NP-MRD: Showing NP-Card for cimiracemoside E (NP0029189)

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Record Information

Version

2.0

Created at

2021-06-19 20:53:00 UTC

Updated at

2021-06-29 23:56:24 UTC

NP-MRD ID

NP0029189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cimiracemoside E

Provided By

JEOL Database JEOL Logo

Description

cimiracemoside E is found in Cimicifuga racemosa and Souliea vaginata. cimiracemoside E was first documented in 2000 (Shao, Y., et al.). Based on a literature review very few articles have been published on (1R)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosan-8-yl]propyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122533D          

105111  0  0  0  0            999 V2000
    4.8420    5.8197   -7.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    5.8490   -6.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    6.7246   -5.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    4.7613   -6.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    4.6884   -5.0280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8387    3.1889   -4.6859 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1781    2.4953   -4.3438 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9407    1.2734   -3.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2454    0.5118   -3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    1.7658   -2.1159 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3891    2.9863   -2.3512 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8614    2.9847   -3.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    2.8314   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    3.5329   -1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    1.7310   -0.2819 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5895    2.4287    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    0.9769    0.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2024    1.7776    1.4827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3684    0.9757    2.0559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8353   -0.2086    2.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9326   -1.0957    3.5589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8708   -1.7776    2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -0.2249    4.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120   -2.1525    4.4609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1775   -3.0634    5.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -3.2758    6.4133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7730   -3.8739    6.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -4.1065    8.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6870   -5.0552    8.6590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5591   -5.2061   10.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -4.5104    8.3256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0678   -5.4747    8.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -4.2026    6.8352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4639   -3.6017    6.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -2.9659    3.6934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1352   -2.0680    3.0180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8160   -1.0621    2.1017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0722   -1.5205    0.6901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0438   -0.4218    0.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4375   -0.7979    0.7630 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2079   -0.2531   -0.4541 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4365    0.7773   -1.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4786   -0.0041   -2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    5.4485   -5.5202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3090    5.6017   -4.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    4.8142   -6.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    6.7906   -5.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857    6.7027   -7.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946    5.8369   -8.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    4.9269   -7.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    5.1900   -4.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    2.6788   -5.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    2.2088   -5.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466    3.1969   -3.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    0.6127   -3.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785   -0.3978   -2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    1.1264   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    0.2121   -4.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473    2.1076   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    3.9233   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    3.2814    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    2.8456    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    1.7590    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    0.8151   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    2.0396    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    2.7159    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533    1.6433    2.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    0.6491    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    0.2481    3.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -1.0433    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606   -2.3459    3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -2.4775    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -0.8375    5.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278    0.4872    3.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    0.3432    5.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -1.6140    5.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237   -2.3034    6.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -4.5388    8.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -3.1494    8.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -6.0485    8.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -5.6964   10.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -3.6138    8.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9019   -5.1559    8.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -5.1357    6.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4223   -3.3174    5.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -3.6081    2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   -3.6544    4.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -1.5288    3.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -2.7106    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232   -2.5035    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -1.2712    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -0.4736    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -1.8887    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.1753   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.0983   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262    0.6617   -2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.6619   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -0.6687   -2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    5.9910   -3.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    6.3278   -4.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    4.6619   -4.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    4.7354   -7.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    5.4378   -7.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681    3.8185   -6.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    7.1459   -5.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 36  1  1  0  0  0
 26 33  1  0  0  0  0
 42 15  1  0  0  0  0
 33 31  1  0  0  0  0
 31 29  1  0  0  0  0
 29 28  1  0  0  0  0
 15 13  1  0  0  0  0
 13 11  1  0  0  0  0
 10 42  1  0  0  0  0
 28 27  1  0  0  0  0
 42 43  1  6  0  0  0
 24 25  1  0  0  0  0
 10 11  1  0  0  0  0
 27 26  1  0  0  0  0
 29 30  1  0  0  0  0
  8 10  1  0  0  0  0
 31 32  1  0  0  0  0
  8  9  1  0  0  0  0
 33 34  1  0  0  0  0
 15 16  1  1  0  0  0
 39 38  1  6  0  0  0
 21 22  1  6  0  0  0
 37 20  1  0  0  0  0
 21 23  1  0  0  0  0
 39 40  1  0  0  0  0
 13 14  2  0  0  0  0
 17 15  1  0  0  0  0
 11 12  1  0  0  0  0
 42 41  1  0  0  0  0
 12  6  1  0  0  0  0
 41 40  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 35 24  1  0  0  0  0
  6  5  1  0  0  0  0
 35 36  1  0  0  0  0
  6 52  1  6  0  0  0
 24 21  1  0  0  0  0
  5 44  1  0  0  0  0
 37 38  1  0  0  0  0
 44 47  1  6  0  0  0
 37 39  1  0  0  0  0
 44 45  1  0  0  0  0
 20 19  1  0  0  0  0
 44 46  1  0  0  0  0
 19 18  1  0  0  0  0
  5  4  1  0  0  0  0
 18 17  1  0  0  0  0
  4  2  1  0  0  0  0
 39 17  1  0  0  0  0
  2  1  1  0  0  0  0
 21 20  1  0  0  0  0
  2  3  2  0  0  0  0
 26 25  1  0  0  0  0
 30 81  1  0  0  0  0
 26 77  1  1  0  0  0
 29 80  1  6  0  0  0
 31 82  1  1  0  0  0
 32 83  1  0  0  0  0
 33 84  1  6  0  0  0
 34 85  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 35 86  1  0  0  0  0
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 20 69  1  1  0  0  0
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 17 64  1  6  0  0  0
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  7 53  1  0  0  0  0
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  5 51  1  1  0  0  0
 47105  1  0  0  0  0
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  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
M  END

