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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:41 UTC

HMDB ID

HMDB0014652

Secondary Accession Numbers

HMDB14652

Metabolite Identification

Common Name

Acetyldigitoxin

Description

Acetyldigitoxin is only found in individuals that have used or taken this drug. It is a cardioactive derivative of lanatoside A or of digitoxin used for fast digitalization in congestive heart failure.Acetyldigitoxin binds to a site on the extracellular aspect of the α-subunit of the Na⁺/K⁺ ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na⁺/K⁺ pump leads to increased Na⁺ levels, which in turn slows down the extrusion of Ca²⁺ via the Na⁺/Ca²⁺ exchange pump. Increased amounts of Ca²⁺ are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by acetyldigitoxin. This is a different mechanism from that of catecholamines. Acetyldigitoxin also increases vagal activity via its central action on the central nervous system, thus decreasing the conduction of electrical impulses through the AV node. This is important for its clinical use in different arrhythmias.

Structure

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


  Mrv0541 04191212132D          

 61 68  0  0  0  0            999 V2000
   -1.5313    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -0.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8168   -0.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8168   -1.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8168    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    0.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1023   -0.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3266   -0.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    1.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3266    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    2.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    2.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    3.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    4.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    1.4675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9081    1.6810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6121    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -0.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6747   -0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891    0.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3891    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036   -0.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8181   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036   -0.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8181    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5325   -0.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2470    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5325   -0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470   -1.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2470   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9615   -0.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6759    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9615   -0.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6759   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3904   -0.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1049   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3904   -0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1049    0.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1049    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8193   -0.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5338    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8193   -0.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5338   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2483   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9627   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2483   -0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  8  3  1  0  0  0  0
  3  9  1  0  0  0  0
 13 11  1  0  0  0  0
 11  9  1  0  0  0  0
  9  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 28  1  0  0  0  0
 28 15  1  0  0  0  0
 13 28  1  0  0  0  0
  6 13  1  0  0  0  0
 17  6  1  0  0  0  0
 17 18  1  0  0  0  0
 26 18  1  0  0  0  0
 18 15  1  0  0  0  0
 15  7  1  0  0  0  0
 26 30  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  1  0  0  0
  9 10  1  1  0  0  0
 11 12  1  1  0  0  0
 13 14  1  6  0  0  0
 15 16  1  1  0  0  0
 18 19  1  1  0  0  0
 26 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  1  0  0  0
 32 31  1  1  0  0  0
 34 32  1  0  0  0  0
 32 33  1  0  0  0  0
 35 39  1  0  0  0  0
 35 33  1  0  0  0  0
 39 37  1  0  0  0  0
 37 34  1  0  0  0  0
 35 36  1  1  0  0  0
 37 38  1  6  0  0  0
 39 40  1  6  0  0  0
 41 40  1  6  0  0  0
 43 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 46  1  0  0  0  0
 46 48  1  0  0  0  0
 48 44  1  0  0  0  0
 44 43  1  0  0  0  0
 44 45  1  6  0  0  0
 46 47  1  1  0  0  0
 48 49  1  1  0  0  0
 50 49  1  1  0  0  0
 51 50  1  0  0  0  0
 50 52  1  0  0  0  0
 53 55  1  0  0  0  0
 53 52  1  0  0  0  0
 55 57  1  0  0  0  0
 57 51  1  0  0  0  0
 53 54  1  1  0  0  0
 55 56  1  6  0  0  0
 57 58  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
M  END

