NP-MRD: Showing NP-Card for microtropioside E (NP0039267)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 21:45:01 UTC

Updated at

2021-06-30 00:12:30 UTC

NP-MRD ID

NP0039267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

microtropioside E

Provided By

JEOL Database JEOL Logo

Description

Microtropioside E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. microtropioside E is found in Microtropis japonica. microtropioside E was first documented in 2010 (Koyamo, Y.,et al.). Based on a literature review very few articles have been published on Microtropioside E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123453D          

 99103  0  0  0  0            999 V2000
   -1.1737    3.8984   -5.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    2.9548   -4.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    3.1283   -3.2041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7320    4.0205   -2.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    3.8837   -2.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    3.1993   -2.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5191    2.9235   -3.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    4.2117   -1.8544 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1061    3.6131   -1.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8389    2.4027   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0825    1.9107    0.4299 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6349    3.0794    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    1.4349   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.7981    1.4200 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7544    0.2367    2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -0.2199    3.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1967    0.8809    4.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.4630    5.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5237    1.6825    6.4496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0480    1.3081    7.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -0.2160    6.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9389   -0.6754    7.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -1.3970    5.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8155   -1.9550    5.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640   -0.9443    3.8813 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496   -2.0909    3.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.3236    0.7299 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6456    0.1946   -0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0145    1.2781   -1.1365 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7820    0.5786   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    1.9636   -1.6708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3638    1.0272   -2.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6881    1.7885   -2.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7317    0.9983   -3.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.0948   -2.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3611   -1.2309   -2.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -2.3566   -1.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7508   -3.4816   -1.8719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1052   -4.6556   -1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -2.8007   -2.0043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6759   -3.8451   -1.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699   -1.6245   -1.9019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4307   -2.0402   -2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425   -0.3894   -2.6355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4662    0.7525   -2.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    3.6959   -6.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    4.8885   -5.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    1.9892   -5.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    4.2106   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    3.5672   -3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    5.0080   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.6914   -3.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    3.8085   -4.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    2.0989   -4.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    5.0616   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    4.6490   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.4100   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    3.3453   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    2.7954    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    3.5489    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    2.7321    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    3.8541    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    2.1696   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    1.2888    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    0.4813   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    1.2661    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.9196    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -0.2440    5.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    2.3794    6.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    2.2338    5.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.6331    8.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164    0.4975    6.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -1.2553    7.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495   -2.2019    5.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207   -2.5723    5.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349   -0.2816    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -1.7520    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -0.9261    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -1.0260    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    0.6029    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -0.6667   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.1886   -3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.2905   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    1.2347   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    2.3594   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    0.6162   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    0.1675   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    2.0540   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    0.1987   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -2.0990   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -3.1571   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -3.7296   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -5.2997   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -3.1909   -3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -4.4751   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703   -1.3796   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536   -2.8672   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986   -0.5509   -3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    1.4709   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 38 39  1  0  0  0  0
 29 28  1  0  0  0  0
 35 44  1  0  0  0  0
 32 33  1  0  0  0  0
  6  5  1  0  0  0  0
  6 31  1  0  0  0  0
 44 42  1  0  0  0  0
 42 40  1  0  0  0  0
 40 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  1  0  0  0  0
  6  8  1  0  0  0  0
 31 29  1  0  0  0  0
 29 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 40 41  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 42 43  1  0  0  0  0
 28 27  1  0  0  0  0
 44 45  1  0  0  0  0
 29 30  1  6  0  0  0
 27 14  1  0  0  0  0
 14 15  1  0  0  0  0
 33  3  1  0  0  0  0
 16 25  1  0  0  0  0
 25 23  1  0  0  0  0
  3  4  1  0  0  0  0
 23 21  1  0  0  0  0
 11 12  1  1  0  0  0
 21 18  1  0  0  0  0
 11 13  1  0  0  0  0
  3  5  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
  3  2  1  6  0  0  0
  1  2  2  3  0  0  0
  6  7  1  6  0  0  0
 25 26  1  0  0  0  0
 10 59  1  1  0  0  0
 33 34  1  0  0  0  0
 31 32  1  0  0  0  0
 37 38  1  0  0  0  0
 35 34  1  0  0  0  0
 18 19  1  0  0  0  0
 16 15  1  0  0  0  0
 35 89  1  1  0  0  0
 40 94  1  6  0  0  0
 41 95  1  0  0  0  0
 42 96  1  1  0  0  0
 43 97  1  0  0  0  0
