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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:45:35 UTC

Update Date

2021-09-14 15:18:05 UTC

HMDB ID

HMDB0041879

Secondary Accession Numbers

HMDB41879

Metabolite Identification

Common Name

Dihydrodigoxin

Description

Dihydrodigoxin 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. Based on a literature review a small amount of articles have been published on Dihydrodigoxin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652304062013062D          

 55 62  0  0  0  0            999 V2000
    3.4312    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    5.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    7.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918    6.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    6.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676    6.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    7.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600    6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    7.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    7.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    6.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    8.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    7.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    6.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    6.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994    5.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161    7.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433    4.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23  6  1  0  0  0  0
 23 13  1  0  0  0  0
 24  8  1  0  0  0  0
 24 13  1  0  0  0  0
 25  9  1  0  0  0  0
 25 22  1  0  0  0  0
 26  7  1  0  0  0  0
 27 14  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 14  1  0  0  0  0
 32 12  1  0  0  0  0
 33 16  1  0  0  0  0
 34 15  1  0  0  0  0
 35 17  1  0  0  0  0
 36 19  1  0  0  0  0
 36 28  1  0  0  0  0
 37 20  1  0  0  0  0
 37 29  1  0  0  0  0
 38 21  1  0  0  0  0
 38 30  1  0  0  0  0
 39  4  1  0  0  0  0
 39 10  1  0  0  0  0
 39 23  1  0  0  0  0
 39 27  1  0  0  0  0
 40  5  1  0  0  0  0
 40 25  1  0  0  0  0
 40 31  1  0  0  0  0
 41 11  1  0  0  0  0
 41 26  1  0  0  0  0
 41 40  1  0  0  0  0
 42 28  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  2  0  0  0  0
 47 36  1  0  0  0  0
 48 41  1  0  0  0  0
 49 18  1  0  0  0  0
 49 32  1  0  0  0  0
 50 19  1  0  0  0  0
 50 34  1  0  0  0  0
 51 20  1  0  0  0  0
 51 33  1  0  0  0  0
 52 21  1  0  0  0  0
 52 35  1  0  0  0  0
 53 24  1  0  0  0  0
 53 33  1  0  0  0  0
 54 34  1  0  0  0  0
 54 38  1  0  0  0  0
 55 35  1  0  0  0  0
 55 37  1  0  0  0  0
M  END

HMDB0041879
     RDKit          3D
Dihydrodigoxin
121128  0  0  0  0  0  0  0  0999 V2000
   12.4920   -2.9923   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720   -2.5335   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5813   -2.1945   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2328   -0.9415    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9231   -0.6034   -0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037   -0.0929    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    1.3682    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727    1.9211    1.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5621    1.3259   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874    0.6345    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    1.5107    1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    1.1500    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.8356    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    2.0944    2.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    0.1679    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849    1.0735    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    1.3542    0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    0.7045   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.2338    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    0.6102    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    0.9539    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296    2.4232    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    0.9056   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    1.4474   -2.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9458    0.9939   -2.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414   -0.2073   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422    0.1441   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628   -1.1738    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469   -1.5572    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2801   -2.8367    1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680   -1.5577   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1754   -3.0803   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4848   -1.1046   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1623   -0.7884    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6395   -0.5520    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7186    0.8482    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0233    1.3860    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3314    2.3675    1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8192    0.4940    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5182    0.1445   -1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4677   -0.1648   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3876   -0.9628   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0711   -1.9690   -2.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151    1.6880   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.2715    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    2.2794   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    2.3612   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -0.0234    1.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498   -0.9225    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -1.8486    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1121    0.0519   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4943   -0.0824    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    0.8274    1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7518   -1.4674    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5973   -1.4789    1.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8932   -2.0745   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7326   -3.4136   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401   -3.6686   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9538   -3.4514    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979   -0.7531    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9179   -0.0578    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5692    1.9217    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4581    2.9107    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298    2.3925   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7195    0.7976   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.0885   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    0.2757    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.2693    2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    2.3162    3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.8127    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -0.0834    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    0.4353   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    0.1073   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -1.1213    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -0.5246    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    0.2247    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    1.5668    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068    3.0807   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520    2.5106    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    2.8000    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375   -0.1072   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    2.5598   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    1.0888   -3.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789    1.8385   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    0.6151   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2660   -0.8790   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7219    0.7374    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643   -1.2266    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -1.9790   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310   -0.9131    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8981   -2.7730    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6577   -3.5376   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7531   -3.1608   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1254   -3.4162   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1801   -1.8164   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2070   -1.6576    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8788   -1.0454   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3034   -0.9203    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6912    0.3378    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9182    1.0099    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3964    1.0768   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5117    0.2285   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0741    0.7221   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9586   -0.7802   -3.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766   -2.3104   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    2.5317   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    2.0176   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    3.2679    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    1.3903   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    3.0324   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    2.8779   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229   -1.4629    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -2.0009    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -2.8676    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -1.5442   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1312   -0.2210   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7858    1.0955   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2702    0.1603   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0437    1.6315    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8394   -1.7074    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4200   -2.4216    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 53119  1  0
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 55121  1  0
M  END


