NP-MRD: Showing NP-Card for Capsianoside H (NP0334030)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-09 21:44:50 UTC

Updated at

2024-09-09 21:44:50 UTC

NP-MRD ID

NP0334030

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Capsianoside H

Description

Constituent of Capsicum annuum. Capsianoside H is found in many foods, some of which are red bell pepper, yellow bell pepper, orange bell pepper, and green bell pepper.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252300172D          

130134  0  0  1  0            999 V2000
  -12.1460   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    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
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7335   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5585   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    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
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    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
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   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
  -14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   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
   -2.1434   -3.7125    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
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   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
    2.8579   -4.1250    0.0000 C   0  0  0  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
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2894   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0039   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.0039   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2894   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  2  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
   -5.0013   -2.8875    0.0000 C   0  0  2  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
   -5.7158   -1.6500    0.0000 C   0  0  2  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
   -4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.5749   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1460   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    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
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  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
    2.1434   -2.8875    0.0000 O   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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   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
  -13.5749   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   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
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
 42  9  1  0  0  0  0
 43 10  1  0  0  0  0
 69 11  1  1  0  0  0
 70 12  1  1  0  0  0
 69 13  1  0  0  0  0
 70 14  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  1  0  0  0  0
 20 99  1  0  0  0  0
 20 36  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 36  1  0  0  0  0
 24100  1  0  0  0  0
 24 39  2  0  0  0  0
 25101  1  0  0  0  0
 25 40  2  0  0  0  0
 26102  1  0  0  0  0
 26 37  2  0  0  0  0
 27103  1  0  0  0  0
 27 38  2  0  0  0  0
 69 28  1  0  0  0  0
 70 29  1  0  0  0  0
 30 39  1  0  0  0  0
 44 30  1  0  0  0  0
 31104  1  0  0  0  0
 31 41  2  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 32 71  1  0  0  0  0
 46 33  1  0  0  0  0
 33 72  1  0  0  0  0
 34 40  1  0  0  0  0
 34 88  1  0  0  0  0
 47 35  1  0  0  0  0
 35 89  1  0  0  0  0
 41 63  1  0  0  0  0
 42105  1  6  0  0  0
 48 42  1  0  0  0  0
 42 91  1  0  0  0  0
 43106  1  6  0  0  0
 49 43  1  0  0  0  0
 43 90  1  0  0  0  0
 44107  1  1  0  0  0
 44 73  1  0  0  0  0
 45108  1  1  0  0  0
 50 45  1  0  0  0  0
 45 92  1  0  0  0  0
 46109  1  1  0  0  0
 51 46  1  0  0  0  0
 46 93  1  0  0  0  0
 47110  1  1  0  0  0
 52 47  1  0  0  0  0
 47 94  1  0  0  0  0
 48111  1  1  0  0  0
 48 61  1  0  0  0  0
 48 74  1  0  0  0  0
 49112  1  1  0  0  0
 49 62  1  0  0  0  0
 49 75  1  0  0  0  0
 50113  1  6  0  0  0
 50 53  1  0  0  0  0
 50 76  1  0  0  0  0
 51114  1  6  0  0  0
 51 54  1  0  0  0  0
 51 77  1  0  0  0  0
 52115  1  6  0  0  0
 52 55  1  0  0  0  0
 52 78  1  0  0  0  0
 53116  1  1  0  0  0
 53 57  1  0  0  0  0
 53 79  1  0  0  0  0
 54117  1  1  0  0  0
 54 58  1  0  0  0  0
 54 80  1  0  0  0  0
 55118  1  1  0  0  0
 55 56  1  0  0  0  0
 55 81  1  0  0  0  0
 56119  1  6  0  0  0
 56 66  1  0  0  0  0
 56 82  1  0  0  0  0
 57120  1  6  0  0  0
 57 67  1  0  0  0  0
 57 83  1  0  0  0  0
 58121  1  6  0  0  0
 58 68  1  0  0  0  0
 58 84  1  0  0  0  0
 59122  1  6  0  0  0
 61 59  1  0  0  0  0
 59 65  1  0  0  0  0
 59 85  1  0  0  0  0
 60123  1  6  0  0  0
 62 60  1  0  0  0  0
 60 64  1  0  0  0  0
 60 86  1  0  0  0  0
 61124  1  6  0  0  0
 61 95  1  0  0  0  0
 62125  1  6  0  0  0
 62 96  1  0  0  0  0
 63 87  2  0  0  0  0
 63 95  1  0  0  0  0
 64126  1  1  0  0  0
 64 88  1  0  0  0  0
 64 90  1  0  0  0  0
 65127  1  1  0  0  0
 65 89  1  0  0  0  0
 65 91  1  0  0  0  0
 66128  1  1  0  0  0
 66 94  1  0  0  0  0
 66 96  1  0  0  0  0
 67129  1  1  0  0  0
 67 92  1  0  0  0  0
 67 97  1  0  0  0  0
 68130  1  1  0  0  0
 68 93  1  0  0  0  0
 68 98  1  0  0  0  0
 69 97  1  6  0  0  0
 70 98  1  6  0  0  0
M  END