 44 98  1  6  0  0  0
 45 99  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 37 90  1  1  0  0  0
 39 93  1  0  0  0  0
 16 67  1  6  0  0  0
 21 72  1  1  0  0  0
 22 73  1  0  0  0  0
 23 74  1  6  0  0  0
 24 75  1  0  0  0  0
 25 76  1  1  0  0  0
 26 77  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 18 68  1  6  0  0  0
 20 71  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 31 85  1  1  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 14 66  1  1  0  0  0
 33 88  1  1  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
   -1.1737    3.8984   -5.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    2.9548   -4.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    3.1283   -3.2041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7320    4.0205   -2.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    3.8837   -2.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    3.1993   -2.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5191    2.9235   -3.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    4.2117   -1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    3.6131   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    2.4027   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0825    1.9107    0.4299 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6349    3.0794    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    1.4349   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.7981    1.4200 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7544    0.2367    2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -0.2199    3.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1967    0.8809    4.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.4630    5.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5237    1.6825    6.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    1.3081    7.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -0.2160    6.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9389   -0.6754    7.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -1.3970    5.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8155   -1.9550    5.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640   -0.9443    3.8813 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496   -2.0909    3.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.3236    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456    0.1946   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.2781   -1.1365 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7820    0.5786   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    1.9636   -1.6708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3638    1.0272   -2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    1.7885   -2.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7317    0.9983   -3.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.0948   -2.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3611   -1.2309   -2.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -2.3566   -1.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7508   -3.4816   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -4.6556   -1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -2.8007   -2.0043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6759   -3.8451   -1.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699   -1.6245   -1.9019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4307   -2.0402   -2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425   -0.3894   -2.6355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4662    0.7525   -2.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    3.6959   -6.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    4.8885   -5.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    1.9892   -5.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    4.2106   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    3.5672   -3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    5.0080   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.6914   -3.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    3.8085   -4.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    2.0989   -4.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    5.0616   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    4.6490   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.4100   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    3.3453   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    2.7954    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    3.5489    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    2.7321    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    3.8541    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    2.1696   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    1.2888    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    0.4813   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    1.2661    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.9196    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -0.2440    5.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    2.3794    6.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    2.2338    5.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.6331    8.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164    0.4975    6.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -1.2553    7.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495   -2.2019    5.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207   -2.5723    5.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349   -0.2816    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -1.7520    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -0.9261    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -1.0260    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    0.6029    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -0.6667   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.1886   -3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.2905   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    1.2347   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    2.3594   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    0.6162   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    0.1675   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    2.0540   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    0.1987   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -2.0990   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -3.1571   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -3.7296   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -5.2997   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -3.1909   -3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -4.4751   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703   -1.3796   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536   -2.8672   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986   -0.5509   -3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    1.4709   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 38 39  1  0
 29 28  1  0
 35 44  1  0
 32 33  1  0
  6  5  1  0
  6 31  1  0
 44 42  1  0
 42 40  1  0
 40 37  1  0
 37 36  1  0
 36 35  1  0
  6  8  1  0
 31 29  1  0
 29 10  1  0
 10  9  1  0
  9  8  1  0
 40 41  1  0
 10 11  1  0
 11 14  1  0
 42 43  1  0
 28 27  1  0
 44 45  1  0
 29 30  1  6
 27 14  1  0
 14 15  1  0
 33  3  1  0
 16 25  1  0
 25 23  1  0
  3  4  1  0
 23 21  1  0
 11 12  1  1
 21 18  1  0
 11 13  1  0
  3  5  1  0
 18 17  1  0
 17 16  1  0
 21 22  1  0
 23 24  1  0
  3  2  1  6
  1  2  2  3
  6  7  1  6
 25 26  1  0
 10 59  1  1
 33 34  1  0
 31 32  1  0
 37 38  1  0
 35 34  1  0
 18 19  1  0
 16 15  1  0
 35 89  1  1
 40 94  1  6
 41 95  1  0
 42 96  1  1
 43 97  1  0
 44 98  1  6
 45 99  1  0
 38 91  1  0
 38 92  1  0
 37 90  1  1
 39 93  1  0
 16 67  1  6
 21 72  1  1
 22 73  1  0
 23 74  1  6
 24 75  1  0
 25 76  1  1
 26 77  1  0
 19 69  1  0
 19 70  1  0
 18 68  1  6
 20 71  1  0
 28 80  1  0
 28 81  1  0
 32 86  1  0
 32 87  1  0
 31 85  1  1
  9 57  1  0
  9 58  1  0
  8 55  1  0
  8 56  1  0
 27 78  1  0
 27 79  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 14 66  1  1
 33 88  1  1
  4 49  1  0
  4 50  1  0
  4 51  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
  7 52  1  0
  7 53  1  0
  7 54  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
M  END


