NP-MRD: Showing NP-Card for Scaberoside Hi (NP0077131)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 22:17:30 UTC

Updated at

2022-04-28 22:17:30 UTC

NP-MRD ID

NP0077131

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scaberoside Hi

Description

(2S,3S,4S,5R,6S)-6-{[(3R,4aS,6aR,6bS,8R,8aS,12aR,14aR,14bR)-8a-({[(2R,3S,4S,5S)-3-{[(2S,3S,4S,5R,6S)-4-{[(2R,3S,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 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. Scaberoside Hi is found in Aster scaber . Based on a literature review very few articles have been published on (2S,3S,4S,5R,6S)-6-{[(3R,4aS,6aR,6bS,8R,8aS,12aR,14aR,14bR)-8a-({[(2R,3S,4S,5S)-3-{[(2S,3S,4S,5R,6S)-4-{[(2R,3S,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200172D          

113125  0  0  1  0            999 V2000
    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
    5.2520    1.1270    0.0000 C   0  0  1  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
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    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
    3.6020    1.1270    0.0000 C   0  0  2  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  1  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
    2.3645    1.8414    0.0000 C   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
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  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
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  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
   -2.1730   -0.3020    0.0000 C   0  0  1  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
   -2.1730   -1.7309    0.0000 C   0  0  1  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   -1.0164    0.0000 O   0  0  0  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
   -0.1105   -2.4454    0.0000 O   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
   -2.5855   -2.4454    0.0000 O   0  0  0  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
   -2.5855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6480    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230    1.1270    0.0000 C   0  0  1  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
   -5.0605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 C   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
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   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
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    2.6619    0.0000 O   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  1  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
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  1  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
    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
    8.9645    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6145    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6145   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6770   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8520   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    3.2704    0.0000 C   0  0  0  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
    9.3770    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6145    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9556    3.6493    0.0000 O   0  0  0  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
  2  1  1  6  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  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 15 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
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  1  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  6  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 31 37  1  1  0  0  0
 30 38  1  6  0  0  0
 29 39  1  1  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  1  0  0  0
 44 47  1  1  0  0  0
 43 48  1  1  0  0  0
 42 49  1  6  0  0  0
 49 50  1  0  0  0  0
 20 51  1  6  0  0  0
 16 52  1  6  0  0  0
 11 53  1  1  0  0  0
  9 54  1  1  0  0  0
  3 55  1  1  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 58 57  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 58 63  1  0  0  0  0
 63 64  1  6  0  0  0
 65 64  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 65 70  1  0  0  0  0
 70 71  1  6  0  0  0
 69 72  1  1  0  0  0
 73 72  1  6  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 73 78  1  0  0  0  0
 76 79  1  1  0  0  0
 75 80  1  1  0  0  0
 81 80  1  1  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 81 86  1  0  0  0  0
 86 87  1  6  0  0  0
 85 88  1  6  0  0  0
 84 89  1  6  0  0  0
 74 90  1  1  0  0  0
 68 91  1  1  0  0  0
 92 91  1  1  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 92 97  1  0  0  0  0
 97 98  1  6  0  0  0
 96 99  1  6  0  0  0
 95100  1  6  0  0  0
 67101  1  1  0  0  0
 62102  1  6  0  0  0
103102  1  1  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
103108  1  0  0  0  0
107109  1  6  0  0  0
106110  1  1  0  0  0
105111  1  1  0  0  0
104112  1  6  0  0  0
 61113  1  6  0  0  0
M  END

