Np mrd loader

Showing NP-Card for glaucaside A (NP0040659)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-06-20 22:45:44 UTC
Updated at2021-06-30 00:14:41 UTC
NP-MRD IDNP0040659
Secondary Accession NumbersNone
Natural Product Identification
Common Nameglaucaside A
Provided ByJEOL DatabaseJEOL Logo
Description glaucaside A is found in Atriplex glauca L. var. ifiniensis. glaucaside A was first documented in 2011 (Jabrane, A., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0040659 (glaucaside A)


  Mrv1652306212100453D          

124131  0  0  0  0            999 V2000
   -5.3382    3.8163   -4.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    4.0240   -5.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6378    5.5487   -5.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    3.3829   -4.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4878    3.3450   -4.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2956    2.6367   -5.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1932    2.9159   -6.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7546    2.8916   -4.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    2.7267   -3.8293 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0965    3.5337   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    3.0115   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    1.5192   -1.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8313    1.1044   -0.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2494    1.5958   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    1.7728    1.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1927    1.2314    2.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0622   -0.2827    2.5782 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8831   -0.7019    3.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -1.1336    4.8214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5561   -0.0236    5.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    0.8534    6.0899 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4698    0.1396    7.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4869    1.0466    7.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -1.0739    6.3732 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0876   -0.6147    5.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -1.9794    5.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3120   -2.6181    6.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -3.9917    6.5049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -4.0896    5.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -5.4340    5.0072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0270   -5.4014    3.7082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4210   -6.7076    3.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -6.0784    6.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2389   -7.4622    5.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -5.9967    7.4503 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0624   -6.5168    8.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -4.5617    7.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1870   -4.5552    8.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -4.4014   10.3540 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.6908   -4.0066   11.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -3.6503   10.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -5.9174   10.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -1.0595    1.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0729   -2.5438    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -1.0707    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -0.4576    0.0601 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9101   -1.2223   -1.2649 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8998   -0.7960   -2.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8651    0.7323   -2.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1942    1.0522   -3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    1.1780   -3.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7400    0.8815   -2.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    0.4009   -4.8357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5256    1.0986   -5.8357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3671    0.4910   -7.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    3.2799   -7.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6529    3.3362   -6.6086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4011    4.0130   -7.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    2.7505   -4.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195    4.2640   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    4.2715   -5.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    6.0118   -4.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    5.8000   -5.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    6.0313   -5.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    2.3844   -3.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    3.9351   -3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    4.4045   -4.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    3.9132   -6.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    2.1867   -6.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    4.6158   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    3.7015   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.2211   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    2.5350   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    0.8699   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    1.8133    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    1.6331    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    2.8554    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    1.7148    3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    1.5244    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -0.5044    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7620    4.