NP-MRD: Showing NP-Card for Bellisoside F (NP0070950)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 16:21:36 UTC

Updated at

2022-04-28 16:21:36 UTC

NP-MRD ID

NP0070950

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bellisoside F

Description

(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-3-(acetyloxy)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aS,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 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. Bellisoside F is found in Bellis perennis . Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-3-(acetyloxy)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aS,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218212D          

112121  0  0  1  0            999 V2000
  -13.5749    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5749    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8605    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1460    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1863    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9610    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3743    3.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3815    4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4732    5.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9103    6.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2478    5.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.0039    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.4328    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.4328    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.7184    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.7184    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    3.3000    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  6  0  0  0
 15 12  1  1  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  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  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  1  0  0  0
 36 35  1  6  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  1  0  0  0
 39 43  1  6  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  1  0  0  0
 48 51  1  6  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  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
 57 58  1  6  0  0  0
 56 59  1  6  0  0  0
 55 60  1  1  0  0  0
 54 61  1  6  0  0  0
 47 62  1  1  0  0  0
 38 63  1  1  0  0  0
 37 64  1  1  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 33 68  1  6  0  0  0
 32 69  1  6  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 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  2  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  1  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 81 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  1  0  0  0
 84 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
 87 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  6  0  0  0
 90 92  1  0  0  0  0
 73 93  1  1  0  0  0
 31 94  1  6  0  0  0
 11 95  1  1  0  0  0
  8 96  1  6  0  0  0
  5 97  1  1  0  0  0
  3 98  1  1  0  0  0
 98 99  1  0  0  0  0
  3100  1  6  0  0  0
  2101  1  6  0  0  0
102101  1  6  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
106107  1  0  0  0  0
102107  1  0  0  0  0
107108  1  1  0  0  0
106109  1  1  0  0  0
105110  1  6  0  0  0
104111  1  1  0  0  0
  1112  1  6  0  0  0
M  END