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
    4.8420    5.8197   -7.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    5.8490   -6.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    6.7246   -5.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    4.7613   -6.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    4.6884   -5.0280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8387    3.1889   -4.6859 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1781    2.4953   -4.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    1.2734   -3.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2454    0.5118   -3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    1.7658   -2.1159 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3891    2.9863   -2.3512 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8614    2.9847   -3.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    2.8314   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    3.5329   -1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    1.7310   -0.2819 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5895    2.4287    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    0.9769    0.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2024    1.7776    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    0.9757    2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -0.2086    2.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9326   -1.0957    3.5589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8708   -1.7776    2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -0.2249    4.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120   -2.1525    4.4609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1775   -3.0634    5.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -3.2758    6.4133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7730   -3.8739    6.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -4.1065    8.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870   -5.0552    8.6590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5591   -5.2061   10.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -4.5104    8.3256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0678   -5.4747    8.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -4.2026    6.8352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4639   -3.6017    6.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122533D          

105111  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0029189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]33C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]6([H])[C@@]([H])(O[C@]([H])(C([H])([H])[C@@]6([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]5(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O10/c1-18-15-21(30(33(5,6)43)45-19(2)38)46-28-25(18)34(7)13-14-37-17-36(37)12-11-24(47-31-27(41)26(40)20(39)16-44-31)32(3,4)22(36)9-10-23(37)35(34,8)29(28)42/h18,20-28,30-31,39-41,43H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26+,27-,28-,30-,31+,34-,35-,36-,37+/m1/s1

> <INCHI_KEY>
LCIQFCBYTOZSAR-WQHLBGDNSA-N

> <FORMULA>
C37H58O10

> <MOLECULAR_WEIGHT>
662.861

> <EXACT_MASS>
662.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
74.88976877312405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl]propyl acetate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.3342526886666657

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.346075027709698

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.24166678876718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1403385690541112

