MiMeDB: Showing metabocard for digitoxin (MMDBc0054455)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:13:24 UTC

Update Date

2024-10-10 23:46:48 UTC

Metabolite ID

MMDBc0054455

Metabolite Identification

Common Name

digitoxin

Description

Digitoxin is a cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It derives from a digitoxigenin. It is a conjugate acid of a digitoxin(1-). Digitoxin appears as odorless white or pale buff microcrystalline powder. It is a cardiac glycoside sometimes used in place of digoxin. It has a longer half-life than digoxin; toxic effects, which are similar to those of digoxin, are longer lasting. Digitoxin inhibits the Na-K-ATPase membrane pump, resulting in an increase in intracellular sodium and calcium concentrations. Increased intracellular concentrations of calcium may promote activation of contractile proteins (e.g., actin, myosin). Digitoxin also acts on the electrical activity of the heart, increasing the slope of phase 4 depolarization, shortening the action potential duration, and decreasing the maximal diastolic potential.

Structure

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

1396
  Mrv1652305271900092D          

 57 64  0  0  1  0            999 V2000
   15.1106   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6613   -2.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1499    2.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516   -0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6024    2.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -2.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098   -0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905   -1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   -2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -0.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -0.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1106   -0.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3961   -0.8732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6817   -0.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1106    0.3643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9309   -0.8788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9243   -1.7381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6817    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3961    0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912    0.6158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4094   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6685   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3728   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1525   -2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1106    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9373   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3843   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3774   -1.7441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1476    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6638    2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9326    1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9484   -1.7386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9340    2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2323   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194   -1.7331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2387   -0.4983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5227   -0.9081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2419    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -0.9026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3808   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -0.8970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3744   -2.1373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6615   -1.7220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3713   -2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -1.7165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2358   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8037   -1.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8068   -0.8861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0876   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9703   -1.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2533   -0.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9268   -2.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
 32  2  1  1  0  0  0
 36  2  1  1  0  0  0
  3 34  1  0  0  0  0
  3 37  1  0  0  0  0
  4 36  1  0  0  0  0
  4 40  1  0  0  0  0
  5 37  2  0  0  0  0
 39  6  1  6  0  0  0
 41  7  1  6  0  0  0
 43  7  1  6  0  0  0
  8 43  1  0  0  0  0
  8 46  1  0  0  0  0
 47  9  1  1  0  0  0
 49  9  1  6  0  0  0
 45 10  1  1  0  0  0
 11 49  1  0  0  0  0
 11 52  1  0  0  0  0
 51 12  1  1  0  0  0
 53 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 55  1  1  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 56  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  1  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 30  1  1  0  0  0
 19 25  1  0  0  0  0
 19 28  1  0  0  0  0
 19 57  1  1  0  0  0
 20 21  1  0  0  0  0
 22 26  1  0  0  0  0
 22 33  1  1  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 47  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  6  0  0  0
M  END