  Mrv2104 05252300172D          

130134  0  0  1  0            999 V2000
  -12.1460   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    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
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7335   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5585   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    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
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    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
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   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
  -14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   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
   -2.1434   -3.7125    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
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   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
    2.8579   -4.1250    0.0000 C   0  0  0  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
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2894   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0039   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.0039   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2894   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  2  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
   -5.0013   -2.8875    0.0000 C   0  0  2  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
   -5.7158   -1.6500    0.0000 C   0  0  2  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
   -4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.5749   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1460   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    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
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  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
    2.1434   -2.8875    0.0000 O   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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   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
  -13.5749   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   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
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
 42  9  1  0  0  0  0
 43 10  1  0  0  0  0
 69 11  1  1  0  0  0
 70 12  1  1  0  0  0
 69 13  1  0  0  0  0
 70 14  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  1  0  0  0  0
 20 99  1  0  0  0  0
 20 36  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 36  1  0  0  0  0
 24100  1  0  0  0  0
 24 39  2  0  0  0  0
 25101  1  0  0  0  0
 25 40  2  0  0  0  0
 26102  1  0  0  0  0
 26 37  2  0  0  0  0
 27103  1  0  0  0  0
 27 38  2  0  0  0  0
 69 28  1  0  0  0  0
 70 29  1  0  0  0  0
 30 39  1  0  0  0  0
 44 30  1  0  0  0  0
 31104  1  0  0  0  0
 31 41  2  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 32 71  1  0  0  0  0
 46 33  1  0  0  0  0
 33 72  1  0  0  0  0
 34 40  1  0  0  0  0
 34 88  1  0  0  0  0
 47 35  1  0  0  0  0
 35 89  1  0  0  0  0
 41 63  1  0  0  0  0
 42105  1  6  0  0  0
 48 42  1  0  0  0  0
 42 91  1  0  0  0  0
 43106  1  6  0  0  0
 49 43  1  0  0  0  0
 43 90  1  0  0  0  0
