NP-MRD: Showing NP-Card for (-)-Pursaethoside D (NP0078682)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 23:42:20 UTC

Updated at

2022-04-28 23:42:20 UTC

NP-MRD ID

NP0078682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Pursaethoside D

Description

N-[(2R,3R,4R,5S,6R)-2-{[(3S,4aR,6aR,6bS,7R,8S,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-{[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-7,8-dihydroxy-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}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]ethanimidic 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. (-)-Pursaethoside D is found in Entada pursaetha and Entada rheedei. Based on a literature review very few articles have been published on N-[(2R,3R,4R,5S,6R)-2-{[(3S,4aR,6aR,6bS,7R,8S,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-{[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-7,8-dihydroxy-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}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201422D          

 96106  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  2  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  2  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
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270   -4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -3.8743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -5.3033    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
    9.7895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6770   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    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
    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  2  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  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
    2.3645    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  2  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
    1.5395    0.4125    0.0000 C   0  0  1  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  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
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7914    4.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    4.8781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9475    4.0711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4995    3.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    5.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    4.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    4.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0705    4.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    5.1118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0705    5.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8155    6.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    5.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    5.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198    5.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   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
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  5  7  1  1  0  0  0
  8  7  1  6  0  0  0
  8  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
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  6  0  0  0
 19 18  1  6  0  0  0
 19 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  1  0  0  0
 23 26  1  6  0  0  0
 22 27  1  1  0  0  0
 11 28  1  1  0  0  0
 10 29  1  6  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  6  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  3 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 48  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 55 58  1  0  0  0  0
 55 59  1  0  0  0  0
 52 60  1  1  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 63 62  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 63 68  1  0  0  0  0
 68 69  1  1  0  0  0
 70 69  1  6  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 70 74  1  0  0  0  0
 74 75  1  1  0  0  0
 73 76  1  1  0  0  0
 73 77  1  6  0  0  0
 77 78  1  0  0  0  0
 67 79  1  6  0  0  0
 66 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
 81 85  1  0  0  0  0
 85 86  1  1  0  0  0
 84 87  1  1  0  0  0
 84 88  1  6  0  0  0
 88 89  1  0  0  0  0
 65 90  1  6  0  0  0
 90 91  1  0  0  0  0
 51 92  1  6  0  0  0
 50 93  1  6  0  0  0
 49 94  1  6  0  0  0
 44 95  1  1  0  0  0
  2 96  1  1  0  0  0
M  END