     RDKit          3D

231243  0  0  0  0  0  0  0  0999 V2000
   -7.2273   -1.6045    2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6991   -1.7704    0.6507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8640   -0.6245   -0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026   -0.6141   -1.1118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7099   -0.2169   -0.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772    0.7139   -1.3397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3943    2.1855   -0.9076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7444    2.4033    0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    2.9258    1.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6204    2.0038    2.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5551    2.4593    3.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9497    2.0739    2.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5261    3.9549    3.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8611    4.2466    4.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    4.5464    3.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1938    4.0520    4.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    4.1785    1.7861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1217    5.2162    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    2.9765   -1.9937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6703    3.8089   -1.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158    2.1260   -3.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    1.1319   -2.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.6965   -1.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8847   -0.3720   -0.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -0.1900    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    1.0131    0.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -1.1546    0.8887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1559   -2.2902    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -3.4006    1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -3.9479    1.1549 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2388   -5.3298    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -4.3076    2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -3.1171   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -1.6151    0.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2974   -1.1846    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -2.0095    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -1.6903    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -0.2680    1.3588 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1978    0.1087    2.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2443   -0.2898    3.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   -0.7936    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3607    2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9864    0.9306    1.4730 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0125    0.5712    0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2030    1.1273    0.9328 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9571    0.3037    1.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8770    1.1605    2.4427 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5651    1.3433    3.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5905    0.7325    4.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3454    2.1714    4.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0736    2.5048    1.8687 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3849    2.9327    2.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9485    2.6264    0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1739    3.7535    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2262    1.3489   -0.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1234    0.3127   -0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3599   -0.3525   -1.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1117   -1.6933   -1.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5530   -2.6198   -2.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3531   -4.0092   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0020   -4.2500   -1.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0306   -2.4759   -2.3506 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3161   -3.3840   -3.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2818   -1.0308   -2.7901 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5724   -0.7534   -3.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8212   -0.1450   -1.6710 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0877    1.2017   -1.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    1.7064    0.9574 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2048    3.1935    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599    1.5653   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5861    1.5215    1.8174 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    2.4602    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166    1.9532    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    0.6459    1.6758 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7060    1.1121    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    0.2540    1.1416 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2276    1.0026   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    0.5414    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -0.5027    2.1826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7871   -0.0498    2.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326   -1.9384   -1.8456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9992   -2.7839   -1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3384   -2.5577   -1.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3148   -1.6846   -1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2216   -1.7226   -2.7874 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5627   -1.7852   -2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4276   -1.9786   -3.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3337   -0.7744   -4.3533 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8290   -1.0751   -5.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4581    0.2607   -3.6197 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4046    1.4042   -4.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9038    2.5307   -3.7434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9546    3.4875   -3.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6223    4.3415   -4.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8417    5.1057   -4.9306 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4393    5.7840   -3.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8251    4.0889   -5.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9886    4.7191   -5.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1475    3.0940   -4.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9187    3.7000   -3.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0977   -0.3878   -3.5338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5011   -0.5149   -4.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3530   -2.9253   -0.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6386   -3.0962    0.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8744   -4.3784    0.8788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7600   -4.9663   -0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7001   -5.7845    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7470   -5.0444    1.3499 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4327   -5.9460    2.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0105   -4.0256    2.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4597   -4.1133    3.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5270   -4.3621    2.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4435   -5.5994    2.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3130   -1.4711    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6550   -0.8090    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -2.5408    2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087   -2.0178    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    0.1118   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259    0.6873   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    2.4032   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5016    3.1518    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    1.9527    4.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4398    1.5183    3.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761    1.4642    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5820    3.0008    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2858    4.3937    2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701    3.4219    5.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349    5.6669    3.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    3.4449    4.