HMDB0014652
     RDKit          3D
Acetyldigitoxin
123130  0  0  0  0  0  0  0  0999 V2000
  -15.6124   -1.5146    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3851   -0.7688    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2878   -0.1891    2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2921   -0.6387    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1442    0.0769    0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8842   -0.7573    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7452    0.2470    0.6626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7262   -0.1641    1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4836   -0.0857    0.9271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6363    0.9058    1.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7224    0.6669    3.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    0.8869    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -0.5194    1.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5206   -0.3835    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -0.8030    0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6149   -1.8822    0.1760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4601   -2.7223   -0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -1.2528   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -0.4252   -0.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5275   -1.1852    0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -0.5510   -0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5218   -0.2015    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871    0.1997    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -0.8605   -0.3457 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5354   -2.1960    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962   -0.4073   -0.5777 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0068   -1.3392    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286   -1.3417   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.0130   -1.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0347   -0.0798   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9419    0.9967   -0.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3258    1.0218    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1050    2.0870    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4041    1.7574    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3572    2.5579    1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    0.4162    1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942   -0.1228    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5097    2.3236   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4558    2.0233   -1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6821    0.5977   -2.0314 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0753    0.6337   -3.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3944   -0.2295   -2.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3791    0.4563   -2.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    0.1330   -2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -1.0416   -1.6108 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3489   -1.2741   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -0.1465    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.3514    1.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7826    1.0091    2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486   -1.2915    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864   -1.4166    1.0288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5572   -2.4392    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2377    1.4463    1.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9019    2.1853    0.2618 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4894    3.3908    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9287    1.3184   -0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4797    1.0042   -1.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2382   -0.8314    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1857   -1.8137    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3529   -2.3836   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3062    0.4887    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6847   -1.3861   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9354   -1.3005    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3343    0.5458   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4900    0.2577   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0424    1.9127    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1301    1.4297    3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    1.3636    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    1.5081    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -0.9573    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -1.1850    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -2.4438    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642   -2.1094   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -2.0733   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338   -0.5655   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.5382   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    0.4425   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -0.9722    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    0.7188    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    1.0825   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    0.4737    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051   -2.2006    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203   -3.0317   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -2.3970    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    0.5761   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2315   -1.0538    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871   -2.3932    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0890   -1.7613   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2983   -2.0211   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8916    0.2166   -2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4707   -1.1026   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7939    0.6420   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3068    0.6452    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923    3.1100    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6177   -0.5241    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2897   -0.9226    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861    2.9170    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3256    2.9304   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814    2.2295   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5955    2.7547   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5047    1.3015   -3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364   -1.2157   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255    0.2385   -3.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    1.5798   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    1.0001   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -0.1813   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -1.9381   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -2.3782   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401   -1.0861   -2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  5  1  0
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  6  7  1  0
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 34 35  2  0
 34 36  1  0
 36 37  1  0
 31 38  1  0
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 39 40  1  0
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 44 45  1  0
 45 46  1  0
 19 47  1  0
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 51 52  1  0
  7 53  1  0
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 54 56  1  0
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  1 58  1  0
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 39100  1  0
 41101  1  0
 42102  1  6
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 56122  1  6
 57123  1  0
M  END


  Mrv0541 04191212132D          

 61 68  0  0  0  0            999 V2000
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 11  9  1  0  0  0  0
  9  4  1  0  0  0  0
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 28 15  1  0  0  0  0
 13 28  1  0  0  0  0
  6 13  1  0  0  0  0
 17  6  1  0  0  0  0
 17 18  1  0  0  0  0
 26 18  1  0  0  0  0
 18 15  1  0  0  0  0
 15  7  1  0  0  0  0
 26 30  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  1  0  0  0
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 11 12  1  1  0  0  0
 13 14  1  6  0  0  0
 15 16  1  1  0  0  0
 18 19  1  1  0  0  0
 26 22  1  0  0  0  0
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 21 22  2  0  0  0  0
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 32 31  1  1  0  0  0
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 39 37  1  0  0  0  0
 37 34  1  0  0  0  0
 35 36  1  1  0  0  0
 37 38  1  6  0  0  0
 39 40  1  6  0  0  0
 41 40  1  6  0  0  0
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 42 41  1  0  0  0  0
 42 46  1  0  0  0  0
 46 48  1  0  0  0  0
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 44 43  1  0  0  0  0
 44 45  1  6  0  0  0
 46 47  1  1  0  0  0
 48 49  1  1  0  0  0
 50 49  1  1  0  0  0
 51 50  1  0  0  0  0
 50 52  1  0  0  0  0
 53 55  1  0  0  0  0
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 55 57  1  0  0  0  0
 57 51  1  0  0  0  0
 53 54  1  1  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014652

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1

> <INCHI_KEY>
HPMZBILYSWLILX-UMDUKNJSSA-N

> <FORMULA>
C43H66O14

> <MOLECULAR_WEIGHT>
806.9757

> <EXACT_MASS>
806.44525682

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
87.94543079481707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,6S)-3-hydroxy-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3S,4S,6R)-4-hydroxy-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-4-yl acetate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
4.0386171493333345

