NP-MRD: Showing NP-Card for Congmunoside X (NP0085069)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-04-29 05:40:22 UTC

Updated at

2022-04-29 05:40:22 UTC

NP-MRD ID

NP0085069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Congmunoside X

Description

Congmunoside X belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Congmunoside X is found in Aralia elata . It was first documented in 2014 (PMID: 25255570). Based on a literature review very few articles have been published on Congmunoside X.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207402D          

 95104  0  0  1  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2355   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7105   -2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
  6 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 49 48  1  6  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  6  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 57 58  1  6  0  0  0
 59 58  1  1  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  1  0  0  0
 63 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  6  0  0  0
 65 67  1  0  0  0  0
 67 68  1  1  0  0  0
 67 69  1  0  0  0  0
 59 69  1  0  0  0  0
 69 70  1  6  0  0  0
 57 71  1  0  0  0  0
 49 71  1  0  0  0  0
 71 72  1  1  0  0  0
 47 73  1  0  0  0  0
 39 73  1  0  0  0  0
 73 74  1  1  0  0  0
 75 74  1  1  0  0  0
 75 76  1  6  0  0  0
 75 77  1  0  0  0  0
 77 78  1  6  0  0  0
 77 79  1  0  0  0  0
 79 80  1  1  0  0  0
 79 81  1  0  0  0  0
 81 82  1  6  0  0  0
 81 83  1  0  0  0  0
 83 84  1  1  0  0  0
 84 85  1  0  0  0  0
 83 86  1  0  0  0  0
 75 86  1  0  0  0  0
 37 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  1  0  0  0  0
 87 90  1  0  0  0  0
 33 90  1  0  0  0  0
 90 91  1  1  0  0  0
 90 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 31 94  1  0  0  0  0
  2 94  1  0  0  0  0
 94 95  1  6  0  0  0
M  END