HMDB0015468
     RDKit          3D
Digitoxin
118125  0  0  0  0  0  0  0  0999 V2000
   13.4123    1.5498   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3043    0.9551   -0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1532    0.7612   -0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940   -0.1528   -0.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0073    0.0350   -0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    0.3604    0.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5270    1.7375    0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2592    2.3493   -0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    1.7358   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    0.6259    0.2381 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0564    1.0304    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    0.4509    0.1953 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1684   -0.3999    1.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6553    0.4716    2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -0.9768    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.2127   -0.0037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0925   -0.1707   -0.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.2970    0.3167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0061    1.2887   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016    0.5168   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -0.5835   -1.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7588   -1.4241   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -0.1136   -0.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5568    0.8724   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9379    0.5024   -1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8370   -0.0001   -0.8609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9588   -0.7469   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3930    1.0766   -0.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8247    0.8972    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8015    1.7463    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0362    1.2560    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1865    1.8244    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7704    0.0755    1.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4036   -0.1955    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5856    1.1005    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076   -0.2966    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1275   -0.9622    0.0590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8066   -2.1648    0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7856   -1.3071   -0.5282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1951   -2.4512    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240   -2.2663    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -1.4468   -0.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9930   -0.7409    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    1.0079   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    1.5058   -0.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7510    2.3822   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -0.1452    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0502   -0.7041    0.4392 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5847   -1.9028    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8383   -1.5280   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2864   -1.5565   -0.0546 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4453   -2.6157    0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7536   -0.3075    0.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4185   -0.2786    1.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910    1.9754   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900    0.8126   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9081    2.4098   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0579    1.7034    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2765    0.0082    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6840    0.3762    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6869    2.3777    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7081    3.1636   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442    2.6974    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    1.8086   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -0.0847   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363   -0.2315   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.1323    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    0.3791    3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -1.5760    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -1.6403   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    0.8126    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    0.8621    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    1.6795    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303    2.0480   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -0.0041   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    1.2133   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172   -2.4607   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851   -0.8957   -3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -1.4585   -2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    0.3374    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6034    1.8668   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051    1.0848   -2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4127    1.3904   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8790   -0.2651   -2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8001   -0.8193   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0429   -1.7991   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9452   -0.2364   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2613    2.0836   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6393    2.6669   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3261   -1.2059    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9329   -0.2426    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2115    1.3833    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7657    1.8451    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915   -0.2485    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6145   -0.8206    2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9701   -2.3857    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9941   -1.6692   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314   -3.4178   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504   -2.7095    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -3.2932    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   -1.8510    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -2.1812   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -1.5412    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -0.2556    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    2.1707    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    3.3102   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    2.6981   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    1.7590   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6572   -0.9945   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8966   -2.6733    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250   -1.5401    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -2.2926    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7539   -1.7296   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387   -2.3185    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9584   -1.8090   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6085   -2.7013    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8710   -0.3072    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3551    0.6808    2.2901 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
  7  9  1  0
  9 10  1  0
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 21 22  1  6
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 25 26  1  0
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 26 28  1  0
 28 29  1  0
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 31 32  2  0
 31 33  1  0
 33 34  1  0
 28 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
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 45105  1  1
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 46107  1  0
 46108  1  0
 48109  1  6
 49110  1  0
 49111  1  0
 49112  1  0
 50113  1  0
 50114  1  0
 51115  1  6
 52116  1  0
 53117  1  1
 54118  1  0
M  END

1396
  Mrv1652305271900092D          

 57 64  0  0  1  0            999 V2000
   15.1106   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6613   -2.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1499    2.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516   -0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6024    2.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -2.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098   -0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905   -1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   -2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -0.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -0.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1106   -0.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3961   -0.8732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6817   -0.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1106    0.3643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9309   -0.8788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.1106    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9373   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3774   -1.7441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1476    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6638    2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9326    1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9484   -1.7386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9340    2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2323   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194   -1.7331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2387   -0.4983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5227   -0.9081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2419    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -0.9026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3808   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -0.8970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3744   -2.1373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6615   -1.7220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3713   -2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -1.7165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2358   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8037   -1.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8068   -0.8861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0876   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9703   -1.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2533   -0.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9268   -2.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
 32  2  1  1  0  0  0
 36  2  1  1  0  0  0
  3 34  1  0  0  0  0
  3 37  1  0  0  0  0
  4 36  1  0  0  0  0
  4 40  1  0  0  0  0
  5 37  2  0  0  0  0
 39  6  1  6  0  0  0
 41  7  1  6  0  0  0
 43  7  1  6  0  0  0
  8 43  1  0  0  0  0
  8 46  1  0  0  0  0
 47  9  1  1  0  0  0
 49  9  1  6  0  0  0
 45 10  1  1  0  0  0
 11 49  1  0  0  0  0
 11 52  1  0  0  0  0
 51 12  1  1  0  0  0
 53 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 55  1  1  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 56  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  1  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 30  1  1  0  0  0
 19 25  1  0  0  0  0
 19 28  1  0  0  0  0
 19 57  1  1  0  0  0
 20 21  1  0  0  0  0
 22 26  1  0  0  0  0
 22 33  1  1  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 47  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054455

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

> <INCHI_KEY>
WDJUZGPOPHTGOT-XUDUSOBPSA-N

> <FORMULA>
C41H64O13

> <MOLECULAR_WEIGHT>
764.9391

> <EXACT_MASS>
764.434692134

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.53719678485017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.597491739000001