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.05997602246958

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182635647025093

> <JCHEM_PKA_STRONGEST_BASIC>
0.24222921557030686

> <JCHEM_POLAR_SURFACE_AREA>
188.89999999999998

> <JCHEM_REFRACTIVITY>
200.86880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyldigitoxin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014652
     RDKit          3D
Acetyldigitoxin
123130  0  0  0  0  0  0  0  0999 V2000
  -15.6124   -1.5146    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3851   -0.7688    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2878   -0.1891    2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2921   -0.6387    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1442    0.0769    0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8842   -0.7573    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7452    0.2470    0.6626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7262   -0.1641    1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4836   -0.0857    0.9271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6363    0.9058    1.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7224    0.6669    3.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    0.8869    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -0.5194    1.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5206   -0.3835    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -0.8030    0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6149   -1.8822    0.1760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4601   -2.7223   -0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -1.2528   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -0.4252   -0.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5275   -1.1852    0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -0.5510   -0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5218   -0.2015    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871    0.1997    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -0.8605   -0.3457 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5354   -2.1960    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962   -0.4073   -0.5777 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0068   -1.3392    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286   -1.3417   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.0130   -1.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0347   -0.0798   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9419    0.9967   -0.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3258    1.0218    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1050    2.0870    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4041    1.7574    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3572    2.5579    1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7826    1.0091    2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486   -1.2915    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864   -1.4166    1.0288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5572   -2.4392    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2377    1.4463    1.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9019    2.1853    0.2618 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4894    3.3908    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9287    1.3184   -0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4797    1.0042   -1.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2382   -0.8314    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1857   -1.8137    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4037   -0.9573    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -1.1850    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0642   -2.1094   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5535    0.4737    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051   -2.2006    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203   -3.0317   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -2.3970    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    0.5761   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2315   -1.0538    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871   -2.3932    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0890   -1.7613   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2983   -2.0211   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8916    0.2166   -2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4707   -1.1026   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7939    0.6420   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3068    0.6452    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923    3.1100    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6177   -0.5241    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2897   -0.9226    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861    2.9170    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4814    2.2295   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5955    2.7547   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5047    1.3015   -3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364   -1.2157   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255    0.2385   -3.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    1.5798   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    1.0001   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -0.1813   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -1.9381   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -2.3782   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401   -1.0861   -2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    1.0821    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    0.9053    3.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    2.0741    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.4981    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7139   -1.7327    2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3621   -2.8322    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1257    0.4933   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      -2.858   0.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.192  -0.047   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.858  -2.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.191  -2.357   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.143  -1.587   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.191   2.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.941   0.248   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.192  -1.587   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.525  -1.587   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -1.525  -3.127   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      -1.525  -0.047   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.525   1.493   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.191   0.723   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -0.191  -0.817   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       2.476   0.723   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.476  -0.817   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.143   3.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.476   2.263   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.476   3.803   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.816   4.664   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.467   5.496   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.340   4.227   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.856   6.203   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.405   6.718   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.890   8.147   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.941   2.739   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       5.428   3.138   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       1.143  -0.047   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       1.143   1.493   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       4.846   1.493   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.526  -2.357   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.859  -1.587   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.859  -0.047   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.193  -2.357   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.193   0.723   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.193   2.263   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.527  -1.587   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.860  -2.357   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.527  -0.047   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.860   0.723   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.194  -0.047   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.528   0.723   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -12.194  -1.587   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -13.528  -2.357   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.528  -3.897   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.861  -0.047   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -16.195   0.723   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -14.861  -1.587   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -16.195  -2.357   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -17.529  -1.587   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.862  -2.357   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -17.529  -0.047   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -18.862   0.723   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -18.862   2.263   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -20.196  -0.047   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -21.530   0.723   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -20.196  -1.587   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -21.530  -2.357   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -22.863  -1.587   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -24.197  -2.357   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -22.863  -0.047   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1    8                                                       
CONECT    3    8    9                                                       
CONECT    4    9    5                                                       
CONECT    5    4   28                                                       
CONECT    6   13   17                                                       
CONECT    7   15   30                                                       
CONECT    8    2    3   31                                                  
CONECT    9    3   11    4   10                                             
CONECT   10    9                                                            
CONECT   11    1   13    9   12                                             
CONECT   12   11                                                            
CONECT   13   11   28    6   14                                             
CONECT   14   13                                                            
CONECT   15   28   18    7   16                                             
CONECT   16   15                                                            
CONECT   17    6   18                                                       
CONECT   18   17   26   15   19                                             
CONECT   19   18                                                            
CONECT   20   23   22                                                       
CONECT   21   24   22                                                       
CONECT   22   26   20   21                                                  
CONECT   23   20   24                                                       
CONECT   24   23   21   25                                                  
CONECT   25   24                                                            
CONECT   26   18   30   22   27                                             
CONECT   27   26                                                            
CONECT   28    5   15   13   29                                             
CONECT   29   28                                                            
CONECT   30   26    7                                                       
CONECT   31    8   32                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32   35                                                       
CONECT   34   32   37                                                       
CONECT   35   39   33   36                                                  
CONECT   36   35                                                            
CONECT   37   39   34   38                                                  
CONECT   38   37                                                            
CONECT   39   35   37   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   43   42                                                  
CONECT   42   41   46                                                       
CONECT   43   41   44                                                       
CONECT   44   48   43   45                                                  
CONECT   45   44                                                            
CONECT   46   42   48   47                                                  
CONECT   47   46                                                            
CONECT   48   46   44   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50   57                                                       
CONECT   52   50   53                                                       
CONECT   53   55   52   54                                                  
CONECT   54   53                                                            
CONECT   55   53   57   56                                                  
CONECT   56   55                                                            
CONECT   57   55   51   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  136    0
END

