NP-MRD: Showing NP-Card for Ibisterol sulfate B (NP0025374)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:30:45 UTC

Updated at

2021-06-29 23:50:17 UTC

NP-MRD ID

NP0025374

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ibisterol sulfate B

Provided By

JEOL Database JEOL Logo

Description

Ibisterol sulfate B is found in Xestospongia sp. Ibisterol sulfate B was first documented in 2001 (Lerch, M. L., et al.). Based on a literature review very few articles have been published on [(2S,4S,5S,7S,8S,10S,11S,14R,15R)-2,11,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-8-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119303D          

 92 95  0  0  0  0            999 V2000
   -1.1171    6.5973   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    5.8468   -2.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    5.3737   -1.6924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3925    3.8503   -1.5129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2550    3.1650   -0.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2732    3.6695    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    1.6134   -0.7793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3586    1.0888   -2.2478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6721   -0.2889   -2.2416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6201   -0.6932   -0.7630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0161   -1.3093   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.6958   -0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7325   -3.1080   -0.9330 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3404   -4.1047   -0.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0372   -5.3829   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -6.0000   -2.2388 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.0717   -6.4850   -1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -5.0765   -3.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -7.3034   -2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -4.1666    1.0364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3253   -5.2917    1.5222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3101   -5.4645    3.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0876   -6.0966    3.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -6.9654    4.7808 S   0  0  2  0  0  6  0  0  0  0  0  0
   -0.9928   -8.0077    4.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -6.0336    5.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -7.6675    4.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -4.1391    3.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8710   -3.8111    3.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -4.3987    5.1372 S   0  0  1  0  0  6  0  0  0  0  0  0
    3.8807   -3.3341    6.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653   -5.6920    5.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -4.6424    4.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -2.9667    3.2160 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7554   -2.7904    1.6694 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1796   -2.3106    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -1.7011    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -0.7334    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    0.4745    1.4462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3538    0.6961   -0.0676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0802    1.2590   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949    5.4385   -3.7583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2183    5.4676   -4.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    6.2995   -4.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    6.8696   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    6.9733   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    5.7164   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    5.8634   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    3.6422   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    3.4036   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    3.4470   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    3.3117    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    3.3452    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    4.7614    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    1.3918   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    1.7635   -2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782    1.0030   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -1.0053   -2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.2025   -2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -0.5972   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.7205    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -2.1240   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -1.3511   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -3.5038   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -3.0794   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -3.8118   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -7.9456   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -4.4439    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -5.1082    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -6.2426    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -6.1460    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -7.0557    5.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -4.2341    4.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429   -3.7882    4.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -2.0484    3.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -3.1125    3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.3771    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -2.1116    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -3.0347    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.7230    3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824    0.3511    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    1.3430    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.6081    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    1.4254   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    2.2192    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    4.3970   -3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    4.8786   -3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    5.0364   -5.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    6.4884   -4.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    6.2067   -4.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    5.9912   -5.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    7.3587   -4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  1  0  0  0
 14 13  1  0  0  0  0
 35 36  1  1  0  0  0
 13 12  1  0  0  0  0
 10 11  1  1  0  0  0
 37 12  1  0  0  0  0
  4  3  1  0  0  0  0
 22 21  1  0  0  0  0
  3  2  1  0  0  0  0
 21 20  1  0  0  0  0
  2 42  1  0  0  0  0
 35 34  1  0  0  0  0
 42 43  1  0  0  0  0
 35 20  1  0  0  0  0
 42 44  1  0  0  0  0
  7  5  1  0  0  0  0
 37 38  2  0  0  0  0
 12 10  1  0  0  0  0
 40 39  1  0  0  0  0
  2  1  2  3  0  0  0
 39 38  1  0  0  0  0
 28 29  1  0  0  0  0
 40 10  1  0  0  0  0
 24 23  1  6  0  0  0
 24 27  1  0  0  0  0
 28 22  1  0  0  0  0
 30 29  1  6  0  0  0
  5  4  1  0  0  0  0
 30 33  1  0  0  0  0
 28 34  1  0  0  0  0
 30 32  2  0  0  0  0
 30 31  2  0  0  0  0
 10  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9  8  1  0  0  0  0
 24 26  2  0  0  0  0
  8  7  1  0  0  0  0
 20 68  1  1  0  0  0
  7 40  1  0  0  0  0
 14 15  1  0  0  0  0
 35 37  1  0  0  0  0
 16 15  1  1  0  0  0
  5  6  1  0  0  0  0
 16 17  2  0  0  0  0
 22 23  1  0  0  0  0
 16 19  1  0  0  0  0
 20 14  1  0  0  0  0
 16 18  2  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
 28 73  1  1  0  0  0
 22 71  1  6  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 14 66  1  6  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 12 63  1  6  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 38 80  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
 42 86  1  1  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
 44 90  1  0  0  0  0
 44 91  1  0  0  0  0
 44 92  1  0  0  0  0
  7 55  1  1  0  0  0
  5 51  1  6  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 27 72  1  0  0  0  0
 33 74  1  0  0  0  0
 19 67  1  0  0  0  0
M  END