  Mrv1652304062013062D          

 55 62  0  0  0  0            999 V2000
    3.4312    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    5.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    7.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918    6.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    6.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676    6.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    7.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600    6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    7.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    7.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    6.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    8.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    7.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    6.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    6.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994    5.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161    7.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433    4.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23  6  1  0  0  0  0
 23 13  1  0  0  0  0
 24  8  1  0  0  0  0
 24 13  1  0  0  0  0
 25  9  1  0  0  0  0
 25 22  1  0  0  0  0
 26  7  1  0  0  0  0
 27 14  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 14  1  0  0  0  0
 32 12  1  0  0  0  0
 33 16  1  0  0  0  0
 34 15  1  0  0  0  0
 35 17  1  0  0  0  0
 36 19  1  0  0  0  0
 36 28  1  0  0  0  0
 37 20  1  0  0  0  0
 37 29  1  0  0  0  0
 38 21  1  0  0  0  0
 38 30  1  0  0  0  0
 39  4  1  0  0  0  0
 39 10  1  0  0  0  0
 39 23  1  0  0  0  0
 39 27  1  0  0  0  0
 40  5  1  0  0  0  0
 40 25  1  0  0  0  0
 40 31  1  0  0  0  0
 41 11  1  0  0  0  0
 41 26  1  0  0  0  0
 41 40  1  0  0  0  0
 42 28  1  0  0  0  0
 43 29  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  2  0  0  0  0
 47 36  1  0  0  0  0
 48 41  1  0  0  0  0
 49 18  1  0  0  0  0
 49 32  1  0  0  0  0
 50 19  1  0  0  0  0
 50 34  1  0  0  0  0
 51 20  1  0  0  0  0
 51 33  1  0  0  0  0
 52 21  1  0  0  0  0
 52 35  1  0  0  0  0
 53 24  1  0  0  0  0
 53 33  1  0  0  0  0
 54 34  1  0  0  0  0
 54 38  1  0  0  0  0
 55 35  1  0  0  0  0
 55 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041879

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4COC(=O)C4)C3)OC2C)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3

> <INCHI_KEY>
QYVJGQUFXQMOOE-UHFFFAOYSA-N

> <FORMULA>
C41H66O14

> <MOLECULAR_WEIGHT>
782.9543

> <EXACT_MASS>
782.44525682

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.0805866793839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)oxolan-2-one