     RDKit          3D

199209  0  0  0  0  0  0  0  0999 V2000
   -7.2736   -3.4833   -2.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6662   -2.6784   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1469   -3.3234   -0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366   -1.2519   -1.7363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9390   -0.5411   -0.5641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7443    0.0071    0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8643   -1.0204    0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181   -0.6641    0.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8725   -0.8744    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -0.4281    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -1.1973    0.6965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4605   -2.5833    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -1.1129   -0.6110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4561   -1.8037   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925   -1.0013   -1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -0.6188   -0.5964 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6094   -1.6689   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -0.4274    0.5986 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5228   -0.5166    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.2752    1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    0.8231    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    1.5920    0.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1067    3.0675    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    3.6802    1.1909 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2469    5.1513    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    2.9934    2.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258    3.4263    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    2.8330   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.4588   -0.8483 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3567    0.5511   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -0.5333   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338    0.7690    0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573   -0.1973    0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5177   -0.7922    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2092   -2.0129    1.2844 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0564   -2.8100    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334   -4.0438    2.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6247   -1.7656    0.9679 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1921   -2.9337    0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2801   -3.4020    1.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2252   -4.7676    1.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4747   -5.2514    1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4266   -4.3428    0.8541 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1126   -5.0563   -0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4199   -3.8025    1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0914   -4.9025    2.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5624   -3.2567    0.2540 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2577   -3.4478   -1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -0.5923    0.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0477    0.0672    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835    0.4220   -0.0043 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8269    1.1283   -1.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1379    2.4631   -1.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1599    3.2474   -1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6909    4.5229   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786    4.2780   -2.1587 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9130    5.2237   -1.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1633    4.3171   -3.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4855    4.0527   -4.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4332    2.8525   -1.7265 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4834    2.9572   -0.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    0.9884   -2.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7242    1.9334   -3.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    0.8006   -2.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3186    1.6992   -2.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    0.7020   -0.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3316    1.9019   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -1.4360   -0.6620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2532   -0.9473   -2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -2.9155   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2868    0.3625    1.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0149    1.5435    1.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0460    1.6333    2.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9443    0.5815    2.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8688    0.7542    3.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7861   -0.3556    4.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6679   -0.1976    5.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1095   -0.3865    4.8312 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5001   -1.6734    5.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1020   -0.2869    3.2952 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5874   -1.4938    2.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2500    0.8876    2.8743 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8741    2.0523    3.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5192    1.8081   -0.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6897    2.7095   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8358    0.6183   -0.9108 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1871    0.2854   -0.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8310    0.3569   -2.0750 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8205    1.3554   -1.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5374    1.5345   -3.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5098    0.3503   -3.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.3011    0.4363   -4.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6793   -0.8853   -3.2596 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.4143   -2.0656   -3.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5499   -0.9474   -2.2756 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6880   -1.9614   -2.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995   -2.8025   -3.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5582   -4.2608   -2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1880   -3.9827   -3.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1584   -0.7570   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4363   -1.2259    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3022    0.9273   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541    0.3974    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4306   -0.1707    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -1.8747    2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    0.6329    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -0.5937    2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -2.9797    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -2.4830    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -3.3092    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593   -0.0136   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -1.8744   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -2.8458   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -1.6759   -2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -0.0715   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -2.4213    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   -1.2435   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.2458   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    0.6580    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    0.0010    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -1.5292    2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.4120    2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    1.2418    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    3.0282    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    3.5823   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    5.3015    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    5.7985    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    5.4118    2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846    2.6415    3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    3.7398    3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    2.2002    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    4.4795   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406    2.9827    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617    2.6921   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    3.5521   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -1.0619   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444   -2.5342    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5182   -2.2352    3.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754   -2.9325    2.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3499   -4.6370    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002   -1.5882    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5221   -2.8436    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6329   -5.3038    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5567   -6.3133    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8103   -4.5266   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1703   -3.1468    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8556   -3.3303    2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9935   -4.6686    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0371   -2.2894    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8047   -4.1787   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -0.8935   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0522    0.1101    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9710    1.1700    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2878    2.7629    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    4.9269   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0549    5.1283   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0593    4.9759   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5339    3.4784   -4.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8536    5.2907   -4.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.9316   -4.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6519    2.2001   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1718    2.2924   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461    0.0567   -2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    1.5149   -3.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -0.1773   -2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    2.4679   -3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    1.7071   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    2.3769    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835    2.7157   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902   -1.7560   -2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -0.1529   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   -0.5486   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -3.2073   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -3.5549   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -3.0914    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2652    2.3606    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5811    1.7230    3.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6743    2.5652    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6154    1.6984    3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5052    0.8082    5.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4494   -0.9696    6.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7487    0.4028    5.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2884   -1.9762    4.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1475   -0.1930    2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4923   -1.4387    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2898    0.9215    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7832    2.7537    2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4915    2.3751    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4209    3.4523   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6251    0.8684   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1840    0.6480   -2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1401    2.4469   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9207    1.5030   -4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1654    0.3188   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6715   -0.4365   -4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2192   -0.9608   -4.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3660   -1.8013   -3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9263   -1.2944   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9984   -1.6322   -3.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  6
 29 30  1  1
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  0
 43 47  1  0
 47 48  1  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  1
 56 58  1  0
 58 59  1  0
 56 60  1  0
 60 61  1  0
 13 68  1  0
 68 69  1  6
 68 70  1  0
  6 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 80 82  1  0
 82 83  1  0
 72 84  1  0
 84 85  1  0
 84 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 91 93  1  0
 93 94  1  0
 93 95  1  0
 95 96  1  0
 86  5  1  0
 95 88  1  0
 68  8  1  0
 82 75  1  0
 18 11  1  0
 66 21  1  0
 51 33  1  0
 60 53  1  0
 66 16  1  0
 47 40  1  0
 29 22  1  0
  1 97  1  0
  1 98  1  0
  1 99  1  0
  4100  1  0
  5101  1  1
  6102  1  6
  8103  1  6
  9104  1  0
  9105  1  0
 10106  1  0
 10107  1  0
 12108  1  0
 12109  1  0
 12110  1  0
 13111  1  6
 14112  1  0
 14113  1  0
 15114  1  0
 15115  1  0
 17116  1  0
 17117  1  0
 17118  1  0
 18119  1  6
 19120  1  0
 19121  1  0
 20122  1  0
 22123  1  1
 23124  1  0
 23125  1  0
 25126  1  0
 25127  1  0
 25128  1  0
 26129  1  0
 26130  1  0
 26131  1  0
 27132  1  0
 27133  1  0
 28134  1  0
 28135  1  0
 62163  1  6
 63164  1  0
 64165  1  6
 65166  1  0
 67167  1  0
 67168  1  0
 67169  1  0
 33136  1  6
 35137  1  6
 36138  1  0
 36139  1  0
 37140  1  0
 38141  1  1
 40142  1  1
 42143  1  0
 42144  1  0
 44145  1  0
 45146  1  0
 45147  1  0
 46148  1  0
 47149  1  6
 48150  1  0
 49151  1  6
 50152  1  0
 51153  1  1
 53154  1  1
 55155  1  0
 55156  1  0
 57157  1  0
 58158  1  0
 58159  1  0
 59160  1  0
 60161  1  6
 61162  1  0
 69170  1  0
 69171  1  0
 69172  1  0
 70173  1  0
 70174  1  0
 70175  1  0
 72176  1  1
 73177  1  0
 73178  1  0
 75179  1  1
 77180  1  0
 77181  1  0
 78182  1  1
 79183  1  0
 80184  1  6
 81185  1  0
 82186  1  6
 83187  1  0
 84188  1  1
 85189  1  0
 86190  1  6
 88191  1  6
 90192  1  0
 90193  1  0
 91194  1  1
 92195  1  0
 93196  1  6
 94197  1  0
 95198  1  1
 96199  1  0
M  END