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
169.94290000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
    4.8420    5.8197   -7.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    5.8490   -6.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    6.7246   -5.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0338    4.6884   -5.0280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8387    3.1889   -4.6859 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1781    2.4953   -4.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    1.2734   -3.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2454    0.5118   -3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    1.7658   -2.1159 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3891    2.9863   -2.3512 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3090    5.6017   -4.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    4.8142   -6.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    6.7906   -5.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3951    5.1900   -4.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5076    2.8456    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    1.7590    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5089   -1.0983   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262    0.6617   -2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 33  1  0
 42 15  1  0
 33 31  1  0
 31 29  1  0
 29 28  1  0
 15 13  1  0
 13 11  1  0
 10 42  1  0
 28 27  1  0
 42 43  1  6
 24 25  1  0
 10 11  1  0
 27 26  1  0
 29 30  1  0
  8 10  1  0
 31 32  1  0
  8  9  1  0
 33 34  1  0
 15 16  1  1
 39 38  1  6
 21 22  1  6
 37 20  1  0
 21 23  1  0
 39 40  1  0
 13 14  2  0
 17 15  1  0
 11 12  1  0
 42 41  1  0
 12  6  1  0
 41 40  1  0
  6  7  1  0
  7  8  1  0
 35 24  1  0
  6  5  1  0
 35 36  1  0
  6 52  1  6
 24 21  1  0
  5 44  1  0
 37 38  1  0
 44 47  1  6
 37 39  1  0
 44 45  1  0
 20 19  1  0
 44 46  1  0
 19 18  1  0
  5  4  1  0
 18 17  1  0
  4  2  1  0
 39 17  1  0
  2  1  1  0
 21 20  1  0
  2  3  2  0
 26 25  1  0
 30 81  1  0
 26 77  1  1
 29 80  1  6
 31 82  1  1
 32 83  1  0
 33 84  1  6
 34 85  1  0
 28 78  1  0
 28 79  1  0
 35 86  1  0
 35 87  1  0
 24 76  1  1
 36 88  1  0
 36 89  1  0
 20 69  1  1
 19 67  1  0
 19 68  1  0
 17 64  1  6
 41 94  1  0
 41 95  1  0
 40 92  1  0
 40 93  1  0
 38 90  1  0
 38 91  1  0
 18 65  1  0
 18 66  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 10 59  1  1
 11 60  1  1
  8 55  1  6
  9 56  1  0
  9 57  1  0
  9 58  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 23 75  1  0
  7 53  1  0
  7 54  1  0
  5 51  1  1
 47105  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
  1 48  1  0
  1 49  1  0
  1 50  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       4.842   5.820  -7.153  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.878   5.849  -6.008  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.837   6.725  -5.154  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.061   4.761  -6.055  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.034   4.688  -5.028  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.839   3.189  -4.686  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.178   2.495  -4.344  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.941   1.273  -3.444  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.245   0.512  -3.219  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.319   1.766  -2.116  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.389   2.986  -2.351  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.861   2.985  -3.662  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.314   2.831  -1.266  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.686   3.533  -1.182  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.688   1.731  -0.282  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.589   2.429   0.772  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.482   0.977   0.387  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.202   1.778   1.483  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.368   0.976   2.056  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.835  -0.209   2.873  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.933  -1.096   3.559  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.871  -1.778   2.539  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.828  -0.225   4.475  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.212  -2.152   4.461  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.178  -3.063   5.004  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.030  -3.276   6.413  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.773  -3.874   6.721  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.616  -4.106   8.123  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.687  -5.055   8.659  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.559  -5.206  10.073  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.076  -4.510   8.326  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.068  -5.475   8.713  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.185  -4.203   6.835  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.464  -3.602   6.575  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.165  -2.966   3.693  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.135  -2.068   3.018  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.816  -1.062   2.102  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.072  -1.521   0.690  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.044  -0.422   0.911  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.438  -0.798   0.763  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.208  -0.253  -0.454  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.437   0.777  -1.280  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.479  -0.004  -2.233  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.756   5.449  -5.520  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.309   5.602  -4.431  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.138   4.814  -6.770  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.119   6.791  -5.910  0.00  0.00           O+0
HETATM   48  H   UNK     0       5.486   6.703  -7.107  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.295   5.837  -8.098  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.469   4.927  -7.086  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.395   5.190  -4.120  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.450   2.679  -5.575  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.690   2.209  -5.271  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.847   3.197  -3.826  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.259   0.613  -3.987  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.079  -0.398  -2.636  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.981   1.126  -2.689  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.687   0.212  -4.175  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.147   2.108  -1.482  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.924   3.923  -2.153  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.069   3.281   1.225  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.508   2.846   0.350  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.884   1.759   1.584  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.242   0.815  -0.392  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.521   2.040   2.300  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.589   2.716   1.072  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.953   1.643   2.697  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.029   0.649   1.246  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.259   0.248   3.694  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.373  -1.043   1.901  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.661  -2.346   3.044  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.342  -2.478   1.888  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.533  -0.838   5.048  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.428   0.487   3.899  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.225   0.343   5.192  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.701  -1.614   5.272  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.124  -2.303   6.915  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.623  -4.539   8.286  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.626  -3.149   8.659  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.565  -6.048   8.210  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.360  -5.696  10.350  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.288  -3.614   8.922  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.902  -5.156   8.311  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.159  -5.136   6.258  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.422  -3.317   5.639  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.655  -3.608   2.952  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.652  -3.654   4.375  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.448  -1.529   3.774  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.566  -2.711   2.477  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.723  -2.503   0.387  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.018  -1.271   0.220  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.955  -0.474   1.675  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.550  -1.889   0.742  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.152   0.175  -0.094  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.509  -1.098  -1.086  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.126   0.662  -2.856  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.214  -0.662  -1.706  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.039  -0.669  -2.899  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.132   5.991  -3.507  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.072   6.328  -4.736  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.820   4.662  -4.208  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.873   4.735  -7.578  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.676   5.438  -7.158  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.268   3.818  -6.569  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.740   7.146  -5.243  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   44    4   51                                             
CONECT    6   12    7    5   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8   10    9    7   55                                             
CONECT    9    8   56   57   58                                             
CONECT   10   42   11    8   59                                             
CONECT   11   13   10   12   60                                             
CONECT   12   11    6                                                       
CONECT   13   15   11   14                                                  
CONECT   14   13                                                            
CONECT   15   42   13   16   17                                             
CONECT   16   15   61   62   63                                             
CONECT   17   15   18   39   64                                             
CONECT   18   19   17   65   66                                             
CONECT   19   20   18   67   68                                             
CONECT   20   37   19   21   69                                             
CONECT   21   22   23   24   20                                             
CONECT   22   21   70   71   72                                             
CONECT   23   21   73   74   75                                             
CONECT   24   25   35   21   76                                             
CONECT   25   24   26                                                       
CONECT   26   33   27   25   77                                             
CONECT   27   28   26                                                       
CONECT   28   29   27   78   79                                             
CONECT   29   31   28   30   80                                             
CONECT   30   29   81                                                       
CONECT   31   33   29   32   82                                             
CONECT   32   31   83                                                       
CONECT   33   26   31   34   84                                             
CONECT   34   33   85                                                       
CONECT   35   24   36   86   87                                             
CONECT   36   37   35   88   89                                             
CONECT   37   36   20   38   39                                             
CONECT   38   39   37   90   91                                             
CONECT   39   38   40   37   17                                             
CONECT   40   39   41   92   93                                             
CONECT   41   42   40   94   95                                             
CONECT   42   15   10   43   41                                             
CONECT   43   42   96   97   98                                             
CONECT   44    5   47   45   46                                             
CONECT   45   44   99  100  101                                             
CONECT   46   44  102  103  104                                             
CONECT   47   44  105                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   26                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  222    0
END

RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
    4.8420    5.8197   -7.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    5.8490   -6.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    6.7246   -5.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    4.7613   -6.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    4.6884   -5.0280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8387    3.1889   -4.6859 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1781    2.4953   -4.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    1.2734   -3.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2454    0.5118   -3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    1.7658   -2.1159 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3891    2.9863   -2.3512 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8614    2.9847   -3.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    2.8314   -1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    3.5329   -1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    1.7310   -0.2819 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5895    2.4287    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    0.9769    0.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2024    1.7776    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    0.9757    2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -0.2086    2.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9326   -1.0957    3.5589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8708   -1.7776    2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -0.2249    4.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120   -2.1525    4.4609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1775   -3.0634    5.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -3.2758    6.4133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7730   -3.8739    6.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -4.1065    8.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870   -5.0552    8.6590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5591   -5.2061   10.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -4.5104    8.3256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0678   -5.4747    8.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -4.2026    6.8352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4639   -3.6017    6.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -2.9659    3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -2.0680    3.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -1.0621    2.1017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0722   -1.5205    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -0.4218    0.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4375   -0.7979    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.2531   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    0.7773   -1.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4786   -0.0041   -2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3090    5.6017   -4.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    4.8142   -6.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    6.7906   -5.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4687    4.9269   -7.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    5.1900   -4.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6896    2.2088   -5.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466    3.1969   -3.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    0.6127   -3.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785   -0.3978   -2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    1.1264   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    0.2121   -4.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473    2.1076   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    3.9233   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    3.2814    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5327   -0.8375    5.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2247    0.3432    5.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -1.6140    5.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237   -2.3034    6.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -4.5388    8.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -3.1494    8.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -6.0485    8.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -5.6964   10.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -3.6138    8.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9019   -5.1559    8.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -5.1357    6.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4223   -3.3174    5.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -3.6081    2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   -3.6544    4.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -1.5288    3.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -2.7106    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232   -2.5035    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -1.2712    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -0.4736    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -1.8887    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.1753   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.0983   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262    0.6617   -2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.6619   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -0.6687   -2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    5.9910   -3.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    6.3278   -4.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    4.6619   -4.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    4.7354   -7.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    5.4378   -7.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681    3.8185   -6.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    7.1459   -5.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 36  1  1
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M  END

