NP-MRD: Showing NP-Card for Rubicunoside A (NP0077077)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 22:14:43 UTC

Updated at

2022-04-28 22:14:43 UTC

NP-MRD ID

NP0077077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rubicunoside A

Description

(2R,3R,4R,5S,6R)-6-{[(3R,4S,4aR,6aR,6bS,8R,8aS,12aR,14aS,14bS)-8a-({[(2R,3S,4R,5S,6R)-4-(acetyloxy)-3-{[(2S,3S,4S,5R,6S)-3-(acetyloxy)-4,5,6-trihydroxyoxan-2-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-5-{[(1S,2S,3R,4S)-2,4-dihydroxy-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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-hydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-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. Rubicunoside A is found in Silene rubicunda. Based on a literature review very few articles have been published on (2R,3R,4R,5S,6R)-6-{[(3R,4S,4aR,6aR,6bS,8R,8aS,12aR,14aS,14bS)-8a-({[(2R,3S,4R,5S,6R)-4-(acetyloxy)-3-{[(2S,3S,4S,5R,6S)-3-(acetyloxy)-4,5,6-trihydroxyoxan-2-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-5-{[(1S,2S,3R,4S)-2,4-dihydroxy-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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-hydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200142D          

121133  0  0  1  0            999 V2000
    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  2  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  1  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  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  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  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  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  2  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   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
    1.1270    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
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -1.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.7309    0.0000 C   0  0  1  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
   -0.5230   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -2.4454    0.0000 C   0  0  2  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
   -1.7605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2355   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9980   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    0.4125    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
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   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
   -2.9980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.3033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230   -6.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -6.0177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605   -5.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -7.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.8756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230   -8.8756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -8.1612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -9.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230  -10.3046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480  -10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480  -11.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230  -11.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105  -11.0190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145  -11.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105  -12.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605  -12.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -9.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    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
    6.8342   -1.5138    0.0000 O   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
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 O   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
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270    2.5559    0.0000 C   0  0  1  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
   12.2645    3.2704    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
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  1  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
   10.2882    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7806    1.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 O   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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  1  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 17 19  1  1  0  0  0
 16 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
 15 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  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
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 39 43  1  6  0  0  0
 38 44  1  6  0  0  0
 37 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 33 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 32 53  1  6  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  6  0  0  0
 58 61  1  1  0  0  0
 57 62  1  6  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  6  0  0  0
 67 70  1  6  0  0  0
 71 70  1  6  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 71 76  1  0  0  0  0
 76 77  1  6  0  0  0
 75 78  1  6  0  0  0
 74 79  1  6  0  0  0
 66 80  1  1  0  0  0
 56 81  1  6  0  0  0
 31 82  1  6  0  0  0
 11 83  1  1  0  0  0
  8 84  1  6  0  0  0
  5 85  1  1  0  0  0
  3 86  1  1  0  0  0
 86 87  2  0  0  0  0
  3 88  1  6  0  0  0
  2 89  1  1  0  0  0
 90 89  1  6  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 90 95  1  0  0  0  0
 94 96  1  1  0  0  0
 96 97  2  0  0  0  0
 96 98  1  0  0  0  0
 93 99  1  6  0  0  0
 92100  1  1  0  0  0
101100  1  1  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
101106  1  0  0  0  0
106107  1  1  0  0  0
105108  1  1  0  0  0
104109  1  1  0  0  0
 91110  1  6  0  0  0
111110  1  1  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
114115  1  0  0  0  0
115116  1  0  0  0  0
111116  1  0  0  0  0
116117  1  1  0  0  0
115118  1  1  0  0  0
114119  1  6  0  0  0
113120  1  1  0  0  0
120121  1  0  0  0  0
M  END