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    1.6422    6.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    1.3658    5.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -0.1920    7.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    0.9255    6.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -1.6320    7.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -0.4269    4.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -2.7222    5.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -4.5214    6.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -6.0247    4.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -4.7456    3.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -5.0043    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -6.6326    2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -5.5660    6.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -7.5442    4.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -6.6542    7.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -7.3113    8.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -3.9357    7.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -6.2440   10.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -2.6488    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -2.9481    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -3.1899    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -1.6663    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -0.0760    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -1.5158    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.6283    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -1.1179   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -2.2962   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3386   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.1676   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.5004   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    2.1085   -3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    0.7642   -4.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    1.7209   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    0.6408   -3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.0102   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    0.2603   -5.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -0.6221   -4.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    0.9009   -5.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -0.4719   -7.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325    4.2982   -7.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    2.7494   -7.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    2.3139   -6.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    3.5467   -8.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 22 21  1  0  0  0  0
  6 56  1  6  0  0  0
 56 57  1  0  0  0  0
 57  2  1  0  0  0  0
  2  4  1  0  0  0  0
 17 18  1  0  0  0  0
 21 20  1  0  0  0  0
 13 14  1  6  0  0  0
 20 19  1  0  0  0  0
 49 50  1  6  0  0  0
 22 23  1  0  0  0  0
 43 44  1  1  0  0  0
 13 12  1  0  0  0  0
 43 45  1  0  0  0  0
 46 47  1  0  0  0  0
  2  1  1  1  0  0  0
  4  5  1  0  0  0  0
 47 48  1  0  0  0  0
  2  3  1  0  0  0  0
 48 49  1  0  0  0  0
 51 52  1  1  0  0  0
 12 49  1  0  0  0  0
 46106  1  1  0  0  0
 24 25  1  0  0  0  0
 12 72  1  1  0  0  0
 26 27  1  0  0  0  0
  5 67  1  6  0  0  0
  9  8  1  6  0  0  0
 16 17  1  0  0  0  0
 57 58  1  0  0  0  0
 12 11  1  0  0  0  0
 54 55  1  0  0  0  0
 49 51  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 51  1  0  0  0  0
 19 26  1  0  0  0  0
 26 24  1  0  0  0  0
 24 22  1  0  0  0  0
  9  5  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 28 37  1  0  0  0  0
 37 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 54  6  1  0  0  0  0
 31 32  1  0  0  0  0
  5  6  1  0  0  0  0
 39 38  1  6  0  0  0
 16 15  1  0  0  0  0
 39 42  1  0  0  0  0
 17 43  1  0  0  0  0
 39 40  2  0  0  0  0
 43 46  1  0  0  0  0
 39 41  2  0  0  0  0
 19 18  1  0  0  0  0
 30 31  1  0  0  0  0
 28 27  1  0  0  0  0
 23 85  1  0  0  0  0
 19 81  1  6  0  0  0
 22 84  1  1  0  0  0
 24 86  1  1  0  0  0
 25 87  1  0  0  0  0
 26 88  1  6  0  0  0
 21 82  1  0  0  0  0
 21 83  1  0  0  0  0
 16 78  1  0  0  0  0
 16 79  1  0  0  0  0
 17 80  1  1  0  0  0
 15 76  1  0  0  0  0
 15 77  1  0  0  0  0
 47107  1  0  0  0  0
 47108  1  0  0  0  0
 48109  1  0  0  0  0
 48110  1  0  0  0  0
 10 70  1  0  0  0  0
 11 71  1  0  0  0  0
 53117  1  0  0  0  0
 53118  1  0  0  0  0
 54119  1  1  0  0  0
 56121  1  0  0  0  0
 56122  1  0  0  0  0
 57123  1  1  0  0  0
  4 65  1  0  0  0  0
  4 66  1  0  0  0  0
 14 73  1  0  0  0  0
 14 74  1  0  0  0  0
 14 75  1  0  0  0  0
 50111  1  0  0  0  0
 50112  1  0  0  0  0
 50113  1  0  0  0  0
 44100  1  0  0  0  0
 44101  1  0  0  0  0
 44102  1  0  0  0  0
 45103  1  0  0  0  0
 45104  1  0  0  0  0
 45105  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  3 64  1  0  0  0  0
 52114  1  0  0  0  0
 52115  1  0  0  0  0
 52116  1  0  0  0  0
 58124  1  0  0  0  0
 55120  1  0  0  0  0
  7 68  1  0  0  0  0
  7 69  1  0  0  0  0
 28 89  1  6  0  0  0
 33 94  1  1  0  0  0
 34 95  1  0  0  0  0
 35 96  1  6  0  0  0
 36 97  1  0  0  0  0
 37 98  1  1  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
 30 90  1  6  0  0  0
 32 93  1  0  0  0  0
 42 99  1  0  0  0  0
M  END
Download