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
2.1012279436666668

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.566672246333017

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.984228309002763

> <JCHEM_PKA_STRONGEST_BASIC>
-2.971773098266639

> <JCHEM_POLAR_SURFACE_AREA>
203.05999999999995

> <JCHEM_REFRACTIVITY>
192.48310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041879
     RDKit          3D
Dihydrodigoxin
121128  0  0  0  0  0  0  0  0999 V2000
   12.4920   -2.9923   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720   -2.5335   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5813   -2.1945   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2328   -0.9415    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9231   -0.6034   -0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037   -0.0929    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    1.3682    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727    1.9211    1.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5621    1.3259   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874    0.6345    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    1.5107    1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    1.1500    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.8356    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    2.0944    2.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    0.1679    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849    1.0735    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    1.3542    0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    0.7045   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.2338    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    0.6102    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    0.9539    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296    2.4232    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    0.9056   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    1.4474   -2.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9458    0.9939   -2.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414   -0.2073   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422    0.1441   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628   -1.1738    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469   -1.5572    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2801   -2.8367    1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680   -1.5577   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1754   -3.0803   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4848   -1.1046   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1623   -0.7884    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6395   -0.5520    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7186    0.8482    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0233    1.3860    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3314    2.3675    1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8192    0.4940    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5182    0.1445   -1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4677   -0.1648   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3876   -0.9628   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0711   -1.9690   -2.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151    1.6880   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.2715    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    2.2794   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    2.3612   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -0.0234    1.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498   -0.9225    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -1.8486    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1121    0.0519   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4943   -0.0824    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    0.8274    1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7518   -1.4674    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5973   -1.4789    1.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8932   -2.0745   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7326   -3.4136   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401   -3.6686   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6068    3.0807   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7090    2.8000    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4685    2.5598   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    1.0888   -3.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789    1.8385   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    0.6151   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2660   -0.8790   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7219    0.7374    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643   -1.2266    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -1.9790   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310   -0.9131    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8981   -2.7730    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6577   -3.5376   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7531   -3.1608   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1254   -3.4162   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1801   -1.8164   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2070   -1.6576    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8788   -1.0454   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3034   -0.9203    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6912    0.3378    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9182    1.0099    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3964    1.0768   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5117    0.2285   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0741    0.7221   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9586   -0.7802   -3.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766   -2.3104   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    2.5317   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    2.0176   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    3.2679    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    1.3903   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    3.0324   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    2.8779   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229   -1.4629    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -2.0009    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -2.8676    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -1.5442   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1312   -0.2210   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7858    1.0955   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2702    0.1603   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0437    1.6315    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8394   -1.7074    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4200   -2.4216    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       6.405  10.449   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.422   8.636   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.437  10.991   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.290   1.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.594   0.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.344   5.198   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.322   1.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.298   3.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.209  -0.886   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.975  14.794   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.401   5.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.985  11.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.758   0.643   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.928  11.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.415   7.459   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.953  11.262   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.298   2.301   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.459  14.523   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.924   6.553   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.992  12.982   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.065  -1.751   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.884   4.833   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.967  13.617   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.461  10.356   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.935  13.075   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.931   7.730   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.476  12.711   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.466  15.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.440   6.824   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.515  14.430   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.115  -3.290   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.420  12.803   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.158   4.702   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.281  -0.806   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.444  12.168   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      11.892   6.011   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      11.946  10.085   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.361   3.385   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.483  13.888   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      14.454   9.179   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6    7   23                                                       
CONECT    7    6   26                                                       
CONECT    8   10   24                                                       
CONECT    9   11   25                                                       
CONECT   10    8   39                                                       
CONECT   11    9   41                                                       
CONECT   12   22   32                                                       
CONECT   13   23   24                                                       
CONECT   14   27   31                                                       
CONECT   15   28   34                                                       
CONECT   16   29   33                                                       
CONECT   17   30   35                                                       
CONECT   18   22   49                                                       
CONECT   19    1   36   50                                                  
CONECT   20    2   37   51                                                  
CONECT   21    3   38   52                                                  
CONECT   22   12   18   25                                                  
CONECT   23    6   13   39                                                  
CONECT   24    8   13   53                                                  
CONECT   25    9   22   40                                                  
CONECT   26    7   27   41                                                  
CONECT   27   14   26   39                                                  
CONECT   28   15   36   42                                                  
CONECT   29   16   37   43                                                  
CONECT   30   17   38   44                                                  
CONECT   31   14   40   45                                                  
CONECT   32   12   46   49                                                  
CONECT   33   16   51   53                                                  
CONECT   34   15   50   54                                                  
CONECT   35   17   52   55                                                  
CONECT   36   19   28   47                                                  
CONECT   37   20   29   55                                                  
CONECT   38   21   30   54                                                  
CONECT   39    4   10   23   27                                             
CONECT   40    5   25   31   41                                             
CONECT   41   11   26   40   48                                             
CONECT   42   28                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   36                                                            
CONECT   48   41                                                            
CONECT   49   18   32                                                       
CONECT   50   19   34                                                       
CONECT   51   20   33                                                       
CONECT   52   21   35                                                       
CONECT   53   24   33                                                       
CONECT   54   34   38                                                       
CONECT   55   35   37                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