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
   -1.1171    6.5973   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    5.8468   -2.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    5.3737   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    3.8503   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    3.1650   -0.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2732    3.6695    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    1.6134   -0.7793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3586    1.0888   -2.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -0.2889   -2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -0.6932   -0.7630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0161   -1.3093   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.6958   -0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7325   -3.1080   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -4.1047   -0.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0372   -5.3829   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -6.0000   -2.2388 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.0717   -6.4850   -1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -5.0765   -3.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -7.3034   -2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -4.1666    1.0364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3253   -5.2917    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -5.4645    3.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0876   -6.0966    3.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -6.9654    4.7808 S   0  0  2  0  0  6  0  0  0  0  0  0
   -0.9928   -8.0077    4.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -6.0336    5.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -7.6675    4.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -4.1391    3.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8710   -3.8111    3.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -4.3987    5.1372 S   0  0  1  0  0  6  0  0  0  0  0  0
    3.8807   -3.3341    6.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653   -5.6920    5.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -4.6424    4.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -2.9667    3.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -2.7904    1.6694 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1796   -2.3106    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -1.7011    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -0.7334    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    0.4745    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    0.6961   -0.0676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0802    1.2590   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949    5.4385   -3.7583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2183    5.4676   -4.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    6.2995   -4.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    6.8696   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    6.9733   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    5.7164   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    5.8634   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    3.6422   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    3.4036   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    3.4470   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    3.3117    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    3.3452    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    4.7614    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    1.3918   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    1.7635   -2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782    1.0030   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -1.0053   -2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.2025   -2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -0.5972   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.7205    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -2.1240   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -1.3511   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -3.5038   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -3.0794   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -3.8118   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -7.9456   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -4.4439    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -5.1082    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -6.2426    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -6.1460    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -7.0557    5.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -4.2341    4.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429   -3.7882    4.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -2.0484    3.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -3.1125    3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.3771    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -2.1116    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -3.0347    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.7230    3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824    0.3511    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    1.3430    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.6081    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    1.4254   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    2.2192    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    4.3970   -3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    4.8786   -3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    5.0364   -5.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    6.4884   -4.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    6.2067   -4.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    5.9912   -5.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    7.3587   -4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  1
 14 13  1  0
 35 36  1  1
 13 12  1  0
 10 11  1  1
 37 12  1  0
  4  3  1  0
 22 21  1  0
  3  2  1  0
 21 20  1  0
  2 42  1  0
 35 34  1  0
 42 43  1  0
 35 20  1  0
 42 44  1  0
  7  5  1  0
 37 38  2  0
 12 10  1  0
 40 39  1  0
  2  1  2  3
 39 38  1  0
 28 29  1  0
 40 10  1  0
 24 23  1  6
 24 27  1  0
 28 22  1  0
 30 29  1  6
  5  4  1  0
 30 33  1  0
 28 34  1  0
 30 32  2  0
 30 31  2  0
 10  9  1  0
 24 25  2  0
  9  8  1  0
 24 26  2  0
  8  7  1  0
 20 68  1  1
  7 40  1  0
 14 15  1  0
 35 37  1  0
 16 15  1  1
  5  6  1  0
 16 17  2  0
 22 23  1  0
 16 19  1  0
 20 14  1  0
 16 18  2  0
  4 49  1  0
  4 50  1  0
 28 73  1  1
 22 71  1  6
 21 69  1  0
 21 70  1  0
 34 75  1  0
 34 76  1  0
 14 66  1  6
 13 64  1  0
 13 65  1  0
 12 63  1  6
 39 81  1  0
 39 82  1  0
 38 80  1  0
  9 58  1  0
  9 59  1  0
  8 56  1  0
  8 57  1  0
  6 52  1  0
  6 53  1  0
  6 54  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
  3 47  1  0
  3 48  1  0
 42 86  1  1
 43 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
 44 91  1  0
 44 92  1  0
  7 55  1  1
  5 51  1  6
  1 45  1  0
  1 46  1  0
 27 72  1  0
 33 74  1  0
 19 67  1  0
M  END