3D MOL for NP0040659 (glaucaside A)

     RDKit          3D

124131  0  0  0  0  0  0  0  0999 V2000
   -5.3382    3.8163   -4.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    4.0240   -5.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6378    5.5487   -5.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    3.3829   -4.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    3.3450   -4.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2956    2.6367   -5.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1932    2.9159   -6.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    2.8916   -4.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    2.7267   -3.8293 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0965    3.5337   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    3.0115   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    1.5192   -1.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8313    1.1044   -0.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2494    1.5958   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    1.7728    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    1.2314    2.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622   -0.2827    2.5782 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8831   -0.7019    3.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -1.1336    4.8214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5561   -0.0236    5.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    0.8534    6.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    0.1396    7.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4869    1.0466    7.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -1.0739    6.3732 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0876   -0.6147    5.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -1.9794    5.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3120   -2.6181    6.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -3.9917    6.5049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -4.0896    5.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -5.4340    5.0072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0270   -5.4014    3.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -6.7076    3.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -6.0784    6.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2389   -7.4622    5.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -5.9967    7.4503 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0624   -6.5168    8.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -4.5617    7.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1870   -4.5552    8.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -4.4014   10.3540 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.6908   -4.0066   11.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -3.6503   10.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -5.9174   10.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -1.0595    1.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0729   -2.5438    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -1.0707    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -0.4576    0.0601 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9101   -1.2223   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.7960   -2.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    0.7323   -2.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1942    1.0522   -3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    1.1780   -3.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7400    0.8815   -2.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    0.4009   -4.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    1.0986   -5.8357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3671    0.4910   -7.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    3.2799   -7.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    3.3362   -6.6086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4011    4.0130   -7.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    2.7505   -4.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195    4.2640   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    4.2715   -5.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    6.0118   -4.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    5.8000   -5.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    6.0313   -5.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    2.3844   -3.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    3.9351   -3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    4.4045   -4.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    3.9132   -6.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    2.1867   -6.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    4.6158   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    3.7015   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.2211   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    2.5350   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    0.8699   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    1.8133    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    1.6331    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    2.8554    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    1.7148    3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    1.5244    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -0.5044    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7620    4.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    1.6422    6.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    1.3658    5.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -0.1920    7.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    0.9255    6.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -1.6320    7.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -0.4269    4.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -2.7222    5.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -4.5214    6.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -6.0247    4.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -4.7456    3.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -5.0043    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -6.6326    2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -5.5660    6.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -7.5442    4.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -6.6542    7.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -7.3113    8.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -3.9357    7.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -6.2440   10.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -2.6488    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -2.9481    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -3.1899    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -1.6663    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -0.0760    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -1.5158    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.6283    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -1.1179   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -2.2962   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3386   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.1676   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.5004   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    2.1085   -3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    0.7642   -4.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    1.7209   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    0.6408   -3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.0102   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    0.2603   -5.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -0.6221   -4.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    0.9009   -5.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -0.4719   -7.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325    4.2982   -7.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    2.7494   -7.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    2.3139   -6.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    3.5467   -8.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0
 13 46  1  0
 22 21  1  0
  6 56  1  6
 56 57  1  0
 57  2  1  0
  2  4  1  0
 17 18  1  0
 21 20  1  0
 13 14  1  6
 20 19  1  0
 49 50  1  6
 22 23  1  0
 43 44  1  1
 13 12  1  0
 43 45  1  0
 46 47  1  0
  2  1  1  1
  4  5  1  0
 47 48  1  0
  2  3  1  0
 48 49  1  0
 51 52  1  1
 12 49  1  0
 46106  1  1
 24 25  1  0
 12 72  1  1
 26 27  1  0
  5 67  1  6
  9  8  1  6
 16 17  1  0
 57 58  1  0
 12 11  1  0
 54 55  1  0
 49 51  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 10 11  2  0
  9 51  1  0
 19 26  1  0
 26 24  1  0
 24 22  1  0
  9  5  1  0
 51 53  1  0
 53 54  1  0
 28 37  1  0
 37 35  1  0
 35 33  1  0
 33 30  1  0
 30 29  1  0
 29 28  1  0
 33 34  1  0
 35 36  1  0
 37 38  1  0
 54  6  1  0
 31 32  1  0
  5  6  1  0
 39 38  1  6
 16 15  1  0
 39 42  1  0
 17 43  1  0
 39 40  2  0
 43 46  1  0
 39 41  2  0
 19 18  1  0
 30 31  1  0
 28 27  1  0
 23 85  1  0
 19 81  1  6
 22 84  1  1
 24 86  1  1
 25 87  1  0
 26 88  1  6
 21 82  1  0
 21 83  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  1
 15 76  1  0
 15 77  1  0
 47107  1  0
 47108  1  0
 48109  1  0
 48110  1  0
 10 70  1  0
 11 71  1  0
 53117  1  0
 53118  1  0
 54119  1  1
 56121  1  0
 56122  1  0
 57123  1  1
  4 65  1  0
  4 66  1  0
 14 73  1  0
 14 74  1  0
 14 75  1  0
 50111  1  0
 50112  1  0
 50113  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
 52114  1  0
 52115  1  0
 52116  1  0
 58124  1  0
 55120  1  0
  7 68  1  0
  7 69  1  0
 28 89  1  6
 33 94  1  1
 34 95  1  0
 35 96  1  6
 36 97  1  0
 37 98  1  1
 31 91  1  0
 31 92  1  0
 30 90  1  6
 32 93  1  0
 42 99  1  0
M  END
Download

3D SDF for NP0040659 (glaucaside A)