COMPND    HMDB0041879
HETATM    1  C1  UNL     1      12.492  -2.992  -1.344  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.872  -2.533  -0.014  1.00  0.00           C  
HETATM    3  O1  UNL     1      10.581  -2.195  -0.289  1.00  0.00           O  
HETATM    4  C3  UNL     1      10.233  -0.942   0.166  1.00  0.00           C  
HETATM    5  O2  UNL     1       8.923  -0.603  -0.109  1.00  0.00           O  
HETATM    6  C4  UNL     1       8.204  -0.093   0.943  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.815   1.368   0.732  1.00  0.00           C  
HETATM    8  O3  UNL     1       7.473   1.921   1.942  1.00  0.00           O  
HETATM    9  C6  UNL     1       6.562   1.326  -0.151  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.487   0.635   0.643  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.558   1.511   1.162  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.292   1.150   0.708  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.398   0.836   1.923  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.966   2.094   2.390  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.175   0.168   1.348  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.585   1.074   0.277  1.00  0.00           C  
HETATM   17  O6  UNL     1      -0.731   1.354   0.726  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.620   0.704  -0.088  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.531  -0.234   0.718  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.700   0.610   1.217  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.613   0.954   0.088  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.030   2.423   0.257  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.793   0.906  -1.175  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.506   1.447  -2.380  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.946   0.994  -2.414  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.141  -0.207  -1.513  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.842   0.144  -0.065  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.863  -1.174   0.625  1.00  0.00           C  
HETATM   29  C23 UNL     1      -7.347  -1.557   0.747  1.00  0.00           C  
HETATM   30  O7  UNL     1      -7.280  -2.837   1.372  1.00  0.00           O  
HETATM   31  C24 UNL     1      -8.068  -1.558  -0.529  1.00  0.00           C  
HETATM   32  C25 UNL     1      -8.175  -3.080  -0.886  1.00  0.00           C  
HETATM   33  C26 UNL     1      -9.485  -1.105  -0.549  1.00  0.00           C  
HETATM   34  C27 UNL     1     -10.162  -0.788   0.724  1.00  0.00           C  
HETATM   35  C28 UNL     1     -11.640  -0.552   0.351  1.00  0.00           C  
HETATM   36  O8  UNL     1     -11.719   0.848   0.206  1.00  0.00           O  
HETATM   37  C29 UNL     1     -11.023   1.386   1.267  1.00  0.00           C  
HETATM   38  O9  UNL     1     -11.331   2.367   1.942  1.00  0.00           O  
HETATM   39  C30 UNL     1      -9.819   0.494   1.392  1.00  0.00           C  
HETATM   40  C31 UNL     1      -9.518   0.144  -1.427  1.00  0.00           C  
HETATM   41  C32 UNL     1      -8.468  -0.165  -2.431  1.00  0.00           C  
HETATM   42  C33 UNL     1      -7.388  -0.963  -1.732  1.00  0.00           C  
HETATM   43  O10 UNL     1      -7.071  -1.969  -2.701  1.00  0.00           O  
HETATM   44  C34 UNL     1      -2.515   1.688  -0.860  1.00  0.00           C  
HETATM   45  O11 UNL     1       1.212   2.272   0.140  1.00  0.00           O  
HETATM   46  C35 UNL     1       2.571   2.279  -0.001  1.00  0.00           C  