  Mrv1652304292201422D          

 96106  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  2  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  2  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
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270   -4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -3.8743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -5.3033    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
    9.7895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6770   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    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
    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  2  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  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
    2.3645    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  2  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
    1.5395    0.4125    0.0000 C   0  0  1  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  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
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7914    4.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    4.8781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9475    4.0711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4995    3.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    5.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    4.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    4.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0705    4.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    5.1118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0705    5.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8155    6.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    5.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    5.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198    5.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   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
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  5  7  1  1  0  0  0
  8  7  1  6  0  0  0
  8  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
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  6  0  0  0
 19 18  1  6  0  0  0
 19 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  1  0  0  0
 23 26  1  6  0  0  0
 22 27  1  1  0  0  0
 11 28  1  1  0  0  0
 10 29  1  6  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  6  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  3 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 48  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 55 58  1  0  0  0  0
 55 59  1  0  0  0  0
 52 60  1  1  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 63 62  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 63 68  1  0  0  0  0
 68 69  1  1  0  0  0
 70 69  1  6  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 70 74  1  0  0  0  0
 74 75  1  1  0  0  0
 73 76  1  1  0  0  0
 73 77  1  6  0  0  0
 77 78  1  0  0  0  0
 67 79  1  6  0  0  0
 66 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
 81 85  1  0  0  0  0
 85 86  1  1  0  0  0
 84 87  1  1  0  0  0
 84 88  1  6  0  0  0
 88 89  1  0  0  0  0
 65 90  1  6  0  0  0
 90 91  1  0  0  0  0
 51 92  1  6  0  0  0
 50 93  1  6  0  0  0
 49 94  1  6  0  0  0
 44 95  1  1  0  0  0
  2 96  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0078682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5([C@H](O)[C@H](O)[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4OC[C@](O)(CO)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C64H103NO31/c1-26(69)65-36-44(94-52-41(76)38(73)30(71)20-86-52)39(74)32(21-87-51-40(75)37(72)29(70)19-85-51)91-50(36)92-35-12-13-59(6)33(58(35,4)5)11-14-60(7)34(59)10-9-27-28-17-57(2,3)15-16-64(28,47(79)46(78)61(27,60)8)56(82)96-53-45(95-55-49(81)63(84,23-68)25-89-55)42(77)43(31(18-66)90-53)93-54-48(80)62(83,22-67)24-88-54/h9,28-55,66-68,70-81,83-84H,10-25H2,1-8H3,(H,65,69)/t28-,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-,59-,60+,61-,62+,63+,64+/m0/s1

> <INCHI_KEY>
LYLWZPIVCDQKOU-ZIBZWYIQSA-N

> <FORMULA>
C64H103NO31

> <MOLECULAR_WEIGHT>
1382.504

> <EXACT_MASS>
1381.651405541

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
199

> <JCHEM_AVERAGE_POLARIZABILITY>
143.199020478005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-5-{[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5S,6R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydroxy-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>
-0.09

> <JCHEM_LOGP>
-4.715912240666668

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.811351585953902

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.391360226113738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6927754845313823