  Mrv1652306212100453D          

124131  0  0  0  0            999 V2000
   -5.3382    3.8163   -4.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    4.0240   -5.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6378    5.5487   -5.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    3.3829   -4.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4878    3.3450   -4.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2956    2.6367   -5.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1932    2.9159   -6.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7546    2.8916   -4.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    2.7267   -3.8293 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0965    3.5337   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    3.0115   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    1.5192   -1.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8313    1.1044   -0.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2494    1.5958   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    1.7728    1.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1927    1.2314    2.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0622   -0.2827    2.5782 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8831   -0.7019    3.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -1.1336    4.8214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5561   -0.0236    5.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    0.8534    6.0899 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4698    0.1396    7.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4869    1.0466    7.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -1.0739    6.3732 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0876   -0.6147    5.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -1.9794    5.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3120   -2.6181    6.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -3.9917    6.5049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -4.0896    5.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -5.4340    5.0072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0270   -5.4014    3.7082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4210   -6.7076    3.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -6.0784    6.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2389   -7.4622    5.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -5.9967    7.4503 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0624   -6.5168    8.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -4.5617    7.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1870   -4.5552    8.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -4.4014   10.3540 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.6908   -4.0066   11.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -3.6503   10.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -5.9174   10.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -1.0595    1.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0729   -2.5438    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -1.0707    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -0.4576    0.0601 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9101   -1.2223   -1.2649 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8998   -0.7960   -2.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8651    0.7323   -2.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1942    1.0522   -3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    1.1780   -3.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7400    0.8815   -2.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    0.4009   -4.8357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5256    1.0986   -5.8357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3671    0.4910   -7.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    3.2799   -7.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6529    3.3362   -6.6086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4011    4.0130   -7.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    2.7505   -4.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195    4.2640   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    4.2715   -5.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    6.0118   -4.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    5.8000   -5.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    6.0313   -5.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    2.3844   -3.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    3.9351   -3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    4.4045   -4.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    3.9132   -6.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    2.1867   -6.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    4.6158   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    3.7015   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.2211   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    2.5350   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    0.8699   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    1.8133    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    1.6331    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    2.8554    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    1.7148    3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    1.5244    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -0.5044    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7620    4.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    1.6422    6.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    1.3658    5.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -0.1920    7.