HETATM   47  C36 UNL     1       2.922   2.361  -1.467  1.00  0.00           C  
HETATM   48  O12 UNL     1       6.044  -0.023   1.774  1.00  0.00           O  
HETATM   49  C37 UNL     1       7.050  -0.923   1.385  1.00  0.00           C  
HETATM   50  C38 UNL     1       6.473  -1.849   0.363  1.00  0.00           C  
HETATM   51  C39 UNL     1      11.112   0.052  -0.587  1.00  0.00           C  
HETATM   52  C40 UNL     1      12.494  -0.082   0.061  1.00  0.00           C  
HETATM   53  O13 UNL     1      12.583   0.827   1.104  1.00  0.00           O  
HETATM   54  C41 UNL     1      12.752  -1.467   0.536  1.00  0.00           C  
HETATM   55  O14 UNL     1      12.597  -1.479   1.943  1.00  0.00           O  
HETATM   56  H1  UNL     1      12.893  -2.075  -1.818  1.00  0.00           H  
HETATM   57  H2  UNL     1      11.733  -3.414  -2.008  1.00  0.00           H  
HETATM   58  H3  UNL     1      13.340  -3.669  -1.146  1.00  0.00           H  
HETATM   59  H4  UNL     1      11.954  -3.451   0.639  1.00  0.00           H  
HETATM   60  H5  UNL     1      10.498  -0.753   1.242  1.00  0.00           H  
HETATM   61  H6  UNL     1       8.918  -0.058   1.806  1.00  0.00           H  
HETATM   62  H7  UNL     1       8.569   1.922   0.172  1.00  0.00           H  
HETATM   63  H8  UNL     1       7.458   2.911   1.825  1.00  0.00           H  
HETATM   64  H9  UNL     1       6.230   2.393  -0.310  1.00  0.00           H  
HETATM   65  H10 UNL     1       6.719   0.798  -1.087  1.00  0.00           H  
HETATM   66  H11 UNL     1       4.979  -0.089  -0.006  1.00  0.00           H  
HETATM   67  H12 UNL     1       3.268   0.276   0.057  1.00  0.00           H  
HETATM   68  H13 UNL     1       2.922   0.269   2.690  1.00  0.00           H  
HETATM   69  H14 UNL     1       2.555   2.316   3.152  1.00  0.00           H  
HETATM   70  H15 UNL     1       1.522  -0.813   0.928  1.00  0.00           H  
HETATM   71  H16 UNL     1       0.468  -0.083   2.144  1.00  0.00           H  
HETATM   72  H17 UNL     1       0.545   0.435  -0.641  1.00  0.00           H  
HETATM   73  H18 UNL     1      -1.128   0.107  -0.881  1.00  0.00           H  
HETATM   74  H19 UNL     1      -2.818  -1.121   0.168  1.00  0.00           H  
HETATM   75  H20 UNL     1      -1.901  -0.525   1.605  1.00  0.00           H  
HETATM   76  H21 UNL     1      -4.157   0.225   2.122  1.00  0.00           H  
HETATM   77  H22 UNL     1      -3.189   1.567   1.552  1.00  0.00           H  
HETATM   78  H23 UNL     1      -4.607   3.081  -0.500  1.00  0.00           H  
HETATM   79  H24 UNL     1      -6.152   2.511   0.278  1.00  0.00           H  
HETATM   80  H25 UNL     1      -4.709   2.800   1.253  1.00  0.00           H  
HETATM   81  H26 UNL     1      -3.438  -0.107  -1.450  1.00  0.00           H  
HETATM   82  H27 UNL     1      -4.468   2.560  -2.468  1.00  0.00           H  
HETATM   83  H28 UNL     1      -3.925   1.089  -3.282  1.00  0.00           H  
HETATM   84  H29 UNL     1      -6.579   1.839  -2.144  1.00  0.00           H  
HETATM   85  H30 UNL     1      -6.114   0.615  -3.460  1.00  0.00           H  
HETATM   86  H31 UNL     1      -5.266  -0.879  -1.784  1.00  0.00           H  
HETATM   87  H32 UNL     1      -6.722   0.737   0.284  1.00  0.00           H  
HETATM   88  H33 UNL     1      -5.464  -1.227   1.630  1.00  0.00           H  
HETATM   89  H34 UNL     1      -5.392  -1.979  -0.008  1.00  0.00           H  
HETATM   90  H35 UNL     1      -7.731  -0.913   1.558  1.00  0.00           H  
HETATM   91  H36 UNL     1      -6.898  -2.773   2.260  1.00  0.00           H  
HETATM   92  H37 UNL     1      -8.658  -3.538  -0.010  1.00  0.00           H  