     RDKit          3D

234243  0  0  0  0  0  0  0  0999 V2000
   -0.8477    0.1529    4.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    0.9340    2.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    1.9569    3.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    0.6418    1.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    1.4379    0.5390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4345    2.0900   -0.3595 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8082    1.9704   -0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    2.2991   -0.8225 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1452    1.6214   -0.5566 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6326    1.3463    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    0.0347    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384   -0.8346    0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.5032    2.2703 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9561    0.2061    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419   -0.5115    3.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326   -1.8825    2.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3903   -1.6734    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113   -2.8253    3.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009   -2.4276    1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228   -1.9771    2.1762 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0648   -2.7742    3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -4.0805    3.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -5.0705    3.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -4.4485    5.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1245   -5.3731    6.1116 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1543   -6.1430    6.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -6.4501    5.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899   -7.3828    6.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0601   -8.1914    5.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -6.5148    6.6774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1430   -5.9347    5.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -6.3738    5.3819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4868   -7.2242    4.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015   -7.5303    4.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9200   -9.0174    3.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -7.2994    5.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0156   -7.6426    4.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -5.8355    5.5654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9822   -5.6508    6.9145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -5.2738    5.1471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1595   -4.0798    5.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -5.5658    7.6254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9948   -4.7136    8.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -6.3848    8.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -5.5381    9.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -4.7012    7.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6315   -3.3975    6.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -2.4913    6.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -3.1082    4.9845 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3396   -3.0652    3.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -2.2009    4.4945 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5222   -1.9993    5.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -0.8809    4.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    0.0631    3.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6706    0.7666    4.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    2.1947   -1.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    1.6805   -2.6190 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2392    2.0385   -3.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    2.4695   -3.1032 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1071    3.7743   -2.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    4.9279   -3.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    4.8327   -4.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    6.1973   -2.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    7.2911   -2.7687 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3854    8.5585   -2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    7.2284   -2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    7.5654   -2.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    7.9459   -3.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    7.4700   -1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    7.9834   -2.4512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5024    7.8812   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    7.2503   -3.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    7.9128   -4.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    9.1517   -4.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    7.1286   -6.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    8.0369   -7.2873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2425    7.1099   -8.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    8.6858   -7.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   10.0559   -7.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   10.7716   -7.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240   10.7318   -7.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   11.1467   -9.0505 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1852   11.8444   -9.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   12.0438   -9.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    1.8065   -2.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5260    2.3998   -2.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    3.4201   -0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    3.1455   -1.0059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5348    4.1545   -2.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    1.7924   -1.4671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0841    1.7193   -1.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    1.1316   -2.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0082    1.8784   -3.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    1.3079   -4.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709   -0.0618   -5.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5002   -0.0303   -6.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044   -0.8244   -4.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0764   -2.1787   -4.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -2.8071   -4.5222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0213   -3.5989   -5.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -4.2196   -6.1010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2591   -3.3005   -7.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   -4.5746   -5.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2115   -5.7141   -5.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716   -4.8351   -3.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8477   -5.3843   -2.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -3.5648   -3.3064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3879   -2.7899   -2.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001   -0.1976   -2.7917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7302   -1.0058   -1.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    0.7529   -0.3436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9722   -0.4390   -0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -0.8596    3.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    0.6474    4.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    0.1164    4.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    2.2979    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    1.8483   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    3.3453   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    0.5922   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    1.2401    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    0.1620    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746    0.0995    3.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495   -0.5631    4.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946   -2.6588    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3355   -1.4961    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1127   -0.9094    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247   -3.3481    3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939   -3.6038    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223   -2.2261    4.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017   -3.5327    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2581   -2.1439    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -2.2848    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -4.5386    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -5.5157    3.