  Mrv1652306192119303D          

 92 95  0  0  0  0            999 V2000
   -1.1171    6.5973   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    5.8468   -2.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    5.3737   -1.6924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3925    3.8503   -1.5129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2550    3.1650   -0.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2732    3.6695    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    1.6134   -0.7793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3586    1.0888   -2.2478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6721   -0.2889   -2.2416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6201   -0.6932   -0.7630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0161   -1.3093   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.6958   -0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7325   -3.1080   -0.9330 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3404   -4.1047   -0.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0372   -5.3829   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -6.0000   -2.2388 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.0717   -6.4850   -1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -5.0765   -3.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -7.3034   -2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -4.1666    1.0364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3253   -5.2917    1.5222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3101   -5.4645    3.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0876   -6.0966    3.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -6.9654    4.7808 S   0  0  2  0  0  6  0  0  0  0  0  0
   -0.9928   -8.0077    4.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -6.0336    5.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -7.6675    4.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -4.1391    3.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8710   -3.8111    3.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -4.3987    5.1372 S   0  0  1  0  0  6  0  0  0  0  0  0
    3.8807   -3.3341    6.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653   -5.6920    5.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -4.6424    4.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -2.9667    3.2160 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7554   -2.7904    1.6694 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1796   -2.3106    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -1.7011    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -0.7334    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    0.4745    1.4462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3538    0.6961   -0.0676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0802    1.2590   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949    5.4385   -3.7583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2183    5.4676   -4.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    6.2995   -4.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    6.8696   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    6.9733   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    5.7164   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    5.8634   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    3.6422   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    3.4036   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    3.4470   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    3.3117    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    3.3452    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    4.7614    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    1.3918   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    1.7635   -2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782    1.0030   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -1.0053   -2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.2025   -2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -0.5972   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.7205    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -2.1240   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -1.3511   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -3.5038   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -3.0794   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -3.8118   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -7.9456   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -4.4439    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -5.1082    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -6.2426    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -6.1460    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -7.0557    5.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -4.2341    4.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429   -3.7882    4.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -2.0484    3.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -3.1125    3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.3771    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -2.1116    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -3.0347    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.7230    3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824    0.3511    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    1.3430    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.6081    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    1.4254   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    2.2192    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    4.3970   -3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    4.8786   -3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    5.0364   -5.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    6.4884   -4.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    6.2067   -4.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    5.9912   -5.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    7.3587   -4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  1  0  0  0
 14 13  1  0  0  0  0
 35 36  1  1  0  0  0
 13 12  1  0  0  0  0
 10 11  1  1  0  0  0
 37 12  1  0  0  0  0
  4  3  1  0  0  0  0
 22 21  1  0  0  0  0
  3  2  1  0  0  0  0
 21 20  1  0  0  0  0
  2 42  1  0  0  0  0
 35 34  1  0  0  0  0
 42 43  1  0  0  0  0
 35 20  1  0  0  0  0
 42 44  1  0  0  0  0
  7  5  1  0  0  0  0
 37 38  2  0  0  0  0
 12 10  1  0  0  0  0
 40 39  1  0  0  0  0
  2  1  2  3  0  0  0
 39 38  1  0  0  0  0
 28 29  1  0  0  0  0
 40 10  1  0  0  0  0
 24 23  1  6  0  0  0
 24 27  1  0  0  0  0
 28 22  1  0  0  0  0
 30 29  1  6  0  0  0
  5  4  1  0  0  0  0
 30 33  1  0  0  0  0
 28 34  1  0  0  0  0
 30 32  2  0  0  0  0
 30 31  2  0  0  0  0
 10  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9  8  1  0  0  0  0
 24 26  2  0  0  0  0
  8  7  1  0  0  0  0
 20 68  1  1  0  0  0
  7 40  1  0  0  0  0
 14 15  1  0  0  0  0
 35 37  1  0  0  0  0
 16 15  1  1  0  0  0
  5  6  1  0  0  0  0
 16 17  2  0  0  0  0
 22 23  1  0  0  0  0
 16 19  1  0  0  0  0
 20 14  1  0  0  0  0
 16 18  2  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
 28 73  1  1  0  0  0
 22 71  1  6  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 14 66  1  6  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 12 63  1  6  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 38 80  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
 42 86  1  1  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
 44 90  1  0  0  0  0
 44 91  1  0  0  0  0
 44 92  1  0  0  0  0
  7 55  1  1  0  0  0
  5 51  1  6  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 27 72  1  0  0  0  0
 33 74  1  0  0  0  0
 19 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[S](=O)(=O)O[C@@]1([H])C([H])([H])[C@]2([H])[C@@]([H])(O[S](=O)(=O)O[H])C([H])([H])[C@]3([H])C(=C([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[S](=O)(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O12S3/c1-17(2)18(3)8-9-19(4)20-10-12-29(7)22-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-27(23,5)21(22)11-13-28(20,29)6/h11,17,19-20,22-26H,3,8-10,12-16H2,1-2,4-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/t19-,20-,22-,23-,24+,25+,26+,27-,28-,29+/m1/s1