HETATM   93  H38 UNL     1      -8.753  -3.161  -1.815  1.00  0.00           H  
HETATM   94  H39 UNL     1      -7.125  -3.416  -0.955  1.00  0.00           H  
HETATM   95  H40 UNL     1     -10.180  -1.816  -1.096  1.00  0.00           H  
HETATM   96  H41 UNL     1     -10.207  -1.658   1.425  1.00  0.00           H  
HETATM   97  H42 UNL     1     -11.879  -1.045  -0.606  1.00  0.00           H  
HETATM   98  H43 UNL     1     -12.303  -0.920   1.170  1.00  0.00           H  
HETATM   99  H44 UNL     1      -9.691   0.338   2.503  1.00  0.00           H  
HETATM  100  H45 UNL     1      -8.918   1.010   1.063  1.00  0.00           H  
HETATM  101  H46 UNL     1      -9.396   1.077  -0.891  1.00  0.00           H  
HETATM  102  H47 UNL     1     -10.512   0.229  -1.961  1.00  0.00           H  
HETATM  103  H48 UNL     1      -8.074   0.722  -2.960  1.00  0.00           H  
HETATM  104  H49 UNL     1      -8.959  -0.780  -3.234  1.00  0.00           H  
HETATM  105  H50 UNL     1      -6.177  -2.310  -2.391  1.00  0.00           H  
HETATM  106  H51 UNL     1      -2.675   2.532  -0.192  1.00  0.00           H  
HETATM  107  H52 UNL     1      -2.026   2.018  -1.789  1.00  0.00           H  
HETATM  108  H53 UNL     1       2.925   3.268   0.430  1.00  0.00           H  
HETATM  109  H54 UNL     1       3.028   1.390  -1.957  1.00  0.00           H  
HETATM  110  H55 UNL     1       3.810   3.032  -1.643  1.00  0.00           H  
HETATM  111  H56 UNL     1       2.072   2.878  -2.004  1.00  0.00           H  
HETATM  112  H57 UNL     1       7.323  -1.463   2.314  1.00  0.00           H  
HETATM  113  H58 UNL     1       5.380  -2.001   0.559  1.00  0.00           H  
HETATM  114  H59 UNL     1       6.921  -2.868   0.566  1.00  0.00           H  
HETATM  115  H60 UNL     1       6.572  -1.544  -0.676  1.00  0.00           H  
HETATM  116  H61 UNL     1      11.131  -0.221  -1.645  1.00  0.00           H  
HETATM  117  H62 UNL     1      10.786   1.095  -0.401  1.00  0.00           H  
HETATM  118  H63 UNL     1      13.270   0.160  -0.709  1.00  0.00           H  
HETATM  119  H64 UNL     1      12.044   1.632   0.912  1.00  0.00           H  
HETATM  120  H65 UNL     1      13.839  -1.707   0.396  1.00  0.00           H  
HETATM  121  H66 UNL     1      12.420  -2.422   2.199  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   54   59
CONECT    3    4
CONECT    4    5   51   60
CONECT    5    6
CONECT    6    7   49   61
CONECT    7    8    9   62
CONECT    8   63
CONECT    9   10   64   65
CONECT   10   11   48   66
CONECT   11   12
CONECT   12   13   46   67
CONECT   13   14   15   68
CONECT   14   69
CONECT   15   16   70   71
CONECT   16   17   45   72
CONECT   17   18
CONECT   18   19   44   73
CONECT   19   20   74   75
CONECT   20   21   76   77
CONECT   21   22   23   27
CONECT   22   78   79   80
CONECT   23   24   44   81
CONECT   24   25   82   83
CONECT   25   26   84   85
CONECT   26   27   42   86
CONECT   27   28   87
CONECT   28   29   88   89
CONECT   29   30   31   90
CONECT   30   91
CONECT   31   32   33   42
CONECT   32   92   93   94
CONECT   33   34   40   95
CONECT   34   35   39   96
CONECT   35   36   97   98
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   99  100
CONECT   40   41  101  102
CONECT   41   42  103  104
CONECT   42   43
CONECT   43  105
CONECT   44  106  107
CONECT   45   46
CONECT   46   47  108
CONECT   47  109  110  111
CONECT   48   49
CONECT   49   50  112
CONECT   50  113  114  115
CONECT   51   52  116  117
CONECT   52   53   54  118
CONECT   53  119
CONECT   54   55  120
CONECT   55  121
END