  Mrv1652306202123453D          

 99103  0  0  0  0            999 V2000
   -1.1737    3.8984   -5.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    2.9548   -4.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    3.1283   -3.2041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7320    4.0205   -2.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    3.8837   -2.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    3.1993   -2.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5191    2.9235   -3.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    4.2117   -1.8544 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1061    3.6131   -1.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8389    2.4027   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0825    1.9107    0.4299 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6349    3.0794    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    1.4349   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.7981    1.4200 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7544    0.2367    2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -0.2199    3.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1967    0.8809    4.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.4630    5.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5237    1.6825    6.4496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0480    1.3081    7.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -0.2160    6.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9389   -0.6754    7.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -1.3970    5.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8155   -1.9550    5.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640   -0.9443    3.8813 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496   -2.0909    3.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.3236    0.7299 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6456    0.1946   -0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0145    1.2781   -1.1365 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7820    0.5786   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    1.9636   -1.6708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3638    1.0272   -2.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6881    1.7885   -2.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7317    0.9983   -3.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.0948   -2.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3611   -1.2309   -2.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -2.3566   -1.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7508   -3.4816   -1.8719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1052   -4.6556   -1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -2.8007   -2.0043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6759   -3.8451   -1.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699   -1.6245   -1.9019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4307   -2.0402   -2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425   -0.3894   -2.6355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4662    0.7525   -2.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    3.6959   -6.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    4.8885   -5.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    1.9892   -5.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    4.2106   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    3.5672   -3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    5.0080   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.6914   -3.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    3.8085   -4.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    2.0989   -4.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    5.0616   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    4.6490   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.4100   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    3.3453   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    2.7954    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    3.5489    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    2.7321    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    3.8541    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    2.1696   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    1.2888    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    0.4813   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    1.2661    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.9196    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -0.2440    5.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    2.3794    6.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    2.2338    5.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.6331    8.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164    0.4975    6.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -1.2553    7.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495   -2.2019    5.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207   -2.5723    5.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349   -0.2816    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -1.7520    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -0.9261    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -1.0260    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    0.6029    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -0.6667   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.1886   -3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.2905   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    1.2347   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    2.3594   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    0.6162   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    0.1675   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    2.0540   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    0.1987   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -2.0990   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -3.1571   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -3.7296   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -5.2997   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -3.1909   -3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -4.4751   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703   -1.3796   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536   -2.8672   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986   -0.5509   -3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    1.4709   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 38 39  1  0  0  0  0
 29 28  1  0  0  0  0
 35 44  1  0  0  0  0
 32 33  1  0  0  0  0
  6  5  1  0  0  0  0
  6 31  1  0  0  0  0
 44 42  1  0  0  0  0
 42 40  1  0  0  0  0
 40 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  1  0  0  0  0
  6  8  1  0  0  0  0
 31 29  1  0  0  0  0
 29 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 40 41  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 42 43  1  0  0  0  0
 28 27  1  0  0  0  0
 44 45  1  0  0  0  0
 29 30  1  6  0  0  0
 27 14  1  0  0  0  0
 14 15  1  0  0  0  0
 33  3  1  0  0  0  0
 16 25  1  0  0  0  0
 25 23  1  0  0  0  0
  3  4  1  0  0  0  0
 23 21  1  0  0  0  0
 11 12  1  1  0  0  0
 21 18  1  0  0  0  0
 11 13  1  0  0  0  0
  3  5  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
  3  2  1  6  0  0  0
  1  2  2  3  0  0  0
  6  7  1  6  0  0  0
 25 26  1  0  0  0  0
 10 59  1  1  0  0  0
 33 34  1  0  0  0  0
 31 32  1  0  0  0  0
 37 38  1  0  0  0  0
 35 34  1  0  0  0  0
 18 19  1  0  0  0  0
 16 15  1  0  0  0  0
 35 89  1  1  0  0  0
 40 94  1  6  0  0  0
 41 95  1  0  0  0  0
 42 96  1  1  0  0  0
 43 97  1  0  0  0  0
 44 98  1  6  0  0  0
 45 99  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 37 90  1  1  0  0  0
 39 93  1  0  0  0  0
 16 67  1  6  0  0  0
 21 72  1  1  0  0  0
 22 73  1  0  0  0  0
 23 74  1  6  0  0  0
 24 75  1  0  0  0  0
 25 76  1  1  0  0  0
 26 77  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 18 68  1  6  0  0  0
 20 71  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 31 85  1  1  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 14 66  1  1  0  0  0
 33 88  1  1  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039267