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -5.8345    4.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -4.2683    5.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -5.6971    7.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -7.2275    6.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -5.9887    6.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -6.1644    4.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -7.1031    4.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -8.0558    6.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -7.9461    4.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -7.2211    7.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -7.0335    6.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -6.9917    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904   -9.1855    3.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -9.3535    3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -9.6118    4.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222   -7.9641    6.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541   -6.8342    4.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594   -5.2963    5.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -4.7232    7.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -5.1223    4.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   -3.2877    5.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -4.4539    9.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -3.8827    7.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -5.4034    8.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -7.2233    8.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -6.8270    9.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -5.2963   10.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -4.4566    8.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -2.8789    7.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -3.4205    6.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -1.5252    5.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -2.3119    7.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929   -2.9864    2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -3.9525    3.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400   -2.2383    4.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -2.4809    6.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -2.4230    5.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -0.9241    5.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -0.3308    4.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -1.0666    3.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    0.8975    3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    1.5535    4.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.6138   -2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157    1.1756   -3.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    2.9059   -3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    2.3587   -4.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    2.4068   -4.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    5.9953   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    6.5647   -3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    7.5857   -3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    8.3558   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    8.7053   -3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    9.4338   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    6.4700   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    8.1743   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    9.0649   -2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268    7.1092   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594    8.8469   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    7.7732   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    6.6341   -5.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    6.3607   -6.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    8.7021   -7.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    6.3662   -8.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    7.7012   -9.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    6.5772   -8.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   11.6375   -6.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   10.0591   -7.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   10.2732   -9.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908   12.5147  -10.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   11.1401   -9.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   12.3709   -8.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   12.6116  -10.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.7541   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    3.3974   -2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    3.4460   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    3.7390   -2.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    5.0304   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    4.4882   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    1.4272   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    0.8430   -3.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0236    1.3794   -3.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945    1.9756   -5.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8797   -0.5674   -4.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3609   -0.0169   -6.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -0.5286   -4.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -2.0155   -4.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -5.1585   -6.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -3.0370   -7.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -2.3624   -6.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -3.8348   -7.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -3.7100   -4.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -5.5556   -6.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -5.5774   -4.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -6.3586   -3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -3.8258   -2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -2.6992   -3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2164   -0.0280   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976   -1.3640   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563    0.6067    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -0.8066   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
 83 82  1  0
 82 84  1  0
 82 81  1  0
 81 79  1  0
 79 80  2  0
 79 78  1  0
 78 76  1  0
 76 77  1  0
 76 75  1  0
 75 73  1  0
 73 74  2  0
 73 72  1  0
 72 70  1  0
 70 71  1  0
 70 69  1  0
 69 67  1  0
 67 68  2  0
 67 66  1  0
 66 64  1  0
 64 65  1  0
 64 63  1  0
 63 61  1  0
 61 62  2  0
 61 60  1  0
 60 59  1  0
 59 57  1  0
 57 58  1  0
 57 56  1  0
 56  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13 11  1  6
 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
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  0
 54 55  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6 87  1  0
 87 88  1  0
 88 89  1  0
 88 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 95 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
101103  1  0
103104  1  0
103105  1  0
105106  1  0
105107  1  0
107108  1  0
 97109  1  0
109110  1  0
 90111  1  0
111112  1  0
111  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  8 85  1  0
 85 86  1  0
 85 59  1  0
 20 13  1  0
 51 21  1  0
  5  6  1  0
 54 13  1  0
109 92  1  0
 49 24  1  0
107 99  1  0
 46 25  1  0
 40 32  1  0
 83203  1  0
 83204  1  0
 83205  1  0
 82202  1  6
 84206  1  0
 81200  1  0
 81201  1  0
 76196  1  1
 77197  1  0
 77198  1  0
 77199  1  0
 75194  1  0
 75195  1  0
 70190  1  6
 71191  1  0
 71192  1  0
 71193  1  0
 69188  1  0
 69189  1  0
 64184  1  6
 65185  1  0
 65186  1  0
 65187  1  0
 63182  1  0
 63183  1  0
 59181  1  6
 57177  1  1
 58178  1  0
 58179  1  0
 58180  1  0
  9119  1  6
 14120  1  0
 14121  1  0
 15122  1  0
 15123  1  0
 17124  1  0
 17125  1  0
 17126  1  0
 18127  1  0
 18128  1  0
 18129  1  0
 19130  1  0
 19131  1  0
 20132  1  6
 22133  1  0
 23134  1  0
 23135  1  0
 24136  1  1
 26137  1  0
 26138  1  0
 26139  1  0
 27140  1  0
 27141  1  0
 28142  1  1
 29143  1  0
 30144  1  1
 32145  1  1
 34146  1  6
 35147  1  0
 35148  1  0
 35149  1  0
 36150  1  1
 37151  1  0
 38152  1  6
 39153  1  0
 40154  1  6
 41155  1  0
 43156  1  0
 43157  1  0
 43158  1  0
 44159  1  0
 44160  1  0
 45161  1  0
 46162  1  1
 47163  1  0
 47164  1  0
 48165  1  0
 48166  1  0
 50167  1  0
 50168  1  0
 50169  1  0
 52170  1  0
 52171  1  0
 52172  1  0
 53173  1  0
 53174  1  0
 54175  1  6
 55176  1  0
  8118  1  6
  6117  1  6
 88209  1  1
 89210  1  0
 89211  1  0
 89212  1  0
 90213  1  6
 92214  1  6
 94215  1  0
 94216  1  0
 95217  1  6
 96218  1  0
 97219  1  6
 99220  1  6
101221  1  6
102222  1  0
102223  1  0
102224  1  0
103225  1  1
104226  1  0
105227  1  6
106228  1  0
107229  1  1
108230  1  0
109231  1  1
110232  1  0
111233  1  1
112234  1  0
  5116  1  1
  1113  1  0
  1114  1  0
  1115  1  0
 85207  1  1
 86208  1  0
M  END