     RDKit          3D

243255  0  0  0  0  0  0  0  0999 V2000
    4.6516   -6.8882    4.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -5.6473    4.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586   -4.5335    4.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550   -5.6420    2.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -4.5340    1.9567 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7460   -4.3774    0.7540 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2159   -3.3337    0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -2.2248   -0.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9665   -1.9072   -1.4811 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9593   -0.8821   -1.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -1.0903   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   -2.2291   -2.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -0.1038   -1.9282 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1170    1.1064   -2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.7296   -4.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    0.1098   -4.8155 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5952   -1.2321   -5.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    0.9871   -6.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.1413   -3.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158   -0.6527   -2.6008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7836   -0.8795   -1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068   -1.7653   -2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -2.0191   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134   -0.7776   -0.6949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5191   -1.0290    0.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4128   -2.5206    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9498   -1.0169   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4884    0.3608   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8321    0.7720    1.0841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0607    0.1892    1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0619    1.1254    1.6716 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1170    1.1910    3.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0444    2.0293    3.5911 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9096    3.4565    3.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0410    4.0331    2.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8981    4.2943    3.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3907    1.4420    3.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.4061    0.1545    3.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5465    1.4538    1.7751 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8545    2.7567    1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1596    2.8178    0.9274 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.9707    3.6386    1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8484    4.9573    1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6954    5.1455    0.0626 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.1912    6.1977   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5765    3.9024   -0.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.7254    4.2309   -2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2264    3.2176   -0.5298 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1908    4.0803   -0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3396    0.9156    1.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5457   -0.3791    0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8588   -0.4912   -0.7552 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2201   -0.7006   -0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6546   -1.9839   -0.6235 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0527   -2.6209    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4221   -1.8857    1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2999   -2.7309   -1.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.9233   -2.1386   -2.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8148   -2.7108   -2.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2285   -3.7998   -1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1270   -1.4603   -1.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9159   -1.8862   -1.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8164    0.3328    2.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4984    1.6593    2.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4629   -0.4722    3.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4501   -1.6690    3.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317   -0.2324    1.6046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4242    0.7601    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    1.3182    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    0.3107   -0.5437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5239    1.1290   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -0.1996   -0.4461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8325   -1.1455    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    0.8934   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.4127   -0.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7740   -0.5089    0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218   -1.4126   -2.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222   -0.6911   -1.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1189   -1.5841   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569   -0.0174   -0.4626 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7135    0.6048   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002    1.9771    0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4884    2.5369   -0.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    2.3189   -0.6918 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3481    1.0648   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3588    2.3998    0.7100 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4775    1.5781    0.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562    2.2732    1.0745 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1489    1.7014    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4863    2.1908    2.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0567    3.1315    1.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4589    4.3971    1.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0454    2.5903    0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1290    1.7358    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0595    2.2068   -0.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2942    2.4718   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3686    2.2294   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5348    0.7743   -1.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2899    0.0637   -0.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1634    0.1438   -1.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7255   -0.4876   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2055    1.2678   -1.8656 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9774    0.7066   -2.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7216    1.9599    0.0256 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9082    0.5660    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3599    1.8885    1.7275 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6960    2.2431    3.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735    2.4786    1.4114 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1173    2.1560    2.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -0.9693    0.5462 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9833   -0.3145    1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -0.1992    2.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    0.4646    3.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -0.6832    3.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -5.5856    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -6.2593    0.0263 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9553   -7.3831    0.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1330   -5.3903    0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2569   -6.2282    0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210   -4.6746    1.4786 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8318   -5.3842    2.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -7.1845    5.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -6.7918    5.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -7.6975    4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -3.6246    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -4.2360    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -2.4414    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -2.8259   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    1.3645   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    1.9669   -2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    0.0695   -4.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    1.6626   -4.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -1.4860   -5.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -2.0763   -4.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -1.2423   -6.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    0.9498   -6.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    2.0296   -5.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    0.7642   -6.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    1.2022   -3.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -0.2559   -4.