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O13/c1-7-31(5)20(44-28-26(40)24(38)22(36)16(14-34)42-28)12-18-30(4)10-9-19(29(2,3)17(30)8-11-32(18,6)45-31)43-27-25(39)23(37)21(35)15(13-33)41-27/h7,15-28,33-40H,1,8-14H2,2-6H3/t15-,16-,17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27+,28+,30-,31+,32+/m1/s1

> <INCHI_KEY>
YQAFRMVSHDKVGY-WYLLUEDOSA-N

> <FORMULA>
C32H54O13

> <MOLECULAR_WEIGHT>
646.771

> <EXACT_MASS>
646.356441799

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.37972843029458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.34882420400000047

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430576703761357

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909452601402236

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999998

> <JCHEM_REFRACTIVITY>
157.17640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-1H-naphtho[2,1-b]pyran-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
   -1.1737    3.8984   -5.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    2.9548   -4.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    3.1283   -3.2041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7320    4.0205   -2.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    3.8837   -2.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    3.1993   -2.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5191    2.9235   -3.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    4.2117   -1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    3.6131   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    2.4027   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0825    1.9107    0.4299 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6349    3.0794    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    1.4349   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.7981    1.4200 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7544    0.2367    2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -0.2199    3.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1967    0.8809    4.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.4630    5.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5237    1.6825    6.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    1.3081    7.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -0.2160    6.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9389   -0.6754    7.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -1.3970    5.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8155   -1.9550    5.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640   -0.9443    3.8813 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496   -2.0909    3.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.3236    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456    0.1946   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.2781   -1.1365 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7820    0.5786   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    1.9636   -1.6708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3638    1.0272   -2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    1.7885   -2.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7317    0.9983   -3.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.0948   -2.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3611   -1.2309   -2.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -2.3566   -1.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7508   -3.4816   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -4.6556   -1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -2.8007   -2.0043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6759   -3.8451   -1.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699   -1.6245   -1.9019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4307   -2.0402   -2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425   -0.3894   -2.6355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4662    0.7525   -2.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    3.6959   -6.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    4.8885   -5.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    1.9892   -5.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    4.2106   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    3.5672   -3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    5.0080   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.6914   -3.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    3.8085   -4.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    2.0989   -4.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    5.0616   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    4.6490   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.4100   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    3.3453   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    2.7954    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    3.5489    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    2.7321    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    3.8541    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    2.1696   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    1.2888    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    0.4813   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    1.2661    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.9196    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -0.2440    5.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    2.3794    6.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    2.2338    5.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.6331    8.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164    0.4975    6.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -1.2553    7.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495   -2.2019    5.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207   -2.5723    5.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349   -0.2816    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -1.7520    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -0.9261    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -1.0260    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    0.6029    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -0.6667   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.1886   -3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.2905   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    1.2347   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    2.3594   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    0.6162   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    0.1675   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    2.0540   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    0.1987   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -2.0990   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -3.1571   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -3.7296   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -5.2997   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -3.1909   -3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -4.4751   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703   -1.3796   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536   -2.8672   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986   -0.5509   -3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    1.4709   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 38 39  1  0
 29 28  1  0
 35 44  1  0
 32 33  1  0
  6  5  1  0
  6 31  1  0
 44 42  1  0
 42 40  1  0
 40 37  1  0
 37 36  1  0
 36 35  1  0
  6  8  1  0
 31 29  1  0
 29 10  1  0
 10  9  1  0
  9  8  1  0
 40 41  1  0
 10 11  1  0
 11 14  1  0
 42 43  1  0
 28 27  1  0
 44 45  1  0
 29 30  1  6
 27 14  1  0
 14 15  1  0
 33  3  1  0
 16 25  1  0
 25 23  1  0
  3  4  1  0
 23 21  1  0
 11 12  1  1
 21 18  1  0
 11 13  1  0
  3  5  1  0
 18 17  1  0
 17 16  1  0
 21 22  1  0
 23 24  1  0
  3  2  1  6
  1  2  2  3
  6  7  1  6
 25 26  1  0
 10 59  1  1
 33 34  1  0
 31 32  1  0
 37 38  1  0
 35 34  1  0
 18 19  1  0
 16 15  1  0
 35 89  1  1
 40 94  1  6
 41 95  1  0
 42 96  1  1
 43 97  1  0
 44 98  1  6
 45 99  1  0
 38 91  1  0
 38 92  1  0
 37 90  1  1
 39 93  1  0
 16 67  1  6
 21 72  1  1
 22 73  1  0
 23 74  1  6
 24 75  1  0
 25 76  1  1
 26 77  1  0
 19 69  1  0
 19 70  1  0
 18 68  1  6
 20 71  1  0
 28 80  1  0
 28 81  1  0
 32 86  1  0
 32 87  1  0
 31 85  1  1
  9 57  1  0
  9 58  1  0
  8 55  1  0
  8 56  1  0
 27 78  1  0
 27 79  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 14 66  1  1
 33 88  1  1
  4 49  1  0
  4 50  1  0
  4 51  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
  7 52  1  0
  7 53  1  0