     RDKit          3D

186195  0  0  0  0  0  0  0  0999 V2000
    9.3415   -4.7118   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8295   -4.3215    0.7763 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5834   -5.5939    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075   -3.4027    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606   -2.5190    2.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495   -1.4376    1.6716 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3036   -0.4418    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3772   -0.3143    1.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.3683    0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0397    1.3389   -0.2855 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5311    2.6025   -0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5711    3.5102   -0.5490 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0362    4.9258   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1322    5.7755   -0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    3.2557   -1.7487 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6071    4.0056   -1.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8547    1.7952   -1.8423 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3715    1.5951   -3.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6225    0.9103   -1.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0597   -0.4024   -1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3318   -0.8583    2.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428   -0.0611    2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4559   -0.8565    1.0393 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6621   -1.8975    1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -1.5396    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191   -1.6946   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541   -1.2046   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -0.7282   -0.7610 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5636   -0.0495   -1.2850 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7949    1.2140   -2.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -1.0191   -2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -0.5040   -2.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -0.4088   -1.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5617    0.2321   -1.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -0.5548   -1.8507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2163   -0.3229   -3.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    1.0094   -3.3923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3119    1.6827   -4.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474    3.0355   -4.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    1.8242   -2.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5467    2.8957   -2.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    0.8129   -1.3562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4010    1.4279   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620    1.5213   -0.6159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9697    2.8889   -0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2265    3.5995    0.3775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0874    3.6669    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4265    4.4098    2.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4942    3.1638    1.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4846    4.1178    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9248    1.8247    0.4521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9171    1.2003    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1470    1.2097    0.4665 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0140    1.8968    1.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2107    2.2132    0.7575 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.3457    1.8789    1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3860    0.5338    2.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4657    1.5333   -0.5430 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9860    2.2498   -1.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0191    0.1041   -0.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0320   -0.7715   -0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7376   -0.1259    0.1961 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9601   -0.9537   -0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6873    0.9600    0.3876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0989   -0.3338    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -0.1319   -0.8082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3005   -1.2641   -0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -1.5121    1.0457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2215   -2.7134    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -3.8369    0.8952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6379   -4.0350   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538   -5.2462   -0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0182   -4.0221    1.9821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8043   -5.1930    2.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582   -2.7986    2.8480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2101   -2.8457    3.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661   -1.5907    1.9351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2993   -0.4549    2.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    0.2596   -0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2155    1.7167   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -0.3587    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    0.1099   -0.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2916    1.1914    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.7688    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281    0.0747    0.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4643    1.1011   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6641   -2.1112    0.4799 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5063   -3.5870    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4515   -4.7460   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -5.7361   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086   -4.0524   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026   -5.4091    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5286   -5.9766    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1742   -6.3598    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986   -4.0167    2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3665   -2.7681    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278   -3.0517    3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8073   -1.9535    3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    1.3576    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135    3.4331    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4508    5.1860    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027    5.0295   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9477    6.5060   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    3.6065   -2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8444    4.1906   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051    1.5921   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2844    1.1934   -3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9363    1.1303   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7348   -0.5905   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678   -1.6821    3.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -0.1811    3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    0.2239    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    0.8907    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843   -1.9175    2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774   -1.6877    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -2.9226    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918   -2.2127   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -0.5309   -2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -2.1095   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274   -1.6502   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    1.6225   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    2.0321   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    0.9567   -3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -1.1079   -3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -2.0388   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -1.3027   -3.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    0.3857   -3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -1.4653   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -1.6425   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    1.0253   -4.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    1.6530   -3.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    1.2300   -5.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130    3.5570   -3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    2.1088   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334    2.6539   -3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962    0.3451   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    1.0801   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4020    4.6640    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.7111    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017    4.2155    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5987    3.8337    3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2471    2.9486    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0692    3.9314    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2953    2.1012   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0706    1.7560   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2270    3.3389    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3134    2.4864    2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3303    2.1211    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9920    0.4415    2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5965    1.5034   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8261    3.1854   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8601   -0.1321   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7244   -0.7103   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9698   -0.7001    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4423   -0.4355   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2086    0.9170    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3398   -0.8219    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    0.3484    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786   -0.7349    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -4.7071    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -4.2068   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929   -3.2708   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071   -5.0924   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487   -4.1317    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665   -5.9530    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048   -2.7216    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4707   -3.7804    3.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074   -1.7151    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -0.7026    3.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    2.0607   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    1.8067    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    2.3963    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -0.5114    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.3725    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.3279    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -0.8511    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.3932    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    2.1716    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    0.2574    2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833    1.7369    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230    2.1049    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685    1.0971   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376    0.8420   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3635   -1.9945   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893   -3.6887    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -4.1122    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
 53 52  1  0
 52 51  1  0
 51 49  1  0
 49 50  1  0
 49 46  1  0
 46 47  1  0
 47 48  1  0
 46 45  1  0
 45 44  1  0
 44 43  1  0
 43 42  1  0
 42 40  1  0
 40 41  1  0
 40 37  1  0
 37 38  1  0
 38 39  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 29  1  0
 29 30  1  6
 29 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  6
 85 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  2  0
 25 87  1  0
 87 88  1  0
 88  2  1  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
  6  7  1  6
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 82 79  1  0
 79 80  1  6
 79 81  1  0
 35 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 70 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  1  0
 44 64  1  0
 64 65  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 53  1  0
 64 51  1  0
 66 42  1  0
 77 68  1  0
 79 33  1  0
 28 29  1  0
 23 25  1  0
 19 10  1  0
 23 85  1  0
  6 87  1  0
 53145  1  6
 51144  1  6
 49142  1  1
 50143  1  0
 46138  1  6
 47139  1  0
 47140  1  0
 48141  1  0
 44137  1  6
 42136  1  6
 40134  1  1
 41135  1  0
 37130  1  6
 38131  1  0
 38132  1  0
 39133  1  0
 35129  1  6
 33128  1  1
 32126  1  0
 32127  1  0
 31124  1  0
 31125  1  0
 30121  1  0
 30122  1  0
 30123  1  0
 82176  1  1
 83177  1  0
 83178  1  0
 84179  1  0
 84180  1  0
 86181  1  0
 86182  1  0
 86183  1  0
 28120  1  1
 27118  1  0
 27119  1  0
 26117  1  0
 87184  1  6
 88185  1  0
 88186  1  0
  1 89  1  0
  1 90  1  0
  1 91  1  0
  3 92  1  0
  3 93  1  0
  3 94  1  0
  4 95  1  0
  4 96  1  0
  5 97  1  0
  5 98  1  0
 21110  1  0
 21111  1  0
 22112  1  0
 22113  1  0
 24114  1  0
 24115  1  0
 24116  1  0
 10 99  1  1
 12100  1  1
 13101  1  0
 13102  1  0
 14103  1  0
 15104  1  6
 16105  1  0
 17106  1  1
 18107  1  0
 19108  1  6
 20109  1  0
 80170  1  0
 80171  1  0
 80172  1  0
 81173  1  0
 81174  1  0
 81175  1  0
 66158  1  1
 68159  1  1
 70160  1  1
 71161  1  0
 71162  1  0
 72163  1  0
 73164  1  6
 74165  1  0
 75166  1  1
 76167  1  0
 77168  1  6
 78169  1  0
 64156  1  1
 65157  1  0
 55146  1  6
 56147  1  0
 56148  1  0
 57149  1  0
 58150  1  6
 59151  1  0
 60152  1  6
 61153  1  0
 62154  1  1
 63155  1  0
M  END