COMPND    HMDB0014652
HETATM    1  C1  UNL     1     -15.612  -1.515   0.653  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.385  -0.769   0.962  1.00  0.00           C  
HETATM    3  O1  UNL     1     -14.288  -0.189   2.086  1.00  0.00           O  
HETATM    4  O2  UNL     1     -13.292  -0.639   0.108  1.00  0.00           O  
HETATM    5  C3  UNL     1     -12.144   0.077   0.433  1.00  0.00           C  
HETATM    6  C4  UNL     1     -10.884  -0.757   0.548  1.00  0.00           C  
HETATM    7  C5  UNL     1      -9.745   0.247   0.663  1.00  0.00           C  
HETATM    8  O3  UNL     1      -8.726  -0.164   1.500  1.00  0.00           O  
HETATM    9  C6  UNL     1      -7.484  -0.086   0.927  1.00  0.00           C  
HETATM   10  C7  UNL     1      -6.636   0.906   1.722  1.00  0.00           C  
HETATM   11  O4  UNL     1      -6.722   0.667   3.075  1.00  0.00           O  
HETATM   12  C8  UNL     1      -5.214   0.887   1.270  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.636  -0.519   1.136  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.521  -0.383   0.310  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.334  -0.803   0.893  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.615  -1.882   0.176  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.460  -2.722  -0.541  1.00  0.00           O  
HETATM   18  C12 UNL     1      -0.621  -1.253  -0.792  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.400  -0.425  -0.021  1.00  0.00           C  
HETATM   20  O7  UNL     1       1.528  -1.185   0.156  1.00  0.00           O  
HETATM   21  C14 UNL     1       2.687  -0.551  -0.308  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.522  -0.201   0.881  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.887   0.200   0.466  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.597  -0.860  -0.346  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.535  -2.196   0.403  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.996  -0.407  -0.578  1.00  0.00           C  
HETATM   27  C20 UNL     1       8.007  -1.339   0.047  1.00  0.00           C  
HETATM   28  C21 UNL     1       9.329  -1.342  -0.701  1.00  0.00           C  
HETATM   29  C22 UNL     1       9.758   0.013  -1.145  1.00  0.00           C  
HETATM   30  C23 UNL     1      11.035  -0.080  -1.910  1.00  0.00           C  
HETATM   31  C24 UNL     1       9.942   0.997  -0.013  1.00  0.00           C  
HETATM   32  C25 UNL     1      11.326   1.022   0.507  1.00  0.00           C  
HETATM   33  C26 UNL     1      12.105   2.087   0.534  1.00  0.00           C  
HETATM   34  C27 UNL     1      13.404   1.757   1.113  1.00  0.00           C  
HETATM   35  O8  UNL     1      14.357   2.558   1.272  1.00  0.00           O  
HETATM   36  O9  UNL     1      13.338   0.416   1.429  1.00  0.00           O  
HETATM   37  C28 UNL     1      12.094  -0.123   1.084  1.00  0.00           C  
HETATM   38  C29 UNL     1       9.510   2.324  -0.532  1.00  0.00           C  
HETATM   39  C30 UNL     1       8.456   2.023  -1.600  1.00  0.00           C  
HETATM   40  C31 UNL     1       8.682   0.598  -2.031  1.00  0.00           C  
HETATM   41  O10 UNL     1       9.075   0.634  -3.368  1.00  0.00           O  
HETATM   42  C32 UNL     1       7.394  -0.230  -2.011  1.00  0.00           C  
HETATM   43  C33 UNL     1       6.379   0.456  -2.865  1.00  0.00           C  
HETATM   44  C34 UNL     1       4.958   0.133  -2.556  1.00  0.00           C  
HETATM   45  C35 UNL     1       4.804  -1.042  -1.611  1.00  0.00           C  
HETATM   46  C36 UNL     1       3.349  -1.274  -1.410  1.00  0.00           C  
HETATM   47  O11 UNL     1      -0.108  -0.147   1.266  1.00  0.00           O  