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    4.0605    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    5.9073    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    3.6515   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    3.7031   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    1.7428   -3.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    2.8104   -3.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.6034   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -2.6975    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -1.8905    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -3.1370    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -4.2255    2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905   -5.9094    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -5.2026   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -5.8982    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -5.1010    2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -3.5290    2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -4.8794    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009   -3.5183   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -3.3489   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193   -1.2541   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -3.0373    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -2.1309    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661   -2.3302    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -0.0759    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824   -0.5943    3.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780    0.5219    4.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970   -1.1907    3.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237   -1.8518    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3330   -0.7589    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663   -1.1903    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3713   -0.1198    3.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5179    1.5328    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0489    2.0065    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8728    0.6180    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3482    3.1625    4.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4235    3.2942    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416    3.9196    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9241    2.7650   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    4.1180   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7797    1.5482   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    0.0391   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9412   -2.5498   -2.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8405   -4.0106   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7982   -4.7577   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6019   -4.8458   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5897   -2.6555   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7376   -4.2211   -3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3853   -0.9715   -2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9721   -1.2909   -4.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4360   -0.4367   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8136    1.5134   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0875    3.2946    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5207    3.6750    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028    3.7549    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    0.9007   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    1.1561   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287    2.5175   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    1.9016    2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3384    3.2656    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    3.1235    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    2.6915    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.8523   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    1.6071    3.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    2.0326    3.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    0.4262    3.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    0.6343   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    2.0718   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.6274   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    1.5053    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    0.6738    3.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.3456    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    0.9333    3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8353   -1.8678   -2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -3.3070   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3511   -3.4338   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1442   -2.5197   -3.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4660   -2.0941   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1243   -2.8592   -4.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3269   -0.3291   -4.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5162   -0.2225   -5.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8870    0.4630   -2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2339    2.1427   -2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9254    5.0934   -4.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1425    3.8885   -5.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5987    5.8171   -5.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8577    5.9839   -3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3469    3.6113   -6.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8195    5.4319   -6.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7238    2.2614   -4.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4705    3.6459   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4749    0.3364   -2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0083    0.3398   -4.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7748   -3.8399    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9610   -4.9850    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3102   -6.6847    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2967   -6.2066   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5223   -4.5950    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3560   -5.5878    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1902   -3.0017    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2479   -3.2772    4.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0655   -3.5983    2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1064   -5.6437    3.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 27 25  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 59 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 47 48  1  0
 48 50  1  0
 48 49  2  0
 43 68  1  0
 68 69  1  6
 68 70  1  0
 68 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  1
 74 76  1  0
 76 77  1  6
 76 78  1  0
 78 79  1  0
 79 80  1  0
 23  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
108110  1  0
110111  1  0
110112  1  0
112113  1  0
103 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 88 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 95 97  1  0
 97 98  1  0
 97 99  1  0
 99100  1  0
 90101  1  0
101102  1  0
 83 81  1  0
 81 82  1  0
  9 17  1  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 13  1  0
 13 14  1  0
 13 11  1  0
  6  7  1  0
 81  4  1  0
 34 27  1  0
 76 35  1  0
112105  1  0
101 85  1  0
 79 27  1  0
 99 92  1  0
 74 38  1  0
 71 39  1  0
 55 45  1  0
 66 57  1  0
 12123  1  0
 12124  1  0
 12125  1  0
 11122  1  1
  9121  1  6
  7120  1  1
 19132  1  6
 20133  1  0
 21134  1  0
 21135  1  0
 23136  1  1
 28137  1  0
 28138  1  0
 29139  1  0
 29140  1  0
 31141  1  0
 31142  1  0
 31143  1  0
 32144  1  0
 32145  1  0
 32146  1  0
 33147  1  0
 33148  1  0
 34149  1  6
 36150  1  0
 37151  1  0
 37152  1  0
 38153  1  6
 40154  1  0
 40155  1  0
 40156  1  0
 41157  1  0
 41158  1  0
 42159  1  0
 42160  1  0
 43161  1  1
 45162  1  1
 47163  1  1
 51165  1  1
 52166  1  0
 53167  1  6
 54168  1  0
 55169  1  6
 57170  1  6
 59171  1  6
 60172  1  0
 60173  1  0
 61174  1  0
 62175  1  1
 63176  1  0
 64177  1  6
 65178  1  0
 66179  1  1
 67180  1  0
 50164  1  0
 69181  1  0
 69182  1  0
 69183  1  0
 70184  1  0
 70185  1  0
 70186  1  0
 71187  1  1
 72188  1  0
 72189  1  0
 73190  1  0
 73191  1  0
 75192  1  0
 75193  1  0
 75194  1  0
 77195  1  0
 77196  1  0
 77197  1  0
 78198  1  0
 78199  1  0
 79200  1  1
 80201  1  0
  6119  1  6
  4118  1  6
  2117  1  1
  1114  1  0
  1115  1  0
  1116  1  0
103222  1  6
105223  1  1
107224  1  0
107225  1  0
108226  1  6
109227  1  0
110228  1  6
111229  1  0
112230  1  1
113231  1  0
 83204  1  6
 85205  1  6
 87206  1  0
 87207  1  0
 88208  1  6
 89209  1  0
 90210  1  1
 92211  1  1
 94212  1  0
 94213  1  0
 95214  1  6
 96215  1  0
 97216  1  6
 98217  1  0
 99218  1  6
100219  1  0
101220  1  1
102221  1  0
 81202  1  6
 82203  1  0
 17130  1  1
 18131  1  0
 15128  1  6
 16129  1  0
 13126  1  6
 14127  1  0
M  END