  7 54  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.174   3.898  -5.616  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.502   2.955  -4.719  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.513   3.128  -3.204  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.732   4.021  -2.878  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.366   3.884  -2.762  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.898   3.199  -2.590  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.519   2.924  -3.970  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.802   4.212  -1.854  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.106   3.613  -1.319  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.839   2.403  -0.398  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.082   1.911   0.430  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.635   3.079   1.294  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.264   1.435  -0.440  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.611   0.798   1.420  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.754   0.237   2.078  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.489  -0.220   3.409  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.197   0.881   4.269  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.939   0.463   5.616  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.524   1.683   6.450  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.048   1.308   7.738  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.184  -0.216   6.211  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.939  -0.675   7.545  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.592  -1.397   5.328  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.816  -1.955   5.831  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.764  -0.944   3.881  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.050  -2.091   3.065  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.833  -0.324   0.730  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.646   0.195  -0.081  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.014   1.278  -1.137  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.782   0.579  -2.281  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.693   1.964  -1.671  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.364   1.027  -2.279  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.688   1.789  -2.410  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.732   0.998  -3.002  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.193  -0.095  -2.200  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.361  -1.231  -2.413  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.768  -2.357  -1.631  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.751  -3.482  -1.872  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.105  -4.656  -1.146  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.192  -2.801  -2.004  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.676  -3.845  -1.148  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.170  -1.625  -1.902  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.431  -2.040  -2.454  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.643  -0.389  -2.636  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.466   0.753  -2.342  0.00  0.00           O+0
HETATM   46  H   UNK     0      -1.214   3.696  -6.681  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.858   4.888  -5.299  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.830   1.989  -5.099  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.794   4.211  -1.799  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.675   3.567  -3.201  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.645   5.008  -3.347  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.583   2.691  -3.929  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.431   3.809  -4.610  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.030   2.099  -4.494  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.029   5.062  -2.511  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.243   4.649  -1.014  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.615   4.410  -0.768  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.770   3.345  -2.145  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.153   2.795   0.373  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.838   3.549   1.882  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.400   2.732   1.998  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.106   3.854   0.681  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.520   2.170  -1.210  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.167   1.289   0.166  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.073   0.481  -0.932  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.947   1.266   2.161  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.645  -0.920   3.385  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.098  -0.244   5.623  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.360   2.379   6.570  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.725   2.234   5.941  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.670   0.633   8.087  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.016   0.498   6.265  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.702  -1.255   7.755  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.849  -2.202   5.398  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.121  -2.572   5.135  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.635  -0.282   3.800  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.056  -1.752   2.146  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.506  -0.926   0.111  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.455  -1.026   1.483  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.906   0.603   0.621  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.170  -0.667  -0.566  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.106   0.189  -3.047  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.349  -0.291  -1.940  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.501   1.235  -2.772  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.204   2.359  -0.764  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.064   0.616  -3.248  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.518   0.168  -1.623  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.008   2.054  -1.392  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.176   0.199  -1.142  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.735  -2.099  -0.564  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.753  -3.157  -1.557  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.693  -3.730  -2.938  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.387  -5.300  -1.290  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.211  -3.191  -3.030  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.931  -4.475  -1.028  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.370  -1.380  -0.851  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.654  -2.867  -1.984  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.699  -0.551  -3.719  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.127   1.471  -2.908  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    3    1   48                                                  
CONECT    3   33    4    5    2                                             
CONECT    4    3   49   50   51                                             
CONECT    5    6    3                                                       
CONECT    6    5   31    8    7                                             
CONECT    7    6   52   53   54                                             
CONECT    8    6    9   55   56                                             
CONECT    9   10    8   57   58                                             
CONECT   10   29    9   11   59                                             
CONECT   11   10   14   12   13                                             
CONECT   12   11   60   61   62                                             
CONECT   13   11   63   64   65                                             
CONECT   14   11   27   15   66                                             
CONECT   15   14   16                                                       
CONECT   16   25   17   15   67                                             
CONECT   17   18   16                                                       
CONECT   18   21   17   19   68                                             
CONECT   19   20   18   69   70                                             
CONECT   20   19   71                                                       
CONECT   21   23   18   22   72                                             
CONECT   22   21   73                                                       
CONECT   23   25   21   24   74                                             
CONECT   24   23   75                                                       
CONECT   25   16   23   26   76                                             
CONECT   26   25   77                                                       
CONECT   27   28   14   78   79                                             
CONECT   28   29   27   80   81                                             
CONECT   29   28   31   10   30                                             
CONECT   30   29   82   83   84                                             
CONECT   31    6   29   32   85                                             
CONECT   32   33   31   86   87                                             
CONECT   33   32    3   34   88                                             
CONECT   34   33   35                                                       
CONECT   35   44   36   34   89                                             
CONECT   36   37   35                                                       
CONECT   37   40   36   38   90                                             
CONECT   38   39   37   91   92                                             
CONECT   39   38   93                                                       
CONECT   40   42   37   41   94                                             
CONECT   41   40   95                                                       
CONECT   42   44   40   43   96                                             
CONECT   43   42   97                                                       
CONECT   44   35   42   45   98                                             
CONECT   45   44   99                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   16                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   35                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  206    0
END