 44107  1  1  0  0  0
 44 73  1  0  0  0  0
 45108  1  1  0  0  0
 50 45  1  0  0  0  0
 45 92  1  0  0  0  0
 46109  1  1  0  0  0
 51 46  1  0  0  0  0
 46 93  1  0  0  0  0
 47110  1  1  0  0  0
 52 47  1  0  0  0  0
 47 94  1  0  0  0  0
 48111  1  1  0  0  0
 48 61  1  0  0  0  0
 48 74  1  0  0  0  0
 49112  1  1  0  0  0
 49 62  1  0  0  0  0
 49 75  1  0  0  0  0
 50113  1  6  0  0  0
 50 53  1  0  0  0  0
 50 76  1  0  0  0  0
 51114  1  6  0  0  0
 51 54  1  0  0  0  0
 51 77  1  0  0  0  0
 52115  1  6  0  0  0
 52 55  1  0  0  0  0
 52 78  1  0  0  0  0
 53116  1  1  0  0  0
 53 57  1  0  0  0  0
 53 79  1  0  0  0  0
 54117  1  1  0  0  0
 54 58  1  0  0  0  0
 54 80  1  0  0  0  0
 55118  1  1  0  0  0
 55 56  1  0  0  0  0
 55 81  1  0  0  0  0
 56119  1  6  0  0  0
 56 66  1  0  0  0  0
 56 82  1  0  0  0  0
 57120  1  6  0  0  0
 57 67  1  0  0  0  0
 57 83  1  0  0  0  0
 58121  1  6  0  0  0
 58 68  1  0  0  0  0
 58 84  1  0  0  0  0
 59122  1  6  0  0  0
 61 59  1  0  0  0  0
 59 65  1  0  0  0  0
 59 85  1  0  0  0  0
 60123  1  6  0  0  0
 62 60  1  0  0  0  0
 60 64  1  0  0  0  0
 60 86  1  0  0  0  0
 61124  1  6  0  0  0
 61 95  1  0  0  0  0
 62125  1  6  0  0  0
 62 96  1  0  0  0  0
 63 87  2  0  0  0  0
 63 95  1  0  0  0  0
 64126  1  1  0  0  0
 64 88  1  0  0  0  0
 64 90  1  0  0  0  0
 65127  1  1  0  0  0
 65 89  1  0  0  0  0
 65 91  1  0  0  0  0
 66128  1  1  0  0  0
 66 94  1  0  0  0  0
 66 96  1  0  0  0  0
 67129  1  1  0  0  0
 67 92  1  0  0  0  0
 67 97  1  0  0  0  0
 68130  1  1  0  0  0
 68 93  1  0  0  0  0
 68 98  1  0  0  0  0
 69 97  1  6  0  0  0
 70 98  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC\C(C)=C(\[H])CC[C@@](C)(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=C)=C(/C)CC\C([H])=C(/C)CO[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO[C@]3([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(OC(=O)C(\C)=C(/[H])[C@]([H])(O)C\C(C)=C(\[H])CC\C(C)=C(\[H])CC[C@@](C)(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C)[C@@]3([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C70H114O28/c1-13-69(11,97-67-57(83)53(79)50(76)45(32-71)92-67)28-18-26-37(4)21-15-20-36(3)23-17-25-40(7)34-88-64-60(86)62(49(75)43(10)90-64)96-66-56(82)55(81)52(78)47(94-66)35-89-65-59(85)61(48(74)42(9)91-65)95-63(87)41(8)31-44(73)30-39(6)24-16-22-38(5)27-19-29-70(12,14-2)98-68-58(84)54(80)51(77)46(33-72)93-68/h13-14,20,24-27,31,42-62,64-68,71-86H,1-2,15-19,21-23,28-30,32-35H2,3-12H3/b36-20-,37-26-,38-27-,39-24-,40-25+,41-31+/t42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,64+,65+,66-,67-,68-,69-,70-/m0/s1

> <INCHI_KEY>
CTMGCBZTYRLGIU-NLWHOFPKSA-N

> <FORMULA>
C70H114O28

> <MOLECULAR_WEIGHT>
1403.654

> <EXACT_MASS>
1402.749663031

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
212

> <JCHEM_AVERAGE_POLARIZABILITY>
148.0766925970492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-6-{[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-{[(2E,6Z,10Z,14R)-2,6,10,14-tetramethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E,4R,6Z,10Z,14R)-4-hydroxy-2,6,10,14-tetramethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate

> <JCHEM_LOGP>
2.751398543666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.00158152910195

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.606407610049429

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678628761964181

> <JCHEM_POLAR_SURFACE_AREA>
442.2800000000002

> <JCHEM_REFRACTIVITY>
356.1178999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-6-{[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-{[(2E,6Z,10Z,14R)-2,6,10,14-tetramethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E,4R,6Z,10Z,14R)-4-hydroxy-2,6,10,14-tetramethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0     -22.673  -4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -19.607   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.903  -0.976   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.565 -15.606   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -23.443  -3.644   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.105 -18.274   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -26.674  -1.540   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -28.007  -6.930   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -29.341  -4.620   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -29.341  -1.540   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -26.674  -0.000   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -25.340  -3.850   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       1.334 -17.710   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0     -24.006  -1.540   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   99  H   UNK     0     -20.005   2.310   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      10.669 -12.320   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0     -12.003   2.310   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0     -18.672  -4.620   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      10.669 -16.940   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.668  -5.390   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.002  -1.540   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0     -25.340  -5.390   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.000 -18.480   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.335  -6.160   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.668  -3.850   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0     -28.007  -5.390   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.334 -16.170   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.001  -8.470   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0     -28.007  -0.770   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.667 -13.860   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.002 -10.780   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0      -9.336  -8.470   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0     -25.340  -0.770   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.001 -16.170   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0     -12.003  -3.850   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0     -10.669  -6.160   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0     -10.669  -1.540   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0      -2.667  -6.160   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0      -8.002  -6.160   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0     -24.006  -3.080   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0       2.667 -18.480   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   41                                                            
CONECT    9   42                                                            
CONECT   10   43                                                            
CONECT   11   69                                                            
CONECT   12   70                                                            
CONECT   13    1   69                                                       
CONECT   14    2   70                                                       
CONECT   15   20   21                                                       
CONECT   16   22   24                                                       
CONECT   17   23   25                                                       
CONECT   18   26   28                                                       
CONECT   19   27   29                                                       
CONECT   20   15   99   36                                                  
CONECT   21   15   37                                                       
CONECT   22   16   38                                                       
CONECT   23   17   36                                                       
CONECT   24   16  100   39                                                  
CONECT   25   17  101   40                                                  
CONECT   26   18  102   37                                                  
CONECT   27   19  103   38                                                  
CONECT   28   18   69                                                       
CONECT   29   19   70                                                       
CONECT   30   39   44                                                       
CONECT   31  104   41   44                                                  
CONECT   32   45   71                                                       
CONECT   33   46   72                                                       
CONECT   34   40   88                                                       
CONECT   35   47   89                                                       
CONECT   36    3   20   23                                                  
CONECT   37    4   21   26                                                  
CONECT   38    5   22   27                                                  
CONECT   39    6   24   30                                                  
CONECT   40    7   25   34                                                  
CONECT   41    8   31   63                                                  
CONECT   42    9  105   48   91                                             
CONECT   43   10  106   49   90                                             
CONECT   44   30   31  107   73                                             
CONECT   45   32  108   50   92                                             
CONECT   46   33  109   51   93                                             
CONECT   47   35  110   52   94                                             
CONECT   48   42  111   61   74                                             
CONECT   49   43  112   62   75                                             
CONECT   50   45  113   53   76                                             
CONECT   51   46  114   54   77                                             
CONECT   52   47  115   55   78                                             
CONECT   53   50  116   57   79                                             
CONECT   54   51  117   58   80                                             
CONECT   55   52  118   56   81                                             
CONECT   56   55  119   66   82                                             
CONECT   57   53  120   67   83                                             
CONECT   58   54  121   68   84                                             
CONECT   59  122   61   65   85                                             
CONECT   60  123   62   64   86                                             
CONECT   61   48   59  124   95                                             
CONECT   62   49   60  125   96                                             
CONECT   63   41   87   95                                                  
CONECT   64   60  126   88   90                                             
CONECT   65   59  127   89   91                                             
CONECT   66   56  128   94   96                                             
CONECT   67   57  129   92   97                                             
CONECT   68   58  130   93   98                                             
CONECT   69   11   13   28   97                                             
CONECT   70   12   14   29   98                                             
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   44                                                            
CONECT   74   48                                                            
CONECT   75   49                                                            
CONECT   76   50                                                            
CONECT   77   51                                                            
CONECT   78   52                                                            
CONECT   79   53                                                            
CONECT   80   54                                                            
CONECT   81   55                                                            
CONECT   82   56                                                            
CONECT   83   57                                                            
CONECT   84   58                                                            
CONECT   85   59                                                            
CONECT   86   60                                                            
CONECT   87   63                                                            
CONECT   88   34   64                                                       
CONECT   89   35   65                                                       
CONECT   90   43   64                                                       
CONECT   91   42   65                                                       
CONECT   92   45   67                                                       
CONECT   93   46   68                                                       
CONECT   94   47   66                                                       
CONECT   95   61   63                                                       
CONECT   96   62   66                                                       
CONECT   97   67   69                                                       
CONECT   98   68   70                                                       
CONECT   99   20                                                            
CONECT  100   24                                                            
CONECT  101   25                                                            
CONECT  102   26                                                            
CONECT  103   27                                                            
CONECT  104   31                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
CONECT  117   54                                                            
CONECT  118   55                                                            
CONECT  119   56                                                            
CONECT  120   57                                                            
CONECT  121   58                                                            
CONECT  122   59                                                            
CONECT  123   60                                                            
CONECT  124   61                                                            
CONECT  125   62                                                            
CONECT  126   64                                                            
CONECT  127   65                                                            
CONECT  128   66                                                            
CONECT  129   67                                                            
CONECT  130   68                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  268    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₀H₁₁₄O₂₈