  Mrv1652304292200172D          

113125  0  0  1  0            999 V2000
    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
    5.2520    1.1270    0.0000 C   0  0  1  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
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    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
    3.6020    1.1270    0.0000 C   0  0  2  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  1  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
    2.3645    1.8414    0.0000 C   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
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  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
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  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
   -2.1730   -0.3020    0.0000 C   0  0  1  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
   -2.1730   -1.7309    0.0000 C   0  0  1  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   -1.0164    0.0000 O   0  0  0  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
   -0.1105   -2.4454    0.0000 O   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
   -2.5855   -2.4454    0.0000 O   0  0  0  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
   -2.5855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6480    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230    1.1270    0.0000 C   0  0  1  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
   -5.0605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 C   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
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   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
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    2.6619    0.0000 O   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  1  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
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  1  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
    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
    8.9645    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6145    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6145   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6770   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8520   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    3.2704    0.0000 C   0  0  0  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
    9.3770    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6145    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9556    3.6493    0.0000 O   0  0  0  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
  2  1  1  6  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  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 15 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
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  1  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  6  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 31 37  1  1  0  0  0
 30 38  1  6  0  0  0
 29 39  1  1  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  1  0  0  0
 44 47  1  1  0  0  0
 43 48  1  1  0  0  0
 42 49  1  6  0  0  0
 49 50  1  0  0  0  0
 20 51  1  6  0  0  0
 16 52  1  6  0  0  0
 11 53  1  1  0  0  0
  9 54  1  1  0  0  0
  3 55  1  1  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 58 57  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 58 63  1  0  0  0  0
 63 64  1  6  0  0  0
 65 64  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 65 70  1  0  0  0  0
 70 71  1  6  0  0  0
 69 72  1  1  0  0  0
 73 72  1  6  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 73 78  1  0  0  0  0
 76 79  1  1  0  0  0
 75 80  1  1  0  0  0
 81 80  1  1  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 81 86  1  0  0  0  0
 86 87  1  6  0  0  0
 85 88  1  6  0  0  0
 84 89  1  6  0  0  0
 74 90  1  1  0  0  0
 68 91  1  1  0  0  0
 92 91  1  1  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 92 97  1  0  0  0  0
 97 98  1  6  0  0  0
 96 99  1  6  0  0  0
 95100  1  6  0  0  0
 67101  1  1  0  0  0
 62102  1  6  0  0  0
103102  1  1  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
103108  1  0  0  0  0
107109  1  6  0  0  0
106110  1  1  0  0  0
105111  1  1  0  0  0
104112  1  6  0  0  0
 61113  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0077131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](O[C@H]2[C@@H](O)CO[C@H](OC(=O)[C@@]34CCC(C)(C)C[C@@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@@H](O[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@H]3OC[C@H](O)[C@H](O[C@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C74H118O39/c1-25-38(81)42(85)48(91)63(102-25)108-54-32(79)24-101-66(58(54)112-65-51(94)55(52(26(2)103-65)106-60-46(89)39(82)29(76)21-98-60)109-62-50(93)53(31(78)23-100-62)107-61-47(90)40(83)30(77)22-99-61)113-68(97)74-17-16-69(3,4)18-28(74)27-10-11-35-71(7)14-13-37(70(5,6)34(71)12-15-72(35,8)73(27,9)19-36(74)80)105-67-57(45(88)44(87)56(110-67)59(95)96)111-64-49(92)43(86)41(84)33(20-75)104-64/h10,25-26,28-58,60-67,75-94H,11-24H2,1-9H3,(H,95,96)/t25-,26+,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+,54+,55+,56+,57-,58+,60+,61-,62-,63-,64+,65+,66-,67+,71+,72-,73-,74+/m1/s1