> <INCHI_KEY>
PQFJAEVWVSNFNW-SZZQCBPJSA-N

> <FORMULA>
C29H48O12S3

> <MOLECULAR_WEIGHT>
684.87

> <EXACT_MASS>
684.230790508

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.75502016639186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,4S,5S,7S,8S,10S,11S,14R,15R)-2,11,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
5.133598335999999

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.9082103609175753

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4339489053853676

> <JCHEM_POLAR_SURFACE_AREA>
190.79999999999998

> <JCHEM_REFRACTIVITY>
162.3471

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4S,5S,7S,8S,10S,11S,14R,15R)-2,11,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
   -1.1171    6.5973   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    5.8468   -2.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    5.3737   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    3.8503   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    3.1650   -0.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2732    3.6695    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    1.6134   -0.7793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3586    1.0888   -2.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -0.2889   -2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -0.6932   -0.7630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0161   -1.3093   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.6958   -0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7325   -3.1080   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -4.1047   -0.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0372   -5.3829   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -6.0000   -2.2388 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.0717   -6.4850   -1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -5.0765   -3.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -7.3034   -2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -4.1666    1.0364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3253   -5.2917    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -5.4645    3.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0876   -6.0966    3.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -6.9654    4.7808 S   0  0  2  0  0  6  0  0  0  0  0  0
   -0.9928   -8.0077    4.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -6.0336    5.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -7.6675    4.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -4.1391    3.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8710   -3.8111    3.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -4.3987    5.1372 S   0  0  1  0  0  6  0  0  0  0  0  0
    3.8807   -3.3341    6.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653   -5.6920    5.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -4.6424    4.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -2.9667    3.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -2.7904    1.6694 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1796   -2.3106    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -1.7011    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -0.7334    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    0.4745    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    0.6961   -0.0676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0802    1.2590   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949    5.4385   -3.7583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2183    5.4676   -4.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    6.2995   -4.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    6.8696   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    6.9733   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    5.7164   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    5.8634   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    3.6422   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    3.4036   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    3.4470   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    3.3117    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    3.3452    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    4.7614    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    1.3918   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    1.7635   -2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782    1.0030   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -1.0053   -2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.2025   -2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -0.5972   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.7205    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -2.1240   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -1.3511   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -3.5038   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -3.0794   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -3.8118   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -7.9456   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -4.4439    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -5.1082    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -6.2426    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -6.1460    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -7.0557    5.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -4.2341    4.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429   -3.7882    4.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -2.0484    3.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -3.1125    3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.3771    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -2.1116    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -3.0347    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.7230    3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824    0.3511    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    1.3430    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.6081    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    1.4254   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    2.2192    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    4.3970   -3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    4.8786   -3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    5.0364   -5.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    6.4884   -4.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    6.2067   -4.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    5.9912   -5.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    7.3587   -4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  1
 14 13  1  0
 35 36  1  1
 13 12  1  0
 10 11  1  1
 37 12  1  0
  4  3  1  0
 22 21  1  0
  3  2  1  0
 21 20  1  0
  2 42  1  0
 35 34  1  0
 42 43  1  0
 35 20  1  0
 42 44  1  0
  7  5  1  0
 37 38  2  0
 12 10  1  0
 40 39  1  0
  2  1  2  3
 39 38  1  0
 28 29  1  0
 40 10  1  0
 24 23  1  6
 24 27  1  0
 28 22  1  0
 30 29  1  6
  5  4  1  0
 30 33  1  0
 28 34  1  0
 30 32  2  0
 30 31  2  0
 10  9  1  0
 24 25  2  0
  9  8  1  0
 24 26  2  0
  8  7  1  0
 20 68  1  1
  7 40  1  0
 14 15  1  0
 35 37  1  0
 16 15  1  1
  5  6  1  0
 16 17  2  0
 22 23  1  0
 16 19  1  0
 20 14  1  0
 16 18  2  0
  4 49  1  0
  4 50  1  0
 28 73  1  1
 22 71  1  6
 21 69  1  0
 21 70  1  0
 34 75  1  0
 34 76  1  0
 14 66  1  6
 13 64  1  0
 13 65  1  0
 12 63  1  6
 39 81  1  0
 39 82  1  0
 38 80  1  0
  9 58  1  0
  9 59  1  0
  8 56  1  0
  8 57  1  0
  6 52  1  0
  6 53  1  0
  6 54  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
  3 47  1  0
  3 48  1  0
 42 86  1  1
 43 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
 44 91  1  0
 44 92  1  0
  7 55  1  1
  5 51  1  6
  1 45  1  0
  1 46  1  0
 27 72  1  0
 33 74  1  0
 19 67  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      -1.117   6.597  -1.578  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.961   5.847  -2.310  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.268   5.374  -1.692  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.393   3.850  -1.513  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.255   3.165  -0.705  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.273   3.670   0.743  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.398   1.613  -0.779  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.359   1.089  -2.248  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.672  -0.289  -2.242  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.620  -0.693  -0.763  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.016  -1.309  -0.407  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.481  -1.696  -0.383  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.733  -3.108  -0.933  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.340  -4.105  -0.503  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.037  -5.383  -1.012  0.00  0.00           O+0