Average Mass

1403.6540 Da

Monoisotopic Mass

1402.74966 Da

IUPAC Name

(2R,3R,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-6-{[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-{[(2E,6Z,10Z,14R)-2,6,10,14-tetramethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E,4R,6Z,10Z,14R)-4-hydroxy-2,6,10,14-tetramethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(\[H])CC[C@@](C)(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=C)=C(/C)CC\C([H])=C(/C)CO[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO[C@]3([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(OC(=O)C(\C)=C(/[H])[C@]([H])(O)C\C(C)=C(\[H])CC\C(C)=C(\[H])CC[C@@](C)(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C)[C@@]3([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O

InChI Identifier

InChI=1S/C70H114O28/c1-13-69(11,97-67-57(83)53(79)50(76)45(32-71)92-67)28-18-26-37(4)21-15-20-36(3)23-17-25-40(7)34-88-64-60(86)62(49(75)43(10)90-64)96-66-56(82)55(81)52(78)47(94-66)35-89-65-59(85)61(48(74)42(9)91-65)95-63(87)41(8)31-44(73)30-39(6)24-16-22-38(5)27-19-29-70(12,14-2)98-68-58(84)54(80)51(77)46(33-72)93-68/h13-14,20,24-27,31,42-62,64-68,71-86H,1-2,15-19,21-23,28-30,32-35H2,3-12H3/b36-20-,37-26-,38-27-,39-24-,40-25+,41-31+/t42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,64+,65+,66-,67-,68-,69-,70-/m0/s1

InChI Key

CTMGCBZTYRLGIU-NLWHOFPKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Fatty alcohol
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.75	ChemAxon
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	442.28 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	356.12 m³·mol⁻¹	ChemAxon
Polarizability	148.08 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Capsianoside H (NP0334030)

MOL for NP0334030 (Capsianoside H)

3D MOL for NP0334030 (Capsianoside H)

3D SDF for NP0334030 (Capsianoside H)

3D-SDF for NP0334030 (Capsianoside H)

PDB for NP0334030 (Capsianoside H)

3D PDB for NP0334030 (Capsianoside H)

SMILES for NP0334030 (Capsianoside H)

INCHI for NP0334030 (Capsianoside H)

Structure for NP0334030 (Capsianoside H)

3D Structure for NP0334030 (Capsianoside H)