> <INCHI_KEY>
NHGJYOWWPQOPEY-UFPBTEIQSA-N

> <FORMULA>
C74H118O39

> <MOLECULAR_WEIGHT>
1631.719

> <EXACT_MASS>
1630.72502398

> <JCHEM_ACCEPTOR_COUNT>
38

> <JCHEM_ATOM_COUNT>
231

> <JCHEM_AVERAGE_POLARIZABILITY>
163.37629624103818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(3R,4aS,6aR,6bS,8R,8aS,12aR,14aR,14bR)-8a-({[(2R,3S,4S,5S)-3-{[(2S,3S,4S,5R,6S)-4-{[(2R,3S,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-4.364461007333334

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.590566914392008

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.413582650976808

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9470618483876807

> <JCHEM_POLAR_SURFACE_AREA>
606.6500000000003

> <JCHEM_REFRACTIVITY>
367.3942999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(3R,4aS,6aR,6bS,8R,8aS,12aR,14aR,14bR)-8a-({[(2R,3S,4S,5S)-3-{[(2S,3S,4S,5R,6S)-4-{[(2R,3S,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <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       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.136  -0.564   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.366   3.437   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -9.446   3.437   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.446  -1.897   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.986  -1.897   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.735   4.969   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      15.194   3.437   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      17.504   4.771   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      19.814   3.437   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.504   2.104   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      19.814   0.770   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      19.044  -0.564   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      19.814  -1.897   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      19.044  -3.231   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      17.504  -3.231   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      17.504  -0.564   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      19.814  -4.565   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      22.124  -3.231   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      23.664  -3.231   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      24.434  -4.565   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      23.664  -5.898   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      22.124  -5.898   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      21.354  -7.232   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      24.434  -7.232   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      25.974  -4.565   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      22.124   2.104   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      21.354   0.770   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      22.124  -0.564   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      23.664  -0.564   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      24.434   0.770   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      23.664   2.104   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      24.434   3.437   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      25.974   0.770   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      24.434  -1.897   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      19.814   6.105   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      17.504   7.438   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      19.044   7.438   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      19.814   8.772   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      19.044  10.106   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      16.734   8.772   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      16.734  11.439   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      19.814  11.439   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      21.354   8.772   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      20.451   6.812   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4    9   55                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10   54                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16   53                                             
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17   52                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   51                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   39                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31                                                            
CONECT   38   30                                                            
CONECT   39   29   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   40   46                                                  
CONECT   46   45                                                            
CONECT   47   44                                                            
CONECT   48   43                                                            
CONECT   49   42   50                                                       
CONECT   50   49                                                            
CONECT   51   20                                                            
CONECT   52   16                                                            
CONECT   53   11                                                            
CONECT   54    9                                                            
CONECT   55    3   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62  113                                                  
CONECT   62   61   63  102                                                  
CONECT   63   62   58   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68  101                                                  
CONECT   68   67   69   91                                                  
CONECT   69   68   70   72                                                  
CONECT   70   69   65   71                                                  
CONECT   71   70                                                            
CONECT   72   69   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75   90                                                  
CONECT   75   74   76   80                                                  
CONECT   76   75   77   79                                                  
CONECT   77   76   78                                                       
CONECT   78   77   73                                                       
CONECT   79   76                                                            
CONECT   80   75   81                                                       
CONECT   81   80   82   86                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85   89                                                  
CONECT   85   84   86   88                                                  
CONECT   86   85   81   87                                                  
CONECT   87   86                                                            
CONECT   88   85                                                            
CONECT   89   84                                                            
CONECT   90   74                                                            
CONECT   91   68   92                                                       
CONECT   92   91   93   97                                                  
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96  100                                                  
CONECT   96   95   97   99                                                  
CONECT   97   96   92   98                                                  
CONECT   98   97                                                            
CONECT   99   96                                                            
CONECT  100   95                                                            
CONECT  101   67                                                            
CONECT  102   62  103                                                       
CONECT  103  102  104  108                                                  
CONECT  104  103  105  112                                                  
CONECT  105  104  106  111                                                  
CONECT  106  105  107  110                                                  
CONECT  107  106  108  109                                                  
CONECT  108  107  103                                                       
CONECT  109  107                                                            
CONECT  110  106                                                            
CONECT  111  105                                                            
CONECT  112  104                                                            
CONECT  113   61                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  250    0
END

