0
 23 25  1  6
 42 43  1  6
 23 24  1  0
 17 18  1  6
 40 38  1  0
 32 29  1  0
 22 81  1  1
 29 28  1  0
 51 52  1  1
 51 17  1  0
 28 27  1  0
 32 33  1  0
 34 35  1  0
 36 37  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 51  1  0
 14  6  1  0
  5  6  1  0
 30 31  1  0
  6  7  1  0
 27 36  1  0
  7  8  1  0
 36 34  1  0
  8 10  1  0
 34 32  1  0
 10 11  2  3
 40 41  1  0
 11 12  1  0
 38 23  1  0
 11 13  1  0
 23 22  1  0
 38 39  2  0
 42 41  1  0
  5  4  1  0
 42 22  1  0
 46 47  1  0
 42 44  1  0
  8  9  1  0
 22 21  1  0
 47 48  1  0
 21 20  1  0
 48 49  1  0
 20 19  2  0
  4  2  1  0
 44 19  1  0
  2  1  1  0
 44 45  1  0
 48 50  2  0
 19 17  1  0
  2  3  2  0
 25 26  1  0
 27 26  1  0
 29 30  1  0
 27 87  1  6
 32 92  1  1
 33 93  1  0
 34 94  1  6
 35 95  1  0
 36 96  1  1
 37 97  1  0
 30 89  1  0
 30 90  1  0
 29 88  1  6
 31 91  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 21 79  1  0
 21 80  1  0
 20 78  1  0
 44105  1  6
 46108  1  1
 45106  1  0
 45107  1  0
 25 85  1  0
 25 86  1  0
 43102  1  0
 43103  1  0
 43104  1  0
 24 82  1  0
 24 83  1  0
 24 84  1  0
 18 75  1  0
 18 76  1  0
 18 77  1  0
 52112  1  0
 52113  1  0
 52114  1  0
 16 73  1  0
 16 74  1  0
 15 71  1  0
 15 72  1  0
 14 70  1  6
  6 58  1  1
  5 56  1  0
  5 57  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  1
 10 63  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
  9 62  1  0
 49109  1  0
 49110  1  0
 49111  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂O₁₂

Average Mass

734.9240 Da

Monoisotopic Mass

734.42413 Da

IUPAC Name

(2S,4S)-2-[(1S,2R,6S,7R,11R,14S,15S,16R)-16-(acetyloxy)-2,6,11,15-tetramethyl-5-oxo-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-4-hydroxy-6-methylhept-5-en-1-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]2(C(=O)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@@]23[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C40H62O12/c1-21(2)15-25(44)16-24(19-49-22(3)42)26-11-14-39(7)27-9-10-30-37(5,28(27)17-32(40(26,39)8)51-23(4)43)13-12-31(45)38(30,6)20-50-36-35(48)34(47)33(46)29(18-41)52-36/h9,15,24-26,28-30,32-36,41,44,46-48H,10-14,16-20H2,1-8H3/t24-,25-,26+,28-,29-,30-,32-,33-,34+,35-,36-,37-,38-,39-,40-/m1/s1

InChI Key

SMIXWDJGSDWLEP-NCYVVFIZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 360 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 360 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Trichilia prieureana	JEOL database	Olugbade, T.A., et al, Phytochemistry 54, 867 (2000)

Chemical Taxonomy

Classification

Not classified

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	3.19	ALOGPS
logP	2.32	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	191.36 m³·mol⁻¹	ChemAxon
Polarizability	81.96 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Olugbade, T.A., et al. (2000). Olugbade, T.A., et al, Phytochemistry 54, 867 (2000). Phytochem..

Showing NP-Card for prieurianoside (NP0029461)

MOL for NP0029461 (prieurianoside)

3D MOL for NP0029461 (prieurianoside)

3D SDF for NP0029461 (prieurianoside)

3D-SDF for NP0029461 (prieurianoside)

PDB for NP0029461 (prieurianoside)

3D PDB for NP0029461 (prieurianoside)

SMILES for NP0029461 (prieurianoside)

INCHI for NP0029461 (prieurianoside)

Structure for NP0029461 (prieurianoside)

3D Structure for NP0029461 (prieurianoside)