HETATM   16  S   UNK     0       0.826  -6.000  -2.239  0.00  0.00           S+0
HETATM   17  O   UNK     0       2.072  -6.485  -1.688  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.783  -5.077  -3.348  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.032  -7.303  -2.630  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.394  -4.167   1.036  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.325  -5.292   1.522  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.310  -5.465   3.045  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.088  -6.097   3.404  0.00  0.00           O+0
HETATM   24  S   UNK     0      -0.016  -6.965   4.781  0.00  0.00           S+0
HETATM   25  O   UNK     0      -0.993  -8.008   4.568  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.124  -6.034   5.880  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.427  -7.668   4.925  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.485  -4.139   3.807  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.871  -3.811   3.876  0.00  0.00           O+0
HETATM   30  S   UNK     0       3.716  -4.399   5.137  0.00  0.00           S+0
HETATM   31  O   UNK     0       3.881  -3.334   6.096  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.165  -5.692   5.497  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.163  -4.642   4.484  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.687  -2.967   3.216  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.755  -2.790   1.669  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.180  -2.311   1.286  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.219  -1.701   1.142  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.747  -0.733   1.931  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.528   0.475   1.446  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.354   0.696  -0.068  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.080   1.259  -0.325  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.695   5.439  -3.758  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.218   5.468  -4.176  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.515   6.300  -4.724  0.00  0.00           C+0
HETATM   45  H   UNK     0      -1.346   6.870  -0.551  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.179   6.973  -1.970  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.099   5.716  -2.321  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.434   5.863  -0.725  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.353   3.642  -1.023  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.471   3.404  -2.509  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.297   3.447  -1.157  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.161   3.312   1.276  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.388   3.345   1.293  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.269   4.761   0.796  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.391   1.392  -0.368  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.805   1.764  -2.911  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.378   1.003  -2.641  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.214  -1.005  -2.868  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.666  -0.203  -2.667  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.841  -0.597  -0.487  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.045  -1.720   0.607  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.272  -2.124  -1.094  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.444  -1.351  -0.862  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.699  -3.504  -0.600  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.789  -3.079  -2.028  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.317  -3.812  -0.906  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.035  -7.946  -1.896  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.617  -4.444   1.377  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.350  -5.108   1.180  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.014  -6.243   1.073  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.140  -6.146   3.255  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.039  -7.056   5.407  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.119  -4.234   4.834  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.643  -3.788   4.486  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.032  -2.048   3.709  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.364  -3.112   3.502  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.428  -1.377   1.806  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.283  -2.112   0.214  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.957  -3.035   1.540  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.571  -0.723   3.003  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.582   0.351   1.719  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.167   1.343   2.005  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.873   0.608   0.053  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.280   1.425  -1.388  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.223   2.219   0.181  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.014   4.397  -3.882  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.398   4.879  -3.488  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.097   5.036  -5.176  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.178   6.488  -4.211  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.588   6.207  -4.534  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.341   5.991  -5.761  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.247   7.359  -4.639  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2    3   42    1                                                  
CONECT    3    4    2   47   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    7    4    6   51                                             
CONECT    6    5   52   53   54                                             
CONECT    7    5    8   40   55                                             
CONECT    8    9    7   56   57                                             
CONECT    9   10    8   58   59                                             
CONECT   10   11   12   40    9                                             
CONECT   11   10   60   61   62                                             
CONECT   12   13   37   10   63                                             
CONECT   13   14   12   64   65                                             
CONECT   14   13   15   20   66                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   19   18                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   67                                                       
CONECT   20   21   35   68   14                                             
CONECT   21   22   20   69   70                                             
CONECT   22   21   28   23   71                                             
CONECT   23   24   22                                                       
CONECT   24   23   27   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   72                                                       
CONECT   28   29   22   34   73                                             
CONECT   29   28   30                                                       
CONECT   30   29   33   32   31                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   74                                                       
CONECT   34   35   28   75   76                                             
CONECT   35   36   34   20   37                                             
CONECT   36   35   77   78   79                                             
CONECT   37   12   38   35                                                  
CONECT   38   37   39   80                                                  
CONECT   39   40   38   81   82                                             
CONECT   40   41   39   10    7                                             
CONECT   41   40   83   84   85                                             
CONECT   42    2   43   44   86                                             
CONECT   43   42   87   88   89                                             
CONECT   44   42   90   91   92                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   44                                                            
CONECT   92   44                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  190    0
END