> <JCHEM_POLAR_SURFACE_AREA>
500.8400000000002

> <JCHEM_REFRACTIVITY>
318.53529999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-5-{[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5S,6R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydroxy-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       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  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      12.114  -1.897   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      11.344  -3.231   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.804  -3.231   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.964  -5.898   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.964  -8.566   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.424  -8.566   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.114  -7.232   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.654  -9.899   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.734  -9.899   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.274  -1.897   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.044  -3.231   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      20.584  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.894  -1.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.664  -3.231   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.894  -4.565   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.354  -4.565   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      25.204  -3.231   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      23.664  -0.564   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      20.584  -0.564   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.516   4.771   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       1.334   6.105   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       2.104   7.438   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       1.477   8.845   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.622   9.876   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       3.955   9.106   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       3.635   7.599   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       4.666   6.455   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       4.874  10.342   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       5.489   8.961   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       6.130   7.561   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -0.206   8.772   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -4.826   8.772   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -5.732   7.526   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -7.196   8.002   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -7.196   9.542   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -5.732  10.018   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -5.256  11.483   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -8.726   9.719   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -7.837  10.942   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -9.370  11.087   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      -5.596   4.771   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       3.035   4.969   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   45   96                                             
CONECT    3    2    4   42                                                  
CONECT    4    3    5   40   41                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   22                                                            
CONECT   28   11                                                            
CONECT   29   10   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
CONECT   38   33                                                            
CONECT   39   32                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    3   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49   95                                             
CONECT   45   44    2   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   44   50   94                                             
CONECT   50   49   51   93                                                  
CONECT   51   50   52   92                                                  
CONECT   52   51   53   57   60                                             
CONECT   53   52   48   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   58   59                                             
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
CONECT   58   55                                                            
CONECT   59   55                                                            
CONECT   60   52   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   90                                                  
CONECT   66   65   67   80                                                  
CONECT   67   66   68   79                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   74                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   76   77                                             
CONECT   74   73   70   75                                                  
CONECT   75   74                                                            
CONECT   76   73                                                            
CONECT   77   73   78                                                       
CONECT   78   77                                                            
CONECT   79   67                                                            
CONECT   80   66   81                                                       
CONECT   81   80   82   85                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85   87   88                                             
CONECT   85   84   81   86                                                  
CONECT   86   85                                                            
CONECT   87   84                                                            
CONECT   88   84   89                                                       
CONECT   89   88                                                            
CONECT   90   65   91                                                       
CONECT   91   90                                                            
CONECT   92   51                                                            
CONECT   93   50                                                            
CONECT   94   49                                                            
CONECT   95   44                                                            
CONECT   96    2                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  212    0
END

View in JSmol

Synonyms

Value

Source

N-[(2R,3R,4R,5S,6R)-2-{[(3S,4ar,6ar,6BS,7R,8S,8ar,12as,14ar,14BR)-8a-({[(2S,3R,4S,5S,6R)-5-{[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-7,8-dihydroxy-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}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]ethanimidate

Generator

Chemical Formula

C₆₄H₁₀₃NO₃₁

Average Mass

1382.5040 Da

Monoisotopic Mass

1381.65141 Da

IUPAC Name

(2S,3R,4S,5S,6R)-5-{[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5S,6R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydroxy-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)-5-{[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5S,6R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydroxy-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

CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5([C@H](O)[C@H](O)[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4OC[C@](O)(CO)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C64H103NO31/c1-26(69)65-36-44(94-52-41(76)38(73)30(71)20-86-52)39(74)32(21-87-51-40(75)37(72)29(70)19-85-51)91-50(36)92-35-12-13-59(6)33(58(35,4)5)11-14-60(7)34(59)10-9-27-28-17-57(2,3)15-16-64(28,47(79)46(78)61(27,60)8)56(82)96-53-45(95-55-49(81)63(84,23-68)25-89-55)42(77)43(31(18-66)90-53)93-54-48(80)62(83,22-67)24-88-54/h9,28-55,66-68,70-81,83-84H,10-25H2,1-8H3,(H,65,69)/t28-,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-,59-,60+,61-,62+,63+,64+/m0/s1

InChI Key

LYLWZPIVCDQKOU-ZIBZWYIQSA-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
Entada pursaetha	Plant	KNApSAcK
Entada rheedei	LOTUS Database	35616633

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
N-acyl-alpha-hexosamine
Fatty acyl glycoside
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Fatty acyl
Oxane
Hydroxy acid
Acetamide
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen 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	-0.09	ALOGPS
logP	-4.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	500.84 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	318.54 m³·mol⁻¹	ChemAxon
Polarizability	143.2 Å³	ChemAxon
Number of Rings	11	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

163104989

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Pursaethoside D (NP0078682)

MOL for NP0078682 ((-)-Pursaethoside D)

3D MOL for NP0078682 ((-)-Pursaethoside D)

3D SDF for NP0078682 ((-)-Pursaethoside D)

3D-SDF for NP0078682 ((-)-Pursaethoside D)

PDB for NP0078682 ((-)-Pursaethoside D)

3D PDB for NP0078682 ((-)-Pursaethoside D)

SMILES for NP0078682 ((-)-Pursaethoside D)

INCHI for NP0078682 ((-)-Pursaethoside D)

Structure for NP0078682 ((-)-Pursaethoside D)

3D Structure for NP0078682 ((-)-Pursaethoside D)