HETATM   48  C37 UNL     1      -1.401   0.351   1.164  1.00  0.00           C  
HETATM   49  C38 UNL     1      -1.783   1.009   2.459  1.00  0.00           C  
HETATM   50  O12 UNL     1      -5.549  -1.291   0.446  1.00  0.00           O  
HETATM   51  C39 UNL     1      -6.786  -1.417   1.029  1.00  0.00           C  
HETATM   52  C40 UNL     1      -7.557  -2.439   0.194  1.00  0.00           C  
HETATM   53  O13 UNL     1     -10.238   1.446   1.244  1.00  0.00           O  
HETATM   54  C41 UNL     1     -10.902   2.185   0.262  1.00  0.00           C  
HETATM   55  C42 UNL     1     -11.489   3.391   0.946  1.00  0.00           C  
HETATM   56  C43 UNL     1     -11.929   1.318  -0.423  1.00  0.00           C  
HETATM   57  O14 UNL     1     -11.480   1.004  -1.699  1.00  0.00           O  
HETATM   58  H1  UNL     1     -16.238  -0.831   0.004  1.00  0.00           H  
HETATM   59  H2  UNL     1     -16.186  -1.814   1.531  1.00  0.00           H  
HETATM   60  H3  UNL     1     -15.353  -2.384  -0.009  1.00  0.00           H  
HETATM   61  H4  UNL     1     -12.306   0.489   1.475  1.00  0.00           H  
HETATM   62  H5  UNL     1     -10.685  -1.386  -0.319  1.00  0.00           H  
HETATM   63  H6  UNL     1     -10.935  -1.301   1.499  1.00  0.00           H  
HETATM   64  H7  UNL     1      -9.334   0.546  -0.316  1.00  0.00           H  
HETATM   65  H8  UNL     1      -7.490   0.258  -0.129  1.00  0.00           H  
HETATM   66  H9  UNL     1      -7.042   1.913   1.496  1.00  0.00           H  
HETATM   67  H10 UNL     1      -7.130   1.430   3.517  1.00  0.00           H  
HETATM   68  H11 UNL     1      -5.141   1.364   0.284  1.00  0.00           H  
HETATM   69  H12 UNL     1      -4.629   1.508   1.977  1.00  0.00           H  
HETATM   70  H13 UNL     1      -4.404  -0.957   2.105  1.00  0.00           H  
HETATM   71  H14 UNL     1      -2.620  -1.185   1.917  1.00  0.00           H  
HETATM   72  H15 UNL     1      -1.005  -2.444   0.913  1.00  0.00           H  
HETATM   73  H16 UNL     1      -3.064  -2.109  -1.066  1.00  0.00           H  
HETATM   74  H17 UNL     1      -0.083  -2.073  -1.304  1.00  0.00           H  
HETATM   75  H18 UNL     1      -1.134  -0.566  -1.490  1.00  0.00           H  
HETATM   76  H19 UNL     1       0.533   0.538  -0.506  1.00  0.00           H  
HETATM   77  H20 UNL     1       2.329   0.443  -0.722  1.00  0.00           H  
HETATM   78  H21 UNL     1       3.468  -0.972   1.678  1.00  0.00           H  
HETATM   79  H22 UNL     1       3.087   0.719   1.407  1.00  0.00           H  
HETATM   80  H23 UNL     1       4.778   1.082  -0.213  1.00  0.00           H  
HETATM   81  H24 UNL     1       5.553   0.474   1.312  1.00  0.00           H  
HETATM   82  H25 UNL     1       6.105  -2.201   1.330  1.00  0.00           H  
HETATM   83  H26 UNL     1       5.820  -3.032  -0.281  1.00  0.00           H  
HETATM   84  H27 UNL     1       4.472  -2.397   0.685  1.00  0.00           H  
HETATM   85  H28 UNL     1       7.133   0.576  -0.035  1.00  0.00           H  
HETATM   86  H29 UNL     1       8.231  -1.054   1.095  1.00  0.00           H  
HETATM   87  H30 UNL     1       7.687  -2.393   0.089  1.00  0.00           H  
HETATM   88  H31 UNL     1      10.089  -1.761  -0.020  1.00  0.00           H  
HETATM   89  H32 UNL     1       9.298  -2.021  -1.579  1.00  0.00           H  
HETATM   90  H33 UNL     1      10.892   0.217  -2.977  1.00  0.00           H  
HETATM   91  H34 UNL     1      11.471  -1.103  -1.892  1.00  0.00           H  
HETATM   92  H35 UNL     1      11.794   0.642  -1.517  1.00  0.00           H  