  Mrv1652304282218212D          

112121  0  0  1  0            999 V2000
  -13.5749    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5749    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8605    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1460    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1863    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9610    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3743    3.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3815    4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4732    5.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9103    6.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2478    5.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.0039    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.4328    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.4328    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.7184    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.7184    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    3.3000    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  6  0  0  0
 15 12  1  1  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  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  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  1  0  0  0
 36 35  1  6  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  1  0  0  0
 39 43  1  6  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  1  0  0  0
 48 51  1  6  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  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
 57 58  1  6  0  0  0
 56 59  1  6  0  0  0
 55 60  1  1  0  0  0
 54 61  1  6  0  0  0
 47 62  1  1  0  0  0
 38 63  1  1  0  0  0
 37 64  1  1  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 33 68  1  6  0  0  0
 32 69  1  6  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 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  2  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  1  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 81 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  1  0  0  0
 84 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
 87 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  6  0  0  0
 90 92  1  0  0  0  0
 73 93  1  1  0  0  0
 31 94  1  6  0  0  0
 11 95  1  1  0  0  0
  8 96  1  6  0  0  0
  5 97  1  1  0  0  0
  3 98  1  1  0  0  0
 98 99  1  0  0  0  0
  3100  1  6  0  0  0
  2101  1  6  0  0  0
102101  1  6  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
106107  1  0  0  0  0
102107  1  0  0  0  0
107108  1  1  0  0  0
106109  1  1  0  0  0
105110  1  6  0  0  0
104111  1  1  0  0  0
  1112  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0070950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@H]1[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2OC(C)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C77H122O35/c1-31(79)22-47(84)99-32(2)23-48(85)100-33(3)24-49(86)101-34(4)25-50(87)107-60-37(7)105-70(64(57(60)94)110-69-63(106-39(9)80)58(95)61(38(8)104-69)108-66-59(96)62(43(82)29-98-66)109-67-55(92)53(90)51(88)35(5)102-67)112-71(97)77-21-20-72(10,11)26-41(77)40-16-17-45-73(12)27-42(81)65(111-68-56(93)54(91)52(89)36(6)103-68)74(13,30-78)44(73)18-19-75(45,14)76(40,15)28-46(77)83/h16,31-38,41-46,51-70,78-79,81-83,88-96H,17-30H2,1-15H3/t31-,32-,33-,34-,35-,36-,37+,38-,41-,42-,43+,44+,45+,46+,51-,52-,53+,54+,55+,56+,57-,58+,59+,60-,61-,62-,63+,64+,65-,66-,67-,68-,69-,70-,73+,74-,75+,76+,77+/m0/s1

> <INCHI_KEY>
PEAPGHHXLGKHCJ-WEZYRLFYSA-N

> <FORMULA>
C77H122O35

> <MOLECULAR_WEIGHT>
1607.788

> <EXACT_MASS>
1606.776665628

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
234

> <JCHEM_AVERAGE_POLARIZABILITY>
166.12832467732196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-3-(acetyloxy)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aS,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-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>
1.62