  Mrv1652304292207402D          

 95104  0  0  1  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2355   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7105   -2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
  6 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 49 48  1  6  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  6  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 57 58  1  6  0  0  0
 59 58  1  1  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  1  0  0  0
 63 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  6  0  0  0
 65 67  1  0  0  0  0
 67 68  1  1  0  0  0
 67 69  1  0  0  0  0
 59 69  1  0  0  0  0
 69 70  1  6  0  0  0
 57 71  1  0  0  0  0
 49 71  1  0  0  0  0
 71 72  1  1  0  0  0
 47 73  1  0  0  0  0
 39 73  1  0  0  0  0
 73 74  1  1  0  0  0
 75 74  1  1  0  0  0
 75 76  1  6  0  0  0
 75 77  1  0  0  0  0
 77 78  1  6  0  0  0
 77 79  1  0  0  0  0
 79 80  1  1  0  0  0
 79 81  1  0  0  0  0
 81 82  1  6  0  0  0
 81 83  1  0  0  0  0
 83 84  1  1  0  0  0
 84 85  1  0  0  0  0
 83 86  1  0  0  0  0
 75 86  1  0  0  0  0
 37 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  1  0  0  0  0
 87 90  1  0  0  0  0
 33 90  1  0  0  0  0
 90 91  1  1  0  0  0
 90 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 31 94  1  0  0  0  0
  2 94  1  0  0  0  0
 94 95  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0085069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]3[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]4CC[C@@]5(C)[C@@]([H])(CC[C@]6(C)[C@]5([H])CC=C5[C@]7([H])CC(C)(C)CC[C@@]7(CC[C@@]65C)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@@H]3O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C60H98O28/c1-55(2)14-16-60(54(78)88-51-44(76)41(73)36(68)28(21-63)81-51)17-15-58(6)24(25(60)18-55)8-9-32-57(5)12-11-33(56(3,4)31(57)10-13-59(32,58)7)84-53-48(87-50-43(75)40(72)35(67)27(20-62)80-50)47(38(70)30(23-65)83-53)86-52-45(77)46(37(69)29(22-64)82-52)85-49-42(74)39(71)34(66)26(19-61)79-49/h8,25-53,61-77H,9-23H2,1-7H3/t25-,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,52-,53-,57-,58+,59+,60-/m0/s1

> <INCHI_KEY>
WMSZDXQCLFUBAQ-FJNJJAFCSA-N

> <FORMULA>
C60H98O28

> <MOLECULAR_WEIGHT>
1267.416

> <EXACT_MASS>
1266.624462516

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
133.49659220007635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-2.7565772426666677