HETATM   93  H36 UNL     1       9.307   0.645   0.845  1.00  0.00           H  
HETATM   94  H37 UNL     1      11.892   3.110   0.196  1.00  0.00           H  
HETATM   95  H38 UNL     1      11.618  -0.524   2.009  1.00  0.00           H  
HETATM   96  H39 UNL     1      12.290  -0.923   0.341  1.00  0.00           H  
HETATM   97  H40 UNL     1       9.086   2.917   0.301  1.00  0.00           H  
HETATM   98  H41 UNL     1      10.326   2.930  -0.975  1.00  0.00           H  
HETATM   99  H42 UNL     1       7.481   2.229  -1.153  1.00  0.00           H  
HETATM  100  H43 UNL     1       8.595   2.755  -2.428  1.00  0.00           H  
HETATM  101  H44 UNL     1       8.505   1.302  -3.851  1.00  0.00           H  
HETATM  102  H45 UNL     1       7.636  -1.216  -2.430  1.00  0.00           H  
HETATM  103  H46 UNL     1       6.626   0.239  -3.943  1.00  0.00           H  
HETATM  104  H47 UNL     1       6.477   1.580  -2.799  1.00  0.00           H  
HETATM  105  H48 UNL     1       4.368   1.000  -2.200  1.00  0.00           H  
HETATM  106  H49 UNL     1       4.462  -0.181  -3.519  1.00  0.00           H  
HETATM  107  H50 UNL     1       5.211  -1.938  -2.164  1.00  0.00           H  
HETATM  108  H51 UNL     1       3.190  -2.378  -1.242  1.00  0.00           H  
HETATM  109  H52 UNL     1       2.840  -1.086  -2.384  1.00  0.00           H  
HETATM  110  H53 UNL     1      -1.389   1.082   0.311  1.00  0.00           H  
HETATM  111  H54 UNL     1      -0.974   0.905   3.228  1.00  0.00           H  
HETATM  112  H55 UNL     1      -2.021   2.074   2.383  1.00  0.00           H  
HETATM  113  H56 UNL     1      -2.672   0.498   2.932  1.00  0.00           H  
HETATM  114  H57 UNL     1      -6.714  -1.733   2.083  1.00  0.00           H  
HETATM  115  H58 UNL     1      -6.824  -3.208  -0.140  1.00  0.00           H  
HETATM  116  H59 UNL     1      -7.886  -1.905  -0.717  1.00  0.00           H  
HETATM  117  H60 UNL     1      -8.362  -2.832   0.817  1.00  0.00           H  
HETATM  118  H61 UNL     1     -10.120   2.543  -0.444  1.00  0.00           H  
HETATM  119  H62 UNL     1     -11.837   3.091   1.957  1.00  0.00           H  
HETATM  120  H63 UNL     1     -12.309   3.849   0.381  1.00  0.00           H  
HETATM  121  H64 UNL     1     -10.658   4.130   1.072  1.00  0.00           H  
HETATM  122  H65 UNL     1     -12.890   1.862  -0.432  1.00  0.00           H  
HETATM  123  H66 UNL     1     -12.126   0.493  -2.224  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   56   61
CONECT    6    7   62   63
CONECT    7    8   53   64
CONECT    8    9
CONECT    9   10   51   65
CONECT   10   11   12   66
CONECT   11   67
CONECT   12   13   68   69
CONECT   13   14   50   70
CONECT   14   15
CONECT   15   16   48   71
CONECT   16   17   18   72
CONECT   17   73
CONECT   18   19   74   75
CONECT   19   20   47   76
CONECT   20   21
CONECT   21   22   46   77
CONECT   22   23   78   79
CONECT   23   24   80   81
CONECT   24   25   26   45
CONECT   25   82   83   84
CONECT   26   27   42   85
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   31   40
CONECT   30   90   91   92
CONECT   31   32   38   93
CONECT   32   33   33   37
CONECT   33   34   94
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   95   96
CONECT   38   39   97   98
CONECT   39   40   99  100
CONECT   40   41   42
CONECT   41  101
CONECT   42   43  102
CONECT   43   44  103  104
CONECT   44   45  105  106
CONECT   45   46  107
CONECT   46  108  109
CONECT   47   48
CONECT   48   49  110
CONECT   49  111  112  113
CONECT   50   51
CONECT   51   52  114
CONECT   52  115  116  117
CONECT   53   54
CONECT   54   55   56  118
CONECT   55  119  120  121
CONECT   56   57  122
CONECT   57  123
END