> <JCHEM_LOGP>
0.025897646999996693

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.16930466171108

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.747984894839416

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608965921

> <JCHEM_POLAR_SURFACE_AREA>
524.0900000000001

> <JCHEM_REFRACTIVITY>
377.26239999999973

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -25.340   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -25.340   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.006   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -22.673   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.673   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -24.006   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.339   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.005   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.281   0.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.727   0.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.670   5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -13.765   6.636   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -13.337   4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -12.003   6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.669   3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.002   3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -12.003   0.770   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -8.002   7.700   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -18.672   7.700   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -19.379   8.337   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -22.673   5.390   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -23.283  10.600   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0     -24.099  11.906   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0     -24.729  10.600   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0     -26.674   9.240   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0     -28.007   8.470   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0     -28.007   6.930   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0     -29.341   6.160   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -30.675   6.930   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0     -30.675   8.470   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0     -29.341   9.240   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0     -29.341  10.780   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0     -32.008   9.240   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0     -32.008   6.160   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0     -29.341   4.620   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0     -26.674   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    6  112                                                  
CONECT    2    1    3  101                                                  
CONECT    3    2    4   98  100                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   97                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   96                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   95                                             
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   94                                                  
CONECT   32   31   33   69                                                  
CONECT   33   32   34   68                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   64                                                  
CONECT   38   37   39   63                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   62                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   44   50                                                  
CONECT   50   49                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   61                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56   52   58                                                  
CONECT   58   57                                                            
CONECT   59   56                                                            
CONECT   60   55                                                            
CONECT   61   54                                                            
CONECT   62   47                                                            
CONECT   63   38                                                            
CONECT   64   37   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   33                                                            
CONECT   69   32   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   93                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87                                                       
CONECT   87   86   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87   90                                                       
CONECT   90   89   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90                                                            
CONECT   93   73                                                            
CONECT   94   31                                                            
CONECT   95   11                                                            
CONECT   96    8                                                            
CONECT   97    5                                                            
CONECT   98    3   99                                                       
CONECT   99   98                                                            
CONECT  100    3                                                            
CONECT  101    2  102                                                       
CONECT  102  101  103  107                                                  
CONECT  103  102  104                                                       
CONECT  104  103  105  111                                                  
CONECT  105  104  106  110                                                  
CONECT  106  105  107  109                                                  
CONECT  107  106  102  108                                                  
CONECT  108  107                                                            
CONECT  109  106                                                            
CONECT  110  105                                                            
CONECT  111  104                                                            
CONECT  112    1                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  242    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₇₇H₁₂₂O₃₅

Average Mass

1607.7880 Da

Monoisotopic Mass

1606.77667 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](O)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O[C@H]1[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2OC(C)=O)[C@H]1O

InChI Identifier

InChI=1S/C77H122O35/c1-31(79)22-47(84)99-32(2)23-48(85)100-33(3)24-49(86)101-34(4)25-50(87)107-60-37(7)105-70(64(57(60)94)110-69-63(106-39(9)80)58(95)61(38(8)104-69)108-66-59(96)62(43(82)29-98-66)109-67-55(92)53(90)51(88)35(5)102-67)112-71(97)77-21-20-72(10,11)26-41(77)40-16-17-45-73(12)27-42(81)65(111-68-56(93)54(91)52(89)36(6)103-68)74(13,30-78)44(73)18-19-75(45,14)76(40,15)28-46(77)83/h16,31-38,41-46,51-70,78-79,81-83,88-96H,17-30H2,1-15H3/t31-,32-,33-,34-,35-,36-,37+,38-,41-,42-,43+,44+,45+,46+,51-,52-,53+,54+,55+,56+,57-,58+,59+,60-,61-,62-,63+,64+,65-,66-,67-,68-,69-,70-,73+,74-,75+,76+,77+/m0/s1

InChI Key

PEAPGHHXLGKHCJ-WEZYRLFYSA-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
Bellis perennis	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
Hexacarboxylic acid or derivatives
12-alpha-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Oxane
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.62	ALOGPS
logP	0.026	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	524.09 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	377.26 m³·mol⁻¹	ChemAxon
Polarizability	166.13 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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

162848681

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bellisoside F (NP0070950)

MOL for NP0070950 (Bellisoside F)

3D MOL for NP0070950 (Bellisoside F)

3D SDF for NP0070950 (Bellisoside F)

3D-SDF for NP0070950 (Bellisoside F)

PDB for NP0070950 (Bellisoside F)

3D PDB for NP0070950 (Bellisoside F)

SMILES for NP0070950 (Bellisoside F)

INCHI for NP0070950 (Bellisoside F)

Structure for NP0070950 (Bellisoside F)

3D Structure for NP0070950 (Bellisoside F)