HMDB0041879
     RDKit          3D
Dihydrodigoxin
121128  0  0  0  0  0  0  0  0999 V2000
   12.4920   -2.9923   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720   -2.5335   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5813   -2.1945   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2328   -0.9415    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9231   -0.6034   -0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037   -0.0929    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    1.3682    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727    1.9211    1.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5621    1.3259   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874    0.6345    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    1.5107    1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    1.1500    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.8356    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    2.0944    2.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    0.1679    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849    1.0735    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    1.3542    0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    0.7045   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.2338    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    0.6102    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    0.9539    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296    2.4232    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    0.9056   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    1.4474   -2.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9458    0.9939   -2.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414   -0.2073   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422    0.1441   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628   -1.1738    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469   -1.5572    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2801   -2.8367    1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0680   -1.5577   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1754   -3.0803   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4848   -1.1046   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1623   -0.7884    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6395   -0.5520    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7186    0.8482    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0233    1.3860    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3314    2.3675    1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8192    0.4940    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5182    0.1445   -1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4677   -0.1648   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3876   -0.9628   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0711   -1.9690   -2.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151    1.6880   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.2715    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    2.2794   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    2.3612   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -0.0234    1.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498   -0.9225    1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -1.8486    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1121    0.0519   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4943   -0.0824    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    0.8274    1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7518   -1.4674    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5973   -1.4789    1.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8932   -2.0745   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7326   -3.4136   -2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401   -3.6686   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9538   -3.4514    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979   -0.7531    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9179   -0.0578    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5692    1.9217    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4581    2.9107    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298    2.3925   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7195    0.7976   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.0885   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    0.2757    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.2693    2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    2.3162    3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.8127    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -0.0834    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    0.4353   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    0.1073   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -1.1213    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -0.5246    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    0.2247    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    1.5668    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068    3.0807   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520    2.5106    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    2.8000    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375   -0.1072   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    2.5598   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    1.0888   -3.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789    1.8385   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    0.6151   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2660   -0.8790   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7219    0.7374    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643   -1.2266    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -1.9790   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310   -0.9131    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8981   -2.7730    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6577   -3.5376   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7531   -3.1608   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1254   -3.4162   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1801   -1.8164   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2070   -1.6576    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8788   -1.0454   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3034   -0.9203    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6912    0.3378    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9182    1.0099    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3964    1.0768   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5117    0.2285   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0741    0.7221   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9586   -0.7802   -3.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766   -2.3104   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    2.5317   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    2.0176   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    3.2679    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    1.3903   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    3.0324   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    2.8779   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229   -1.4629    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -2.0009    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -2.8676    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -1.5442   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1312   -0.2210   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7858    1.0955   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2702    0.1603   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0437    1.6315    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8394   -1.7074    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4200   -2.4216    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dihydrodigoxin	MeSH