HMDB0014652
     RDKit          3D
Acetyldigitoxin
123130  0  0  0  0  0  0  0  0999 V2000
  -15.6124   -1.5146    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3851   -0.7688    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2878   -0.1891    2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2921   -0.6387    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1442    0.0769    0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8842   -0.7573    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7452    0.2470    0.6626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7262   -0.1641    1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4836   -0.0857    0.9271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6363    0.9058    1.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7224    0.6669    3.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    0.8869    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -0.5194    1.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5206   -0.3835    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -0.8030    0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6149   -1.8822    0.1760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4601   -2.7223   -0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -1.2528   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -0.4252   -0.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5275   -1.1852    0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -0.5510   -0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5218   -0.2015    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871    0.1997    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -0.8605   -0.3457 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5354   -2.1960    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962   -0.4073   -0.5777 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0068   -1.3392    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286   -1.3417   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.0130   -1.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0347   -0.0798   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9419    0.9967   -0.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3258    1.0218    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1050    2.0870    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4041    1.7574    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3572    2.5579    1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    0.4162    1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942   -0.1228    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5097    2.3236   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4558    2.0233   -1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6821    0.5977   -2.0314 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0753    0.6337   -3.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3944   -0.2295   -2.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3791    0.4563   -2.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    0.1330   -2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -1.0416   -1.6108 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3489   -1.2741   -1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -0.1465    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.3514    1.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7826    1.0091    2.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486   -1.2915    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864   -1.4166    1.0288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5572   -2.4392    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2377    1.4463    1.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9019    2.1853    0.2618 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4894    3.3908    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9287    1.3184   -0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4797    1.0042   -1.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2382   -0.8314    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6847   -1.3861   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6871   -2.3932    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7939    0.6420   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3068    0.6452    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6177   -0.5241    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3683    1.0001   -2.2000 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
Acetildigitoxina	ChEBI
Acetyl-digitoxin-alpha	ChEBI
Acetyldiginatin	ChEBI
Acetyldigitoxinum	ChEBI
Acetylgitaloxin	ChEBI
Acetylgitoxin	ChEBI
alpha-Acetyldigitoxin	ChEBI
alpha-Acetylgitaloxin	ChEBI
alpha-Monoacetyldigitoxin	ChEBI
Desglucolanatoside a	ChEBI
Digitoxin 3'''-acetate	ChEBI
Acylanid	Kegg
Acetyl-digitoxin-a	Generator
Acetyl-digitoxin-α	Generator
a-Acetyldigitoxin	Generator
Α-acetyldigitoxin	Generator
a-Acetylgitaloxin	Generator
Α-acetylgitaloxin	Generator
a-Monoacetyldigitoxin	Generator
Α-monoacetyldigitoxin	Generator
Digitoxin 3'''-acetic acid	Generator
3'''-O-acetyldigitoxin	HMDB
Acedoxin	HMDB
Digitoxin monoacetate	HMDB
Desglucolanatosides a	HMDB
Acetyldigitoxins	HMDB
Monoacetate, digitoxin	HMDB
alpha Acetyldigitoxin	HMDB
Adicin	HMDB
Acetyldigitoxin	ChEBI