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    0.9255    6.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -1.6320    7.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -0.4269    4.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -2.7222    5.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -4.5214    6.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -6.0247    4.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -4.7456    3.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -5.0043    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -6.6326    2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -5.5660    6.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -7.5442    4.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -6.6542    7.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -7.3113    8.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -3.9357    7.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -6.2440   10.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -2.6488    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -2.9481    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -3.1899    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -1.6663    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -0.0760    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -1.5158    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.6283    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -1.1179   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -2.2962   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3386   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.1676   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.5004   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    2.1085   -3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    0.7642   -4.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    1.7209   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    0.6408   -3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.0102   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    0.2603   -5.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -0.6221   -4.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    0.9009   -5.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -0.4719   -7.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325    4.2982   -7.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    2.7494   -7.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    2.3139   -6.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    3.5467   -8.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 22 21  1  0  0  0  0
  6 56  1  6  0  0  0
 56 57  1  0  0  0  0
 57  2  1  0  0  0  0
  2  4  1  0  0  0  0
 17 18  1  0  0  0  0
 21 20  1  0  0  0  0
 13 14  1  6  0  0  0
 20 19  1  0  0  0  0
 49 50  1  6  0  0  0
 22 23  1  0  0  0  0
 43 44  1  1  0  0  0
 13 12  1  0  0  0  0
 43 45  1  0  0  0  0
 46 47  1  0  0  0  0
  2  1  1  1  0  0  0
  4  5  1  0  0  0  0
 47 48  1  0  0  0  0
  2  3  1  0  0  0  0
 48 49  1  0  0  0  0
 51 52  1  1  0  0  0
 12 49  1  0  0  0  0
 46106  1  1  0  0  0
 24 25  1  0  0  0  0
 12 72  1  1  0  0  0
 26 27  1  0  0  0  0
  5 67  1  6  0  0  0
  9  8  1  6  0  0  0
 16 17  1  0  0  0  0
 57 58  1  0  0  0  0
 12 11  1  0  0  0  0
 54 55  1  0  0  0  0
 49 51  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 51  1  0  0  0  0
 19 26  1  0  0  0  0
 26 24  1  0  0  0  0
 24 22  1  0  0  0  0
  9  5  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 28 37  1  0  0  0  0
 37 35  1  0  0  0  0
 35 33  1  0  0  0  0
 33 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 54  6  1  0  0  0  0
 31 32  1  0  0  0  0
  5  6  1  0  0  0  0
 39 38  1  6  0  0  0
 16 15  1  0  0  0  0
 39 42  1  0  0  0  0
 17 43  1  0  0  0  0
 39 40  2  0  0  0  0
 43 46  1  0  0  0  0
 39 41  2  0  0  0  0
 19 18  1  0  0  0  0
 30 31  1  0  0  0  0
 28 27  1  0  0  0  0
 23 85  1  0  0  0  0
 19 81  1  6  0  0  0
 22 84  1  1  0  0  0
 24 86  1  1  0  0  0
 25 87  1  0  0  0  0
 26 88  1  6  0  0  0
 21 82  1  0  0  0  0
 21 83  1  0  0  0  0
 16 78  1  0  0  0  0
 16 79  1  0  0  0  0
 17 80  1  1  0  0  0
 15 76  1  0  0  0  0
 15 77  1  0  0  0  0
 47107  1  0  0  0  0
 47108  1  0  0  0  0
 48109  1  0  0  0  0
 48110  1  0  0  0  0
 10 70  1  0  0  0  0
 11 71  1  0  0  0  0
 53117  1  0  0  0  0
 53118  1  0  0  0  0
 54119  1  1  0  0  0
 56121  1  0  0  0  0
 56122  1  0  0  0  0
 57123  1  1  0  0  0
  4 65  1  0  0  0  0
  4 66  1  0  0  0  0
 14 73  1  0  0  0  0
 14 74  1  0  0  0  0
 14 75  1  0  0  0  0
 50111  1  0  0  0  0
 50112  1  0  0  0  0
 50113  1  0  0  0  0
 44100  1  0  0  0  0
 44101  1  0  0  0  0
 44102  1  0  0  0  0
 45103  1  0  0  0  0
 45104  1  0  0  0  0
 45105  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  3 64  1  0  0  0  0
 52114  1  0  0  0  0
 52115  1  0  0  0  0
 52116  1  0  0  0  0
 58124  1  0  0  0  0
 55120  1  0  0  0  0
  7 68  1  0  0  0  0
  7 69  1  0  0  0  0
 28 89  1  6  0  0  0
 33 94  1  1  0  0  0
 34 95  1  0  0  0  0
 35 96  1  6  0  0  0
 36 97  1  0  0  0  0
 37 98  1  1  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
 30 90  1  6  0  0  0
 32 93  1  0  0  0  0
 42 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])=C([H])[C@]67OC([H])([H])[C@@]8(C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]68[H])[C@@]([H])(O[H])C([H])([H])[C@@]7(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O16S/c1-35(2)14-24-40(16-25(35)44)19-53-41(24)13-9-23-37(5)11-10-27(36(3,4)22(37)8-12-38(23,6)39(41,7)15-26(40)45)55-33-31(28(46)20(43)18-52-33)56-34-32(57-58(49,50)51)30(48)29(47)21(17-42)54-34/h9,13,20-34,42-48H,8,10-12,14-19H2,1-7H3,(H,49,50,51)/t20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,37-,38+,39-,40+,41-/m0/s1