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -1.6764   -3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -2.2923   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -2.7797   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415   -2.5557   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -0.4239   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981   -2.7529    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777   -3.1565   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4071   -2.8641    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8959   -1.5259   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6255   -1.6077    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3880    0.3513   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7949    1.0790   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9674    1.8830    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5638    2.1233    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9528    1.9348    4.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4373    4.8161    3.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2208    2.0377    3.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6142   -0.3595    3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4429    0.8433    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6556    1.7996    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7773    5.1624    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2318    5.6016    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7523    5.2763    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2365    6.3474   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3577    3.1783   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6887    4.1106   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1838    2.3573   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3503    3.6819   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3793    1.5411    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8093    0.5760   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7728   -2.0440   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9571   -2.6685    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4770   -3.6449    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3307   -2.4354    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6078   -3.8065   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8996   -2.0857   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5082   -2.8892   -3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7973   -4.4371   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7501   -0.9645   -2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5711   -2.7004   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8669    1.5029    3.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4992    1.9925    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2871    2.4844    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9466   -0.0005    4.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710   -0.9924    2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948    0.3181    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    1.6337    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    2.0233    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120    1.9534    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    2.0249   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009    1.5193   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910    0.4936   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -1.9848    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -0.6747    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.5797    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    1.7359   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    1.3091    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    1.3380   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.0687    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    0.1444   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709   -2.6171   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675   -1.2555   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3959   -1.7324   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    0.8063   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    2.3144   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3377    3.1596   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    0.9736   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4183    1.1552   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2511    0.1794   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5710    3.4563    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    3.3442    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2227    0.5825    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3939    1.8310    3.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2197    1.3627    2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3673    2.7639    3.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1313    3.2993    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3756    4.7919    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    3.4910   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7199    3.1959   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3020    2.8146   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822    2.4999   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0702    0.7366   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    0.5558   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1638   -0.5739   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2812   -0.3007    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5933    1.7924   -2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449   -0.2557   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3965    2.3032   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3098    0.0795   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2738    0.7983    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3505    1.5184    3.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    3.5931    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5874    2.9177    2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -1.2430    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    1.2073    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109    0.9513    4.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -0.3245    3.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789   -6.6927   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424   -8.1381    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1570   -4.7011   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0254   -5.7644    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6396   -3.6855    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277   -6.3481    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
 85 84  1  0
 84 83  1  0
 83 82  1  0
 82 81  1  0
 81 80  1  0
 80 78  1  0
 78 79  1  0
 78 77  1  0
 77  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13 11  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 39 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 54 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 33 34  1  0
 34 36  1  0
 34 35  2  0
 29 63  1  0
 63 64  1  1
 63 65  1  0
 65 66  2  0
 63 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  6
 70 72  1  0
 72 73  1  1
 72 74  1  0
 74 75  1  0
 75 76  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6115  1  0
115116  1  0
116117  1  0
116118  1  0
118119  1  0
118120  1  0
120121  1  0
120  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  8110  1  0
110111  1  0
111112  1  0
112113  1  0
112114  2  0
 82108  1  0
108109  1  0
108106  1  0
106107  1  0
106 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
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 98100  1  0
100101  1  0
100102  1  0
102103  1  0
 93104  1  0
104105  1  0
 86 84  1  0
104 88  1  0
110 80  1  0
102 95  1  0
 20 13  1  0
 72 21  1  0
  5  6  1  0
 75 13  1  0
 70 24  1  0
 67 25  1  0
 50 31  1  0
 61 52  1  0
 48 41  1  0
 85207  1  0
 85208  1  0
 85209  1  0
 84206  1  6
 82205  1  6
 80204  1  6
 78200  1  6
 79201  1  0
 79202  1  0
 79203  1  0
  9128  1  6
 14129  1  0
 14130  1  0
 15131  1  0
 15132  1  0
 17133  1  0
 17134  1  0
 17135  1  0
 18136  1  0
 18137  1  0
 18138  1  0
 19139  1  0
 19140  1  0
 20141  1  6
 22142  1  0
 23143  1  0
 23144  1  0
 24145  1  6
 26146  1  0
 26147  1  0
 26148  1  0
 27149  1  0
 27150  1  0
 28151  1  0
 28152  1  0
 29153  1  6
 31154  1  6
 33155  1  1
 37157  1  1
 38158  1  0
 39159  1  1
 41160  1  6
 43161  1  0
 43162  1  0
 44163  1  1
 45164  1  0
 46165  1  1
 47166  1  0
 48167  1  6
 49168  1  0
 50169  1  6
 52170  1  6
 54171  1  1
 55172  1  0
 55173  1  0
 56174  1  0
 57175  1  1
 58176  1  0
 59177  1  6
 60178  1  0
 61179  1  6
 62180  1  0
 36156  1  0
 64181  1  0
 64182  1  0
 64183  1  0
 65184  1  0
 67185  1  1
 68186  1  0
 68187  1  0
 69188  1  0
 69189  1  0
 71190  1  0
 71191  1  0
 71192  1  0
 73193  1  0
 73194  1  0
 73195  1  0
 74196  1  0
 74197  1  0
 75198  1  6
 76199  1  0
  8127  1  1
  6126  1  1
116238  1  6
117239  1  0
118240  1  6
119241  1  0
120242  1  6
121243  1  0
  5125  1  1
  1122  1  0
  1123  1  0
  1124  1  0
110234  1  1
113235  1  0
113236  1  0
113237  1  0
108232  1  6
109233  1  0
106230  1  1
107231  1  0
 86210  1  1
 88211  1  1
 89212  1  0
 89213  1  0
 90214  1  0
 90215  1  0
 91216  1  1
 92217  1  0
 93218  1  6
 95219  1  6
 97220  1  0
 97221  1  0
 98222  1  6
 99223  1  0
100224  1  6
101225  1  0
102226  1  6
103227  1  0
104228  1  6
105229  1  0
M  END