Chemical Formula

C₄₃H₆₆O₁₄

Average Molecular Weight

806.9757

Monoisotopic Molecular Weight

806.44525682

IUPAC Name

(2R,3R,4S,6S)-3-hydroxy-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3S,4S,6R)-4-hydroxy-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-4-yl acetate

Traditional Name

acetyldigitoxin

CAS Registry Number

25395-32-8

SMILES

[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1

InChI Key

HPMZBILYSWLILX-UMDUKNJSSA-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
14-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
2-furanone
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
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

cardenolide glycoside (CHEBI:53773 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014652)
Extracellular (HMDB: HMDB0014652)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.012 g/L	Not Available
LogP	3.7	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	2.87	ALOGPS
logP	4.04	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	188.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	200.87 m³·mol⁻¹	ChemAxon
Polarizability	87.95 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-2H]-	290.902	30932474
DeepCCS	[M+Na]+	264.882	30932474
AllCCS	[M+H]+	272.0	32859911
AllCCS	[M+H-H2O]+	272.2	32859911
AllCCS	[M+NH4]+	271.7	32859911
AllCCS	[M+Na]+	271.7	32859911
AllCCS	[M-H]-	236.4	32859911
AllCCS	[M+Na-2H]-	242.0	32859911
AllCCS	[M+HCOO]-	248.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetyldigitoxin	[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1	4522.3	Standard polar	33892256
Acetyldigitoxin	[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1	5643.3	Standard non polar	33892256
Acetyldigitoxin	[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1	6120.5	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 - Acetyldigitoxin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldigitoxin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldigitoxin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyldigitoxin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	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 - Acetyldigitoxin 10V, Positive-QTOF	splash10-0a71-0005222910-7b22ca7e5318bdf9f4b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldigitoxin 20V, Positive-QTOF	splash10-0a70-0209223200-5e25596864f121172ca9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldigitoxin 40V, Positive-QTOF	splash10-057r-1429223100-404e3c261f236e1a490b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldigitoxin 10V, Negative-QTOF	splash10-0a4i-3106112940-d5c44588f5d49791b469	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldigitoxin 20V, Negative-QTOF	splash10-0abj-2309121200-9cbf616a6aded6e5a2c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldigitoxin 40V, Negative-QTOF	splash10-000t-4109200000-5025173723fe89d4d1b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldigitoxin 10V, Negative-QTOF	splash10-0a4i-7834593380-1280be32574b96c0c13d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldigitoxin 20V, Negative-QTOF	splash10-0a4i-9501000230-fa0ac90f7e1fa2ab1c98	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldigitoxin 40V, Negative-QTOF	splash10-052f-9500001010-3779d1ff36ff31fba6e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldigitoxin 10V, Positive-QTOF	splash10-0pbi-0427501890-72cf4b05d253d6d83300	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldigitoxin 20V, Positive-QTOF	splash10-0a5c-0953000130-18cb3f30ecf8c3dd0dac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyldigitoxin 40V, Positive-QTOF	splash10-004m-0900000000-f1ba4a4812d78321f76c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00511	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00511	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00511

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4447572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acetyldigitoxin

METLIN ID

Not Available

PubChem Compound

5284512

PDB ID

Not Available

ChEBI ID

53773

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.

Enzymes

Enzyme Details

1. Sodium/potassium-transporting ATPase subunit alpha-1

General function:: Involved in ATP binding
Specific function:: This is the catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of sodium and potassium ions across the plasma membrane. This action creates the electrochemical gradient of sodium and potassium ions, providing the energy for active transport of various nutrients.
Gene Name:: ATP1A1
Uniprot ID:: P05023
Molecular weight:: 112895.01

References

Gonzalez-Garcia C, Cena V, Klein DC: Characterization of the alpha +-like Na+,K+-ATPase which mediates ouabain inhibition of adrenergic induction of N-acetyltransferase (EC 2.3.1.87) activity: studies with isolated pinealocytes. Mol Pharmacol. 1987 Dec;32(6):792-7. [PubMed:2826993 ]

Showing metabocard for Acetyldigitoxin (HMDB0014652)

MOL for HMDB0014652 (Acetyldigitoxin)

3D MOL for HMDB0014652 (Acetyldigitoxin)

3D SDF for HMDB0014652 (Acetyldigitoxin)

3D-SDF for HMDB0014652 (Acetyldigitoxin)

PDB for HMDB0014652 (Acetyldigitoxin)

3D PDB for HMDB0014652 (Acetyldigitoxin)

SMILES for HMDB0014652 (Acetyldigitoxin)

INCHI for HMDB0014652 (Acetyldigitoxin)

Structure for HMDB0014652 (Acetyldigitoxin)

3D Structure for HMDB0014652 (Acetyldigitoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References