RDKit          3D

99103  0  0  0  0  0  0  0  0999 V2000
   -1.1737    3.8984   -5.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    2.9548   -4.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    3.1283   -3.2041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7320    4.0205   -2.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    3.8837   -2.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    3.1993   -2.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5191    2.9235   -3.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    4.2117   -1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    3.6131   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    2.4027   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0825    1.9107    0.4299 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6349    3.0794    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    1.4349   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.7981    1.4200 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7544    0.2367    2.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -0.2199    3.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1967    0.8809    4.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.4630    5.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5237    1.6825    6.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    1.3081    7.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -0.2160    6.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9389   -0.6754    7.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -1.3970    5.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8155   -1.9550    5.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640   -0.9443    3.8813 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496   -2.0909    3.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.3236    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456    0.1946   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.2781   -1.1365 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7820    0.5786   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    1.9636   -1.6708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3638    1.0272   -2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    1.7885   -2.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7317    0.9983   -3.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.0948   -2.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3611   -1.2309   -2.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -2.3566   -1.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7508   -3.4816   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -4.6556   -1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -2.8007   -2.0043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6759   -3.8451   -1.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699   -1.6245   -1.9019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4307   -2.0402   -2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425   -0.3894   -2.6355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4662    0.7525   -2.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    3.6959   -6.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    4.8885   -5.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    1.9892   -5.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    4.2106   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    3.5672   -3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    5.0080   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.6914   -3.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    3.8085   -4.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    2.0989   -4.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    5.0616   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    4.6490   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.4100   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    3.3453   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    2.7954    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    3.5489    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    2.7321    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    3.8541    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    2.1696   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    1.2888    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    0.4813   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    1.2661    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.9196    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -0.2440    5.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    2.3794    6.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    2.2338    5.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.6331    8.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164    0.4975    6.