  Mrv1652304292200142D          

121133  0  0  1  0            999 V2000
    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  2  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  1  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  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  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  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  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  2  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   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
    1.1270    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
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -1.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.7309    0.0000 C   0  0  1  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
   -0.5230   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -2.4454    0.0000 C   0  0  2  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
   -1.7605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2355   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9980   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    0.4125    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
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   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
   -2.9980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.3033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230   -6.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -6.0177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605   -5.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -7.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.8756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230   -8.8756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -8.1612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -9.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230  -10.3046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480  -10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480  -11.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230  -11.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105  -11.0190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145  -11.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105  -12.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605  -12.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -9.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    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
    6.8342   -1.5138    0.0000 O   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
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 O   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
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270    2.5559    0.0000 C   0  0  1  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
   12.2645    3.2704    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
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  1  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
   10.2882    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7806    1.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 O   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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  1  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 17 19  1  1  0  0  0
 16 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
 15 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  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
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 39 43  1  6  0  0  0
 38 44  1  6  0  0  0
 37 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 33 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 32 53  1  6  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  6  0  0  0
 58 61  1  1  0  0  0
 57 62  1  6  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  6  0  0  0
 67 70  1  6  0  0  0
 71 70  1  6  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 71 76  1  0  0  0  0
 76 77  1  6  0  0  0
 75 78  1  6  0  0  0
 74 79  1  6  0  0  0
 66 80  1  1  0  0  0
 56 81  1  6  0  0  0
 31 82  1  6  0  0  0
 11 83  1  1  0  0  0
  8 84  1  6  0  0  0
  5 85  1  1  0  0  0
  3 86  1  1  0  0  0
 86 87  2  0  0  0  0
  3 88  1  6  0  0  0
  2 89  1  1  0  0  0
 90 89  1  6  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 90 95  1  0  0  0  0
 94 96  1  1  0  0  0
 96 97  2  0  0  0  0
 96 98  1  0  0  0  0
 93 99  1  6  0  0  0
 92100  1  1  0  0  0
101100  1  1  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
101106  1  0  0  0  0
106107  1  1  0  0  0
105108  1  1  0  0  0
104109  1  1  0  0  0
 91110  1  6  0  0  0
111110  1  1  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
114115  1  0  0  0  0
115116  1  0  0  0  0
111116  1  0  0  0  0
116117  1  1  0  0  0
115118  1  1  0  0  0
114119  1  6  0  0  0
113120  1  1  0  0  0
120121  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077077

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[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]8OC[C@@H](O)[C@@H](O)[C@H]8O)[C@@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)C(O)=O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@@H](O[C@H]3O[C@H](O)[C@H](O)[C@H](O)[C@@H]3OC(C)=O)[C@@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1CC[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C79H122O42/c1-27-55(111-36-13-12-33(84)57(45(36)91)115-66-50(96)42(88)34(85)24-105-66)48(94)53(99)68(107-27)114-56-28(2)108-71(63(61(56)110-30(4)83)119-70-60(109-29(3)82)47(93)49(95)65(103)120-70)121-73(104)79-20-19-74(5,6)21-32(79)31-11-14-39-75(7)17-16-41(76(8,26-81)38(75)15-18-77(39,9)78(31,10)22-40(79)87)113-72-62(118-69-52(98)46(92)44(90)37(23-80)112-69)58(54(100)59(117-72)64(101)102)116-67-51(97)43(89)35(86)25-106-67/h11,26-28,32-63,65-72,80,84-100,103H,12-25H2,1-10H3,(H,101,102)/t27-,28-,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-,59-,60+,61-,62+,63+,65+,66-,67-,68+,69+,70+,71-,72-,75-,76+,77-,78-,79+/m1/s1