> <INCHI_KEY>
IJMXOXZXINZVBR-CNFJDWCISA-N

> <FORMULA>
C41H66O16S

> <MOLECULAR_WEIGHT>
847.02

> <EXACT_MASS>
846.407157219

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
89.56536111570196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
-0.6916228653837863

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.445839114979968

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8940805516510082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.933385060420922

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
203.6225000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0040659 (glaucaside A)

     RDKit          3D

124131  0  0  0  0  0  0  0  0999 V2000
   -5.3382    3.8163   -4.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    4.0240   -5.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6378    5.5487   -5.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    3.3829   -4.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    3.3450   -4.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2956    2.6367   -5.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1932    2.9159   -6.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    2.8916   -4.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    2.7267   -3.8293 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0965    3.5337   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    3.0115   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    1.5192   -1.2442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8313    1.1044   -0.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2494    1.5958   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    1.7728    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    1.2314    2.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622   -0.2827    2.5782 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8831   -0.7019    3.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -1.1336    4.8214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5561   -0.0236    5.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    0.8534    6.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    0.1396    7.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4869    1.0466    7.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -1.0739    6.3732 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0876   -0.6147    5.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -1.9794    5.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3120   -2.6181    6.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -3.9917    6.5049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -4.0896    5.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -5.4340    5.0072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0270   -5.4014    3.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -6.7076    3.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -6.0784    6.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2389   -7.4622    5.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -5.9967    7.4503 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0624   -6.5168    8.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -4.5617    7.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1870   -4.5552    8.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -4.4014   10.3540 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.6908   -4.0066   11.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -3.6503   10.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -5.9174   10.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -1.0595    1.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0729   -2.5438    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -1.0707    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -0.4576    0.0601 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9101   -1.2223   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.7960   -2.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    0.7323   -2.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1942    1.0522   -3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    1.1780   -3.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7400    0.8815   -2.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    0.4009   -4.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    1.0986   -5.8357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3671    0.4910   -7.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    3.2799   -7.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    3.3362   -6.6086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4011    4.0130   -7.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    2.7505   -4.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195    4.2640   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    4.2715   -5.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    6.0118   -4.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    5.8000   -5.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    6.0313   -5.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    2.3844   -3.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    3.9351   -3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    4.4045   -4.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    3.9132   -6.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    2.1867   -6.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    4.6158   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    3.7015   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.2211   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    2.5350   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    0.8699   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    1.8133    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    1.6331    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    2.8554    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    1.7148    3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    1.5244    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -0.5044    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7620    4.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    1.6422    6.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    1.3658    5.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -0.1920    7.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    0.9255    6.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -1.6320    7.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -0.4269    4.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -2.7222    5.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -4.5214    6.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -6.0247    4.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -4.7456    3.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -5.0043    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -6.6326    2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -5.5660    6.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -7.5442    4.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -6.6542    7.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -7.3113    8.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -3.9357    7.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -6.2440   10.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -2.6488    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -2.9481    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -3.1899    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -1.6663    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -0.0760    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -1.5158    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.6283    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -1.1179   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -2.2962   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3386   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.1676   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.5004   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    2.1085   -3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    0.7642   -4.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    1.7209   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    0.6408   -3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.0102   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    0.2603   -5.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -0.6221   -4.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    0.9009   -5.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -0.4719   -7.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325    4.2982   -7.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    2.7494   -7.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    2.3139   -6.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    3.5467   -8.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0
 13 46  1  0
 22 21  1  0
  6 56  1  6
 56 57  1  0
 57  2  1  0
  2  4  1  0
 17 18  1  0
 21 20  1  0
 13 14  1  6
 20 19  1  0
 49 50  1  6
 22 23  1  0
 43 44  1  1
 13 12  1  0
 43 45  1  0
 46 47  1  0
  2  1  1  1
  4  5  1  0
 47 48  1  0
  2  3  1  0
 48 49  1  0
 51 52  1  1
 12 49  1  0
 46106  1  1
 24 25  1  0
 12 72  1  1
 26 27  1  0
  5 67  1  6
  9  8  1  6
 16 17  1  0
 57 58  1  0
 12 11  1  0
 54 55  1  0
 49 51  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 10 11  2  0
  9 51  1  0
 19 26  1  0
 26 24  1  0
 24 22  1  0
  9  5  1  0
 51 53  1  0
 53 54  1  0
 28 37  1  0
 37 35  1  0
 35 33  1  0
 33 30  1  0
 30 29  1  0
 29 28  1  0
 33 34  1  0
 35 36  1  0
 37 38  1  0
 54  6  1  0
 31 32  1  0
  5  6  1  0
 39 38  1  6
 16 15  1  0
 39 42  1  0
 17 43  1  0
 39 40  2  0
 43 46  1  0
 39 41  2  0
 19 18  1  0
 30 31  1  0
 28 27  1  0
 23 85  1  0
 19 81  1  6
 22 84  1  1
 24 86  1  1
 25 87  1  0
 26 88  1  6
 21 82  1  0
 21 83  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  1
 15 76  1  0
 15 77  1  0
 47107  1  0
 47108  1  0
 48109  1  0
 48110  1  0
 10 70  1  0
 11 71  1  0
 53117  1  0
 53118  1  0
 54119  1  1
 56121  1  0
 56122  1  0
 57123  1  1
  4 65  1  0
  4 66  1  0
 14 73  1  0
 14 74  1  0
 14 75  1  0
 50111  1  0
 50112  1  0
 50113  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
 52114  1  0
 52115  1  0
 52116  1  0
 58124  1  0
 55120  1  0
  7 68  1  0
  7 69  1  0
 28 89  1  6
 33 94  1  1
 34 95  1  0
 35 96  1  6
 36 97  1  0
 37 98  1  1
 31 91  1  0
 31 92  1  0
 30 90  1  6
 32 93  1  0
 42 99  1  0
M  END
Download