View in JSmol

Synonyms

Value	Source
(1R)-2-Hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0,.0,.0,.0,]docosan-8-yl]propyl acetic acid	Generator

Chemical Formula

C₃₇H₅₈O₁₀

Average Mass

662.8610 Da

Monoisotopic Mass

662.40300 Da

IUPAC Name

(1R)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl]propyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]33C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]6([H])[C@@]([H])(O[C@]([H])(C([H])([H])[C@@]6([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]5(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C37H58O10/c1-18-15-21(30(33(5,6)43)45-19(2)38)46-28-25(18)34(7)13-14-37-17-36(37)12-11-24(47-31-27(41)26(40)20(39)16-44-31)32(3,4)22(36)9-10-23(37)35(34,8)29(28)42/h18,20-28,30-31,39-41,43H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26+,27-,28-,30-,31+,34-,35-,36-,37+/m1/s1

InChI Key

LCIQFCBYTOZSAR-WQHLBGDNSA-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
Actaea racemosa	JEOL database	Shao, Y., et al, J. Nat. Prod. 63, 905 (2000)
Actaea vaginata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
15-oxosteroid
Oxosteroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.04	ALOGPS
logP	3.33	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	169.94 m³·mol⁻¹	ChemAxon
Polarizability	74.89 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

9760313

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11585548

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shao, Y., et al. (2000). Shao, Y., et al, J. Nat. Prod. 63, 905 (2000). J. Nat. Prod..

Showing NP-Card for cimiracemoside E (NP0029189)

MOL for NP0029189 (cimiracemoside E)

3D MOL for NP0029189 (cimiracemoside E)

3D SDF for NP0029189 (cimiracemoside E)

3D-SDF for NP0029189 (cimiracemoside E)

PDB for NP0029189 (cimiracemoside E)

3D PDB for NP0029189 (cimiracemoside E)

SMILES for NP0029189 (cimiracemoside E)

INCHI for NP0029189 (cimiracemoside E)

Structure for NP0029189 (cimiracemoside E)

3D Structure for NP0029189 (cimiracemoside E)