> <INCHI_KEY>
PTPJOIZEEAUHTP-IGNHLDCESA-N

> <FORMULA>
C79H122O42

> <MOLECULAR_WEIGHT>
1743.803

> <EXACT_MASS>
1742.741067968

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_ATOM_COUNT>
243

> <JCHEM_AVERAGE_POLARIZABILITY>
176.68774479682637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-{[(3R,4S,4aR,6aR,6bS,8R,8aS,12aR,14aS,14bS)-8a-({[(2R,3S,4R,5S,6R)-4-(acetyloxy)-3-{[(2S,3S,4S,5R,6S)-3-(acetyloxy)-4,5,6-trihydroxyoxan-2-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-5-{[(1S,2S,3R,4S)-2,4-dihydroxy-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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-hydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-4.4551708636666705

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.14595636195653

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2818261775407924

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947061717996367

> <JCHEM_POLAR_SURFACE_AREA>
646.8600000000002

> <JCHEM_REFRACTIVITY>
390.9180999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-6-{[(3R,4S,4aR,6aR,6bS,8R,8aS,12aR,14aS,14bS)-8a-({[(2R,3S,4R,5S,6R)-4-(acetyloxy)-3-{[(2S,3S,4S,5R,6S)-3-(acetyloxy)-4,5,6-trihydroxyoxan-2-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-5-{[(1S,2S,3R,4S)-2,4-dihydroxy-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-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      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.173  -3.429   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.976  -3.231   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.976  -5.898   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.516  -5.898   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.286  -4.565   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.286  -1.897   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.596  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.906  -1.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.596  -3.231   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.906  -4.565   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.906   0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.286   0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.516  -0.564   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.596  -5.898   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.136  -5.898   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.826  -7.232   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.286  -7.232   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.516  -8.566   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.976  -8.566   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.206  -9.899   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.976 -11.233   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.516 -11.233   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.286  -9.899   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.826  -9.899   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.286 -12.567   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.206 -12.567   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.976 -13.900   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.516 -13.900   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.286 -15.234   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.516 -16.568   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.976 -16.568   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.206 -15.234   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       1.334 -15.234   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -0.206 -17.902   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -0.976 -19.235   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -2.516 -19.235   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -3.286 -20.569   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -2.516 -21.903   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -0.976 -21.903   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -0.206 -20.569   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       1.334 -20.569   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -0.206 -23.236   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -3.286 -23.236   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -3.286 -17.902   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       1.334  -9.899   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -0.206  -7.232   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       6.885  -2.095   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      12.757  -2.826   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      13.654   3.437   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      13.654   6.105   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      14.424   7.438   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      18.274   6.105   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      19.044   7.438   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      20.584   7.438   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      21.354   6.105   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      20.584   4.771   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      22.894   6.105   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      21.354   8.772   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0      19.205   3.635   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      21.991   2.730   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM  120  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM  121  O   UNK     0      20.584  -3.231   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   89                                                  
CONECT    3    2    4   86   88                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   85                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   84                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   83                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   23                                                  
CONECT   16   15   17   20   26                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   11                                                       
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22   15                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   16   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   82                                                  
CONECT   32   31   33   53                                                  
CONECT   33   32   34   49                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   45                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38                                                            
CONECT   45   37   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   33   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   32   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   81                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   54   60                                                  
CONECT   60   59                                                            
CONECT   61   58                                                            
CONECT   62   57   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   80                                                  
CONECT   67   66   68   70                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68                                                            
CONECT   70   67   71                                                       
CONECT   71   70   72   76                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76   78                                                  
CONECT   76   75   71   77                                                  
CONECT   77   76                                                            
CONECT   78   75                                                            
CONECT   79   74                                                            
CONECT   80   66                                                            
CONECT   81   56                                                            
CONECT   82   31                                                            
CONECT   83   11                                                            
CONECT   84    8                                                            
CONECT   85    5                                                            
CONECT   86    3   87                                                       
CONECT   87   86                                                            
CONECT   88    3                                                            
CONECT   89    2   90                                                       
CONECT   90   89   91   95                                                  
CONECT   91   90   92  110                                                  
CONECT   92   91   93  100                                                  
CONECT   93   92   94   99                                                  
CONECT   94   93   95   96                                                  
CONECT   95   94   90                                                       
CONECT   96   94   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96                                                            
CONECT   99   93                                                            
CONECT  100   92  101                                                       
CONECT  101  100  102  106                                                  
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103  105  109                                                  
CONECT  105  104  106  108                                                  
CONECT  106  105  101  107                                                  
CONECT  107  106                                                            
CONECT  108  105                                                            
CONECT  109  104                                                            
CONECT  110   91  111                                                       
CONECT  111  110  112  116                                                  
CONECT  112  111  113                                                       
CONECT  113  112  114  120                                                  
CONECT  114  113  115  119                                                  
CONECT  115  114  116  118                                                  
CONECT  116  115  111  117                                                  
CONECT  117  116                                                            
CONECT  118  115                                                            
CONECT  119  114                                                            
CONECT  120  113  121                                                       
CONECT  121  120                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  266    0
END