PDB for NP0040659 (glaucaside A)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.338   3.816  -4.783  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.873   4.024  -5.225  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.638   5.549  -5.307  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.939   3.383  -4.154  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.488   3.345  -4.622  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.296   2.637  -5.962  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.193   2.916  -6.148  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.755   2.892  -4.814  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.321   2.727  -3.829  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.097   3.534  -2.626  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.583   3.011  -1.485  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.772   1.519  -1.244  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.831   1.104  -0.134  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.249   1.596  -0.503  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.439   1.773   1.221  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.193   1.231   2.433  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.062  -0.283   2.578  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.883  -0.702   3.680  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.129  -1.134   4.821  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.556  -0.024   5.515  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.524   0.853   6.090  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.470   0.140   7.052  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.487   1.047   7.489  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.116  -1.074   6.373  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.088  -0.615   5.412  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.058  -1.979   5.729  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.312  -2.618   6.776  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.018  -3.992   6.505  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.208  -4.090   5.334  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.845  -5.434   5.007  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.027  -5.401   3.708  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.421  -6.708   3.358  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.048  -6.078   6.153  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.239  -7.462   5.927  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.854  -5.997   7.450  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.062  -6.517   8.540  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.291  -4.562   7.737  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.187  -4.555   8.848  0.00  0.00           O+0
HETATM   39  S   UNK     0       1.598  -4.401  10.354  0.00  0.00           S+0
HETATM   40  O   UNK     0       2.691  -4.007  11.213  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.364  -3.650  10.306  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.208  -5.917  10.731  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.486  -1.060   1.291  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.073  -2.544   1.501  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.019  -1.071   1.115  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.708  -0.458   0.060  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.910  -1.222  -1.265  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.900  -0.796  -2.341  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.865   0.732  -2.618  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.194   1.052  -3.374  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.439   1.178  -3.497  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.740   0.882  -2.677  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.573   0.401  -4.836  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.526   1.099  -5.836  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.367   0.491  -7.118  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.178   3.280  -7.038  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.653   3.336  -6.609  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.401   4.013  -7.617  0.00  0.00           O+0
HETATM   59  H   UNK     0      -5.583   2.751  -4.712  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.519   4.264  -3.799  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.040   4.271  -5.490  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.735   6.012  -4.318  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.646   5.800  -5.692  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.370   6.031  -5.964  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.325   2.384  -3.958  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.009   3.935  -3.209  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.218   4.404  -4.768  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.387   3.913  -6.558  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.714   2.187  -6.776  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.034   4.616  -2.716  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.844   3.701  -0.687  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.179   1.221  -0.779  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.219   2.535  -1.065  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.811   0.870  -1.092  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.864   1.813   0.374  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.364   1.633   1.401  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.605   2.855   1.180  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.790   1.715   3.331  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.248   1.524   2.414  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.004  -0.504   2.780  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.296  -1.762   4.492  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.984   1.642   6.626  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.083   1.366   5.298  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.906  -0.192   7.931  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.237   0.926   6.872  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.683  -1.632   7.128  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.612  -0.427   4.574  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.582  -2.722   5.112  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.968  -4.521   6.350  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.751  -6.025   4.817  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.844  -4.746   3.815  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.639  -5.004   2.891  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.846  -6.633   2.483  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.913  -5.566   6.291  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.498  -7.544   4.981  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.732  -6.654   7.396  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.377  -7.311   8.155  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.415  -3.936   7.947  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.580  -6.244  10.040  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.983  -2.649   1.548  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.482  -2.948   2.433  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.442  -3.190   0.698  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.502  -1.666   1.899  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.461  -0.076   1.175  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.313  -1.516   0.159  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.647  -0.628   0.313  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.935  -1.118  -1.630  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.762  -2.296  -1.113  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.127  -1.339  -3.268  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.076  -1.168  -2.020  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.050   0.500  -2.984  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.470   2.108  -3.324  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.152   0.764  -4.427  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.029   1.721  -2.037  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.591   0.641  -3.318  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.652   0.010  -2.026  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.395   0.260  -5.326  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.930  -0.622  -4.656  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.559   0.901  -5.537  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.455  -0.472  -7.006  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.833   4.298  -7.260  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.089   2.749  -7.994  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.048   2.314  -6.564  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.250   3.547  -8.457  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2   57    4    1    3                                             
CONECT    3    2   62   63   64                                             
CONECT    4    2    5   65   66                                             
CONECT    5    4   67    9    6                                             
CONECT    6   56    7   54    5                                             
CONECT    7    6    8   68   69                                             
CONECT    8    9    7                                                       
CONECT    9    8   10   51    5                                             
CONECT   10    9   11   70                                                  
CONECT   11   12   10   71                                                  
CONECT   12   13   49   72   11                                             
CONECT   13   15   46   14   12                                             
CONECT   14   13   73   74   75                                             
CONECT   15   13   16   76   77                                             
CONECT   16   17   15   78   79                                             
CONECT   17   18   16   43   80                                             
CONECT   18   17   19                                                       
CONECT   19   20   26   18   81                                             
CONECT   20   21   19                                                       
CONECT   21   22   20   82   83                                             
CONECT   22   21   23   24   84                                             
CONECT   23   22   85                                                       
CONECT   24   25   26   22   86                                             
CONECT   25   24   87                                                       
CONECT   26   27   19   24   88                                             
CONECT   27   26   28                                                       
CONECT   28   37   29   27   89                                             
CONECT   29   30   28                                                       
CONECT   30   33   29   31   90                                             
CONECT   31   32   30   91   92                                             
CONECT   32   31   93                                                       
CONECT   33   35   30   34   94                                             
CONECT   34   33   95                                                       
CONECT   35   37   33   36   96                                             
CONECT   36   35   97                                                       
CONECT   37   28   35   38   98                                             
CONECT   38   37   39                                                       
CONECT   39   38   42   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   99                                                       
CONECT   43   44   45   17   46                                             
CONECT   44   43  100  101  102                                             
CONECT   45   43  103  104  105                                             
CONECT   46   13   47  106   43                                             
CONECT   47   46   48  107  108                                             
CONECT   48   47   49  109  110                                             
CONECT   49   50   48   12   51                                             
CONECT   50   49  111  112  113                                             
CONECT   51   52   49    9   53                                             
CONECT   52   51  114  115  116                                             
CONECT   53   51   54  117  118                                             
CONECT   54   55   53    6  119                                             
CONECT   55   54  120                                                       
CONECT   56    6   57  121  122                                             
CONECT   57   56    2   58  123                                             
CONECT   58   57  124                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    7                                                            
CONECT   69    7                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   14                                                            
CONECT   74   14                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   15                                                            
CONECT   78   16                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   19                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   28                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   42                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   47                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   50                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
CONECT  121   56                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  262    0
END
Download