RDKit          3D

92 95  0  0  0  0  0  0  0  0999 V2000
   -1.1171    6.5973   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    5.8468   -2.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    5.3737   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    3.8503   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    3.1650   -0.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2732    3.6695    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    1.6134   -0.7793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3586    1.0888   -2.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -0.2889   -2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -0.6932   -0.7630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0161   -1.3093   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.6958   -0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7325   -3.1080   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -4.1047   -0.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0372   -5.3829   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -6.0000   -2.2388 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.0717   -6.4850   -1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -5.0765   -3.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -7.3034   -2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -4.1666    1.0364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3253   -5.2917    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -5.4645    3.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0876   -6.0966    3.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -6.9654    4.7808 S   0  0  2  0  0  6  0  0  0  0  0  0
   -0.9928   -8.0077    4.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -6.0336    5.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -7.6675    4.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -4.1391    3.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8710   -3.8111    3.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -4.3987    5.1372 S   0  0  1  0  0  6  0  0  0  0  0  0
    3.8807   -3.3341    6.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653   -5.6920    5.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -4.6424    4.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -2.9667    3.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -2.7904    1.6694 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1796   -2.3106    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -1.7011    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -0.7334    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    0.4745    1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    0.6961   -0.0676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0802    1.2590   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949    5.4385   -3.7583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2183    5.4676   -4.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    6.2995   -4.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    6.8696   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    6.9733   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    5.7164   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    5.8634   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    3.6422   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    3.4036   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    3.4470   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    3.3117    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    3.3452    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    4.7614    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    1.3918   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    1.7635   -2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782    1.0030   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -1.0053   -2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.2025   -2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -0.5972   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.7205    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -2.1240   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -1.3511   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -3.5038   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -3.0794   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -3.8118   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -7.9456   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -4.4439    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -5.1082    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -6.2426    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -6.1460    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -7.0557    5.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -4.2341    4.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429   -3.7882    4.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -2.0484    3.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -3.1125    3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.3771    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -2.1116    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -3.0347    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.7230    3.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824    0.3511    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    1.3430    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.6081    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    1.4254   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    2.2192    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    4.3970   -3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    4.8786   -3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    5.0364   -5.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    6.4884   -4.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    6.2067   -4.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    5.9912   -5.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    7.3587   -4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  1
 14 13  1  0
 35 36  1  1
 13 12  1  0
 10 11  1  1
 37 12  1  0
  4  3  1  0
 22 21  1  0
  3  2  1  0
 21 20  1  0
  2 42  1  0
 35 34  1  0
 42 43  1  0
 35 20  1  0
 42 44  1  0
  7  5  1  0
 37 38  2  0
 12 10  1  0
 40 39  1  0
  2  1  2  3
 39 38  1  0
 28 29  1  0
 40 10  1  0
 24 23  1  6
 24 27  1  0
 28 22  1  0
 30 29  1  6
  5  4  1  0
 30 33  1  0
 28 34  1  0
 30 32  2  0
 30 31  2  0
 10  9  1  0
 24 25  2  0
  9  8  1  0
 24 26  2  0
  8  7  1  0
 20 68  1  1
  7 40  1  0
 14 15  1  0
 35 37  1  0
 16 15  1  1
  5  6  1  0
 16 17  2  0
 22 23  1  0
 16 19  1  0
 20 14  1  0
 16 18  2  0
  4 49  1  0
  4 50  1  0
 28 73  1  1
 22 71  1  6
 21 69  1  0
 21 70  1  0
 34 75  1  0
 34 76  1  0
 14 66  1  6
 13 64  1  0
 13 65  1  0
 12 63  1  6
 39 81  1  0
 39 82  1  0
 38 80  1  0
  9 58  1  0
  9 59  1  0
  8 56  1  0
  8 57  1  0
  6 52  1  0
  6 53  1  0
  6 54  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
  3 47  1  0
  3 48  1  0
 42 86  1  1
 43 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
 44 91  1  0
 44 92  1  0
  7 55  1  1
  5 51  1  6
  1 45  1  0
  1 46  1  0
 27 72  1  0
 33 74  1  0
 19 67  1  0
M  END