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.08297067148319

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67196047152169

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6555424610060614

> <JCHEM_POLAR_SURFACE_AREA>
453.28000000000014

> <JCHEM_REFRACTIVITY>
295.70889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.194   3.437   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.884  10.106   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.791  -1.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.076  -2.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       8.264  -0.564   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       3.644   2.104   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      -3.286   0.770   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      -7.906  -1.897   0.000  0.00  0.00           H+0
HETATM   51  O   UNK     0      -6.366  -4.565   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.366  -7.232   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.136  -8.566   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.446  -7.232   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -10.986  -4.565   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -11.756  -3.231   0.000  0.00  0.00           C+0
HETATM   60  H   UNK     0     -12.526  -4.565   0.000  0.00  0.00           H+0
HETATM   61  O   UNK     0     -10.986  -1.897   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -11.756  -0.564   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -10.986   0.770   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -9.446   0.770   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -13.296  -0.564   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -14.066   0.770   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -14.066  -1.897   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -15.606  -1.897   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -13.296  -3.231   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -14.066  -4.565   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -8.676  -3.231   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0      -5.596   2.104   0.000  0.00  0.00           H+0
HETATM   77  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -6.366   3.437   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -1.746   6.105   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       0.564   4.771   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -2.516   2.104   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -0.883   2.630   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       0.831   3.620   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   91  H   UNK     0       1.334   3.437   0.000  0.00  0.00           H+0
HETATM   92  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28   94                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20   26                                             
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   16                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19    6                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25    5   27   28                                             
CONECT   27   26                                                            
CONECT   28   26    2   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   94                                             
CONECT   32   31                                                            
CONECT   33   31   34   35   90                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   87                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   73                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   73                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51   71                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   71                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61   69                                             
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63                                                            
CONECT   65   62   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   59   70                                                  
CONECT   70   69                                                            
CONECT   71   57   49   72                                                  
CONECT   72   71                                                            
CONECT   73   47   39   74                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   77   86                                             
CONECT   76   75                                                            
CONECT   77   75   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84   86                                                  
CONECT   84   83   85                                                       
CONECT   85   84                                                            
CONECT   86   83   75                                                       
CONECT   87   37   88   89   90                                             
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   87   33   91   92                                             
CONECT   91   90                                                            
CONECT   92   90   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   31    2   95                                             
CONECT   95   94                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  208    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₉₈O₂₈

Average Mass

1267.4160 Da

Monoisotopic Mass

1266.62446 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O[C@H]2[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]3[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]4CC[C@@]5(C)[C@@]([H])(CC[C@]6(C)[C@]5([H])CC=C5[C@]7([H])CC(C)(C)CC[C@@]7(CC[C@@]65C)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@@H]3O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C60H98O28/c1-55(2)14-16-60(54(78)88-51-44(76)41(73)36(68)28(21-63)81-51)17-15-58(6)24(25(60)18-55)8-9-32-57(5)12-11-33(56(3,4)31(57)10-13-59(32,58)7)84-53-48(87-50-43(75)40(72)35(67)27(20-62)80-50)47(38(70)30(23-65)83-53)86-52-45(77)46(37(69)29(22-64)82-52)85-49-42(74)39(71)34(66)26(19-61)79-49/h8,25-53,61-77H,9-23H2,1-7H3/t25-,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,52-,53-,57-,58+,59+,60-/m0/s1

InChI Key

WMSZDXQCLFUBAQ-FJNJJAFCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aralia elata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Fatty acyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	0.29	ALOGPS
logP	-2.8	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	453.28 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	295.71 m³·mol⁻¹	ChemAxon
Polarizability	133.5 Å³	ChemAxon
Number of Rings	10	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

C00054780

Chemspider ID

30773359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75412553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma H, Song S, Liu F, Zhang Y, Peng Y: [Simultaneous determination of five triterpenoid saponins in different parts of Aralia elata by high performance liquid chromatography-tandem mass spectrometry]. Se Pu. 2014 Jul;32(7):762-6. doi: 10.3724/sp.j.1123.2014.03009. [PubMed:25255570 ]

Showing NP-Card for Congmunoside X (NP0085069)

MOL for NP0085069 (Congmunoside X)

3D MOL for NP0085069 (Congmunoside X)

3D SDF for NP0085069 (Congmunoside X)

3D-SDF for NP0085069 (Congmunoside X)

PDB for NP0085069 (Congmunoside X)

3D PDB for NP0085069 (Congmunoside X)

SMILES for NP0085069 (Congmunoside X)

INCHI for NP0085069 (Congmunoside X)

Structure for NP0085069 (Congmunoside X)

3D Structure for NP0085069 (Congmunoside X)