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -1.2553    7.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495   -2.2019    5.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207   -2.5723    5.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349   -0.2816    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -1.7520    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -0.9261    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -1.0260    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    0.6029    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -0.6667   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.1886   -3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.2905   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    1.2347   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    2.3594   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    0.6162   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    0.1675   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    2.0540   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    0.1987   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -2.0990   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -3.1571   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -3.7296   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -5.2997   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -3.1909   -3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -4.4751   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703   -1.3796   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536   -2.8672   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986   -0.5509   -3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    1.4709   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 38 39  1  0
 29 28  1  0
 35 44  1  0
 32 33  1  0
  6  5  1  0
  6 31  1  0
 44 42  1  0
 42 40  1  0
 40 37  1  0
 37 36  1  0
 36 35  1  0
  6  8  1  0
 31 29  1  0
 29 10  1  0
 10  9  1  0
  9  8  1  0
 40 41  1  0
 10 11  1  0
 11 14  1  0
 42 43  1  0
 28 27  1  0
 44 45  1  0
 29 30  1  6
 27 14  1  0
 14 15  1  0
 33  3  1  0
 16 25  1  0
 25 23  1  0
  3  4  1  0
 23 21  1  0
 11 12  1  1
 21 18  1  0
 11 13  1  0
  3  5  1  0
 18 17  1  0
 17 16  1  0
 21 22  1  0
 23 24  1  0
  3  2  1  6
  1  2  2  3
  6  7  1  6
 25 26  1  0
 10 59  1  1
 33 34  1  0
 31 32  1  0
 37 38  1  0
 35 34  1  0
 18 19  1  0
 16 15  1  0
 35 89  1  1
 40 94  1  6
 41 95  1  0
 42 96  1  1
 43 97  1  0
 44 98  1  6
 45 99  1  0
 38 91  1  0
 38 92  1  0
 37 90  1  1
 39 93  1  0
 16 67  1  6
 21 72  1  1
 22 73  1  0
 23 74  1  6
 24 75  1  0
 25 76  1  1
 26 77  1  0
 19 69  1  0
 19 70  1  0
 18 68  1  6
 20 71  1  0
 28 80  1  0
 28 81  1  0
 32 86  1  0
 32 87  1  0
 31 85  1  1
  9 57  1  0
  9 58  1  0
  8 55  1  0
  8 56  1  0
 27 78  1  0
 27 79  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 14 66  1  1
 33 88  1  1
  4 49  1  0
  4 50  1  0
  4 51  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
  7 52  1  0
  7 53  1  0
  7 54  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₄O₁₃

Average Mass

646.7710 Da

Monoisotopic Mass

646.35644 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2S,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(2S,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-1H-naphtho[2,1-b]pyran-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H54O13/c1-7-31(5)20(44-28-26(40)24(38)22(36)16(14-34)42-28)12-18-30(4)10-9-19(29(2,3)17(30)8-11-32(18,6)45-31)43-27-25(39)23(37)21(35)15(13-33)41-27/h7,15-28,33-40H,1,8-14H2,2-6H3/t15-,16-,17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27+,28+,30-,31+,32+/m1/s1

InChI Key

YQAFRMVSHDKVGY-WYLLUEDOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Microtropis japonica	JEOL database	Koyamo, Y.,et al, Phytochemistry 71, 675 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Naphthopyran
Glycosyl compound
O-glycosyl compound
Naphthalene
Monosaccharide
Pyran
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Polyol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	0.17	ALOGPS
logP	-0.35	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	157.18 m³·mol⁻¹	ChemAxon
Polarizability	69.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101506969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Koyamo, Y.,et al. (2010). Koyamo, Y.,et al, Phytochemistry 71, 675 (2010). Phytochem..

Showing NP-Card for microtropioside E (NP0039267)

MOL for NP0039267 (microtropioside E)

3D MOL for NP0039267 (microtropioside E)

3D SDF for NP0039267 (microtropioside E)

3D-SDF for NP0039267 (microtropioside E)

PDB for NP0039267 (microtropioside E)

3D PDB for NP0039267 (microtropioside E)

SMILES for NP0039267 (microtropioside E)

INCHI for NP0039267 (microtropioside E)

Structure for NP0039267 (microtropioside E)

3D Structure for NP0039267 (microtropioside E)