View in JSmol

Synonyms

Value	Source
[(2S,4S,5S,7S,8S,10S,11S,14R,15R)-2,11,15-Trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4,5-bis(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-8-yl]oxidanesulfonate	Generator
[(2S,4S,5S,7S,8S,10S,11S,14R,15R)-2,11,15-Trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4,5-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-8-yl]oxidanesulphonate	Generator
[(2S,4S,5S,7S,8S,10S,11S,14R,15R)-2,11,15-Trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4,5-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-8-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₉H₄₈O₁₂S₃

Average Mass

684.8700 Da

Monoisotopic Mass

684.23079 Da

IUPAC Name

[(2S,4S,5S,7S,8S,10S,11S,14R,15R)-2,11,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxidanesulfonic acid

Traditional Name

[(2S,4S,5S,7S,8S,10S,11S,14R,15R)-2,11,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]O[S](=O)(=O)O[C@@]1([H])C([H])([H])[C@]2([H])[C@@]([H])(O[S](=O)(=O)O[H])C([H])([H])[C@]3([H])C(=C([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[S](=O)(=O)O[H]

InChI Identifier

InChI=1S/C29H48O12S3/c1-17(2)18(3)8-9-19(4)20-10-12-29(7)22-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-27(23,5)21(22)11-13-28(20,29)6/h11,17,19-20,22-26H,3,8-10,12-16H2,1-2,4-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/t19-,20-,22-,23-,24+,25+,26+,27-,28-,29+/m1/s1

InChI Key

PQFJAEVWVSNFNW-SZZQCBPJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Xestospongia sp.	JEOL database	Lerch, M. L., et al, Tetrahedron 57, 4091 (2001)

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	-0.34	ALOGPS
logP	5.13	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	190.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	162.35 m³·mol⁻¹	ChemAxon
Polarizability	69.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9018053

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10842758

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lerch, M. L., et al. (2001). Lerch, M. L., et al, Tetrahedron 57, 4091 (2001). Tetrahedron.

Showing NP-Card for Ibisterol sulfate B (NP0025374)

MOL for NP0025374 (Ibisterol sulfate B)

3D MOL for NP0025374 (Ibisterol sulfate B)

3D SDF for NP0025374 (Ibisterol sulfate B)

3D-SDF for NP0025374 (Ibisterol sulfate B)

PDB for NP0025374 (Ibisterol sulfate B)

3D PDB for NP0025374 (Ibisterol sulfate B)

SMILES for NP0025374 (Ibisterol sulfate B)

INCHI for NP0025374 (Ibisterol sulfate B)

Structure for NP0025374 (Ibisterol sulfate B)

3D Structure for NP0025374 (Ibisterol sulfate B)