3D PDB for NP0040659 (glaucaside A)

Download
SMILES for NP0040659 (glaucaside A)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])=C([H])[C@]67OC([H])([H])[C@@]8(C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]68[H])[C@@]([H])(O[H])C([H])([H])[C@@]7(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Download
INCHI for NP0040659 (glaucaside A)
InChI=1S/C41H66O16S/c1-35(2)14-24-40(16-25(35)44)19-53-41(24)13-9-23-37(5)11-10-27(36(3,4)22(37)8-12-38(23,6)39(41,7)15-26(40)45)55-33-31(28(46)20(43)18-52-33)56-34-32(57-58(49,50)51)30(48)29(47)21(17-42)54-34/h9,13,20-34,42-48H,8,10-12,14-19H2,1-7H3,(H,49,50,51)/t20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,37-,38+,39-,40+,41-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC41H66O16S
Average Mass847.0200 Da
Monoisotopic Mass846.40716 Da
IUPAC Name[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
Traditional Name[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-2-{[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])=C([H])[C@]67OC([H])([H])[C@@]8(C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]68[H])[C@@]([H])(O[H])C([H])([H])[C@@]7(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C41H66O16S/c1-35(2)14-24-40(16-25(35)44)19-53-41(24)13-9-23-37(5)11-10-27(36(3,4)22(37)8-12-38(23,6)39(41,7)15-26(40)45)55-33-31(28(46)20(43)18-52-33)56-34-32(57-58(49,50)51)30(48)29(47)21(17-42)54-34/h9,13,20-34,42-48H,8,10-12,14-19H2,1-7H3,(H,49,50,51)/t20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,37-,38+,39-,40+,41-/m0/s1
InChI KeyIJMXOXZXINZVBR-CNFJDWCISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Atriplex glauca L. var. ifiniensisJEOL database
    • Jabrane, A., et al, Magn. Reson. Chem. 49, 83 (2011)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.86ALOGPS
logP-0.69ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area251.36 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity203.62 m³·mol⁻¹ChemAxon
Polarizability89.57 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Jabrane, A., et al. (2011). Jabrane, A., et al, Magn. Reson. Chem. 49, 83 (2011). Mag. Reson. Chem..