Chemical Formula

C₄₁H₆₆O₁₄

Average Molecular Weight

782.9543

Monoisotopic Molecular Weight

782.44525682

IUPAC Name

4-(5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)oxolan-2-one

Traditional Name

CAS Registry Number

5297-10-9

SMILES

CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4COC(=O)C4)C3)OC2C)OC1C

InChI Identifier

InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3

InChI Key

QYVJGQUFXQMOOE-UHFFFAOYSA-N

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
12-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Gamma butyrolactone
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041879)

Source

Endogenous

Endogenous (HMDB: HMDB0041879)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	1.36	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	1.17	ALOGPS
logP	2.1	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	192.48 m³·mol⁻¹	ChemAxon
Polarizability	85.08 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	273.213	30932474
DeepCCS	[M-H]-	271.097	30932474
DeepCCS	[M-2H]-	304.338	30932474
DeepCCS	[M+Na]+	278.954	30932474
AllCCS	[M+H]+	269.4	32859911
AllCCS	[M+H-H2O]+	269.6	32859911
AllCCS	[M+NH4]+	269.2	32859911
AllCCS	[M+Na]+	269.2	32859911
AllCCS	[M-H]-	240.4	32859911
AllCCS	[M+Na-2H]-	245.6	32859911
AllCCS	[M+HCOO]-	251.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.17 minutes	32390414
Predicted by Siyang on May 30, 2022	15.4345 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4195.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	124.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	247.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	235.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	670.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	747.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	146.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1297.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	664.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2006.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	463.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	512.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	178.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	168.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydrodigoxin	CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4COC(=O)C4)C3)OC2C)OC1C	3943.4	Standard polar	33892256
Dihydrodigoxin	CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4COC(=O)C4)C3)OC2C)OC1C	4967.7	Standard non polar	33892256
Dihydrodigoxin	CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4COC(=O)C4)C3)OC2C)OC1C	6082.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrodigoxin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrodigoxin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrodigoxin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrodigoxin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrodigoxin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrodigoxin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrodigoxin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrodigoxin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrodigoxin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrodigoxin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrodigoxin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrodigoxin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrodigoxin 10V, Positive-QTOF	splash10-0691-0005023900-fe380a3664be414d3212	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrodigoxin 20V, Positive-QTOF	splash10-0573-0209043200-c0efb3193af080a9fee6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrodigoxin 40V, Positive-QTOF	splash10-003f-0309242100-019fbaa2d14e4c02d108	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrodigoxin 10V, Negative-QTOF	splash10-0h3r-0114011900-22608b73ca46e9a25eeb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrodigoxin 20V, Negative-QTOF	splash10-00r6-2419564500-2c39317b9ba70d9e8f52	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrodigoxin 40V, Negative-QTOF	splash10-014l-7115930000-872445e907d85399e8c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrodigoxin 10V, Negative-QTOF	splash10-001i-0501024900-a69d6f9eba4db18cef3d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrodigoxin 20V, Negative-QTOF	splash10-005c-3911012300-a597182de26c782650bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrodigoxin 40V, Negative-QTOF	splash10-05no-9600124300-ffb60e6de8470c2874aa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrodigoxin 10V, Positive-QTOF	splash10-00lr-0002000900-2d17f82455e4ae3f93a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrodigoxin 20V, Positive-QTOF	splash10-02al-1941000500-d4c1788c9badb9dae5fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrodigoxin 40V, Positive-QTOF	splash10-00aj-6921001300-f0b2d8afde0e01e73146	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111675

KNApSAcK ID

Not Available

Chemspider ID

83256

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92217

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Dihydrodigoxin (HMDB0041879)

MOL for HMDB0041879 (Dihydrodigoxin)

3D MOL for HMDB0041879 (Dihydrodigoxin)

3D SDF for HMDB0041879 (Dihydrodigoxin)

3D-SDF for HMDB0041879 (Dihydrodigoxin)

PDB for HMDB0041879 (Dihydrodigoxin)

3D PDB for HMDB0041879 (Dihydrodigoxin)

SMILES for HMDB0041879 (Dihydrodigoxin)

INCHI for HMDB0041879 (Dihydrodigoxin)

Structure for HMDB0041879 (Dihydrodigoxin)

3D Structure for HMDB0041879 (Dihydrodigoxin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra