NP-MRD: Showing NP-Card for Lanatoside B (NP0140956)

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Record Information

Version

2.0

Created at

2022-06-29 22:00:22 UTC

Updated at

2022-06-29 22:00:22 UTC

NP-MRD ID

NP0140956

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lanatoside B

Description

Lanatoside B belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Lanatoside B is found in Digitalis grandiflora, Digitalis lanata, Digitalis purpurea and Digitalis viridiflora. Based on a literature review very few articles have been published on Lanatoside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200002D          

 69 77  0  0  1  0            999 V2000
    6.7602    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966    3.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4769    4.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890    4.8730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8208    4.2423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5405    3.4663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    2.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6329    4.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9132    5.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3814    5.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6617    6.5700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4738    6.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0056    6.0845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7253    5.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8178    6.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7541    7.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2223    8.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5026    8.8978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9708    9.5285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1587    9.3833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8784    8.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4102    7.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662    8.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5344    9.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6268   10.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2511   10.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3147    9.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1299    7.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3178    7.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0375    6.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7859    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693    5.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 24 32  1  1  0  0  0
 22 33  1  1  0  0  0
 21 34  1  1  0  0  0
 12 35  1  1  0  0  0
  4 36  1  1  0  0  0
  3 37  1  1  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 42 44  1  1  0  0  0
 41 45  1  6  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 50 52  1  1  0  0  0
 49 53  1  6  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 54 59  1  0  0  0  0
 58 60  1  6  0  0  0
 60 61  1  0  0  0  0
 57 62  1  1  0  0  0
 56 63  1  6  0  0  0
 55 64  1  1  0  0  0
 48 65  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 40 69  1  6  0  0  0
M  END

     RDKit          3D

145153  0  0  0  0  0  0  0  0999 V2000
   10.3048   -3.7693    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2908   -2.5364   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1443   -2.2803   -1.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2960   -1.5959   -0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2538   -0.3940   -1.1790 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9145   -0.3465   -1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360   -0.1983   -0.8335 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5940   -0.4176   -0.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306302200002D          

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M  END
> <DATABASE_ID>
NP0140956

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](O)C[C@]32O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23,26-34,36-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28+,29-,30+,31+,32+,33+,34-,36+,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1

> <INCHI_KEY>
XVAPNQFQPDAROQ-CAPSWCROSA-N

> <FORMULA>
C49H76O20

> <MOLECULAR_WEIGHT>
985.127

> <EXACT_MASS>
984.492994847

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.167   7.377   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.690   8.825   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.206   9.096   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.199   7.919   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.676   6.471   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.160   6.199   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.668   5.293   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.715   8.190   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      22.238   9.638   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.245  10.816   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.769  12.264   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.284  12.535   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.277  11.358   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      23.754   9.909   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      25.793  11.629   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      23.808  13.984   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      22.815  15.161   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      23.338  16.609   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.345  17.787   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.830  17.516   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.306  16.067   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      21.299  14.890   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      18.790  15.796   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      17.798  16.973   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      19.837  18.693   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      22.869  19.235   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      24.854  16.880   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      20.776  13.441   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      19.260  13.170   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      18.737  11.722   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      18.267  14.348   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      19.729  10.545   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18   35                                             
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25   34                                             
CONECT   22   21   17   23   33                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   21   26                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   26                                                       
CONECT   32   24                                                            
CONECT   33   22                                                            
CONECT   34   21                                                            
CONECT   35   12                                                            
CONECT   36    4                                                            
CONECT   37    3   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   69                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   65                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50                                                            
CONECT   53   49   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56   64                                                  
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58   54                                                       
CONECT   60   58   61                                                       
CONECT   61   60                                                            
CONECT   62   57                                                            
CONECT   63   56                                                            
CONECT   64   55                                                            
CONECT   65   48   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   40                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₇₆O₂₀

Average Mass

985.1270 Da

Monoisotopic Mass

984.49299 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](O)C[C@]32O)C2=CC(=O)OC2)C1

InChI Identifier

InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23,26-34,36-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28+,29-,30+,31+,32+,33+,34-,36+,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1

InChI Key

XVAPNQFQPDAROQ-CAPSWCROSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Digitalis grandiflora	LOTUS Database	35616633
Digitalis lanata	LOTUS Database	35616633
Digitalis purpurea	LOTUS Database	35616633
Digitalis viridiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
Oligosaccharide
14-hydroxysteroid
Hydroxysteroid
16-beta-hydroxysteroid
16-hydroxysteroid
O-glycosyl compound
Glycosyl compound
2-furanone
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Enoate ester
Cyclic alcohol
Dihydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Acetal
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

65480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72604

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lanatoside B (NP0140956)

MOL for NP0140956 (Lanatoside B)

3D MOL for NP0140956 (Lanatoside B)

3D SDF for NP0140956 (Lanatoside B)

3D-SDF for NP0140956 (Lanatoside B)

PDB for NP0140956 (Lanatoside B)

3D PDB for NP0140956 (Lanatoside B)

SMILES for NP0140956 (Lanatoside B)

INCHI for NP0140956 (Lanatoside B)

Structure for NP0140956 (Lanatoside B)

3D Structure for NP0140956 (Lanatoside B)