View in JSmol

Synonyms

Value

Source

(2R,3R,4R,5S,6R)-6-{[(3R,4S,4ar,6ar,6BS,8R,8as,12ar,14as,14BS)-8a-({[(2R,3S,4R,5S,6R)-4-(acetyloxy)-3-{[(2S,3S,4S,5R,6S)-3-(acetyloxy)-4,5,6-trihydroxyoxan-2-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-5-{[(1S,2S,3R,4S)-2,4-dihydroxy-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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-hydroxy-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate

Generator

Chemical Formula

C₇₉H₁₂₂O₄₂

Average Mass

1743.8030 Da

Monoisotopic Mass

1742.74107 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[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]8OC[C@@H](O)[C@@H](O)[C@H]8O)[C@@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)C(O)=O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@@H](O[C@H]3O[C@H](O)[C@H](O)[C@H](O)[C@@H]3OC(C)=O)[C@@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1CC[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C79H122O42/c1-27-55(111-36-13-12-33(84)57(45(36)91)115-66-50(96)42(88)34(85)24-105-66)48(94)53(99)68(107-27)114-56-28(2)108-71(63(61(56)110-30(4)83)119-70-60(109-29(3)82)47(93)49(95)65(103)120-70)121-73(104)79-20-19-74(5,6)21-32(79)31-11-14-39-75(7)17-16-41(76(8,26-81)38(75)15-18-77(39,9)78(31,10)22-40(79)87)113-72-62(118-69-52(98)46(92)44(90)37(23-80)112-69)58(54(100)59(117-72)64(101)102)116-67-51(97)43(89)35(86)25-106-67/h11,26-28,32-63,65-72,80,84-100,103H,12-25H2,1-10H3,(H,101,102)/t27-,28-,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-,59-,60+,61-,62+,63+,65+,66-,67-,68+,69+,70+,71-,72-,75-,76+,77-,78-,79+/m1/s1

InChI Key

PTPJOIZEEAUHTP-IGNHLDCESA-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
Silene rubicunda	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
Steroid
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Tetracarboxylic acid or derivatives
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Cyclohexanol
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Hydroxy acid
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
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	0.23	ALOGPS
logP	-4.5	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	39	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	646.86 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	390.92 m³·mol⁻¹	ChemAxon
Polarizability	176.69 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

163105574

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rubicunoside A (NP0077077)

MOL for NP0077077 (Rubicunoside A)

3D MOL for NP0077077 (Rubicunoside A)

3D SDF for NP0077077 (Rubicunoside A)

3D-SDF for NP0077077 (Rubicunoside A)

PDB for NP0077077 (Rubicunoside A)

3D PDB for NP0077077 (Rubicunoside A)

SMILES for NP0077077 (Rubicunoside A)

INCHI for NP0077077 (Rubicunoside A)

Structure for NP0077077 (Rubicunoside A)

3D Structure for NP0077077 (Rubicunoside A)