View in JSmol

Synonyms

Value

Source

(2S,3S,4S,5R,6S)-6-{[(3R,4as,6ar,6BS,8R,8as,12ar,14ar,14BR)-8a-({[(2R,3S,4S,5S)-3-{[(2S,3S,4S,5R,6S)-4-{[(2R,3S,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

Generator

Chemical Formula

C₇₄H₁₁₈O₃₉

Average Mass

1631.7190 Da

Monoisotopic Mass

1630.72502 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](O[C@H]2[C@@H](O)CO[C@H](OC(=O)[C@@]34CCC(C)(C)C[C@@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@@H](O[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@H]3OC[C@H](O)[C@H](O[C@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C74H118O39/c1-25-38(81)42(85)48(91)63(102-25)108-54-32(79)24-101-66(58(54)112-65-51(94)55(52(26(2)103-65)106-60-46(89)39(82)29(76)21-98-60)109-62-50(93)53(31(78)23-100-62)107-61-47(90)40(83)30(77)22-99-61)113-68(97)74-17-16-69(3,4)18-28(74)27-10-11-35-71(7)14-13-37(70(5,6)34(71)12-15-72(35,8)73(27,9)19-36(74)80)105-67-57(45(88)44(87)56(110-67)59(95)96)111-64-49(92)43(86)41(84)33(20-75)104-64/h10,25-26,28-58,60-67,75-94H,11-24H2,1-9H3,(H,95,96)/t25-,26+,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+,54+,55+,56+,57-,58+,60+,61-,62-,63-,64+,65+,66-,67+,71+,72-,73-,74+/m1/s1

InChI Key

NHGJYOWWPQOPEY-UFPBTEIQSA-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
Aster scaber	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-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Hydroxy acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
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	0.2	ALOGPS
logP	-4.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	38	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	606.65 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	367.39 m³·mol⁻¹	ChemAxon
Polarizability	163.38 Å³	ChemAxon
Number of Rings	13	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

163105193

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Scaberoside Hi (NP0077131)

MOL for NP0077131 (Scaberoside Hi)

3D MOL for NP0077131 (Scaberoside Hi)

3D SDF for NP0077131 (Scaberoside Hi)

3D-SDF for NP0077131 (Scaberoside Hi)

PDB for NP0077131 (Scaberoside Hi)

3D PDB for NP0077131 (Scaberoside Hi)

SMILES for NP0077131 (Scaberoside Hi)

INCHI for NP0077131 (Scaberoside Hi)

Structure for NP0077131 (Scaberoside Hi)

3D Structure for NP0077131 (Scaberoside Hi)