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.03063451959638

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1826356067617585

> <JCHEM_PKA_STRONGEST_BASIC>
0.2422182727916835

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999998

> <JCHEM_REFRACTIVITY>
191.71729999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015468
     RDKit          3D
Digitoxin
118125  0  0  0  0  0  0  0  0999 V2000
   13.4123    1.5498   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3043    0.9551   -0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1532    0.7612   -0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940   -0.1528   -0.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0073    0.0350   -0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    0.3604    0.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5270    1.7375    0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2592    2.3493   -0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    1.7358   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    0.6259    0.2381 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0564    1.0304    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    0.4509    0.1953 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1684   -0.3999    1.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6553    0.4716    2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -0.9768    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.2127   -0.0037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0925   -0.1707   -0.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.2970    0.3167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0061    1.2887   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016    0.5168   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -0.5835   -1.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7588   -1.4241   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -0.1136   -0.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5568    0.8724   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9379    0.5024   -1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8370   -0.0001   -0.8609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9588   -0.7469   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3930    1.0766   -0.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8247    0.8972    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8015    1.7463    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0362    1.2560    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1865    1.8244    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7704    0.0755    1.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4036   -0.1955    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5856    1.1005    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076   -0.2966    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8066   -2.1648    0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8240   -2.2663    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8460    1.0079   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    1.5058   -0.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7510    2.3822   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -0.1452    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5847   -1.9028    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2864   -1.5565   -0.0546 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4453   -2.6157    0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7536   -0.3075    0.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4185   -0.2786    1.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1900    0.8126   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9081    2.4098   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0579    1.7034    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2474   -1.6403   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    0.8126    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7304    1.6795    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303    2.0480   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -0.0041   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    1.2133   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172   -2.4607   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851   -0.8957   -3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -1.4585   -2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    0.3374    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6034    1.8668   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051    1.0848   -2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4127    1.3904   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8790   -0.2651   -2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8001   -0.8193   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0429   -1.7991   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9452   -0.2364   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2613    2.0836   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6393    2.6669   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3261   -1.2059    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9329   -0.2426    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2115    1.3833    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7657    1.8451    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915   -0.2485    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6145   -0.8206    2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9701   -2.3857    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9941   -1.6692   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314   -3.4178   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504   -2.7095    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -3.2932    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   -1.8510    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -2.1812   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -1.5412    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -0.2556    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    2.1707    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    3.3102   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    2.6981   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    1.7590   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6572   -0.9945   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8966   -2.6733    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250   -1.5401    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -2.2926    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7539   -1.7296   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387   -2.3185    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9584   -1.8090   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6085   -2.7013    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8710   -0.3072    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3551    0.6808    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1396                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      28.206  -2.400   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      19.901  -4.020   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.146   5.105   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      18.576  -1.705   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      32.858   5.530   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.566  -4.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.578  -0.920   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.236  -3.225   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.232  -3.979   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.244  -0.899   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.564  -3.969   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.582   0.651   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.909  -0.879   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      28.206  -0.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.873  -1.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.539  -0.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.206   0.680   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.138  -1.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.125  -3.244   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.539   0.680   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.873   1.450   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.664   1.149   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.898  -3.234   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.664  -1.329   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.515  -4.047   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.563  -0.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.710  -0.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.685  -4.091   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.206   2.220   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.150  -0.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.251  -1.585   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.238  -3.256   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.142   2.613   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.239   3.861   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.608   3.087   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.570  -3.245   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.610   4.627   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.234  -4.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.903  -3.235   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.246  -0.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.909  -1.695   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.252   0.610   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.242  -1.685   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.911  -0.910   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.574  -1.674   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.899  -3.990   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.568  -3.214   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.893  -5.530   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.901  -3.204   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.907  -1.664   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.576  -0.889   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.234  -3.194   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.239  -1.654   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.897  -3.959   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0      27.945  -2.238   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      26.606  -0.244   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      24.130  -4.476   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   32   36                                                       
CONECT    3   34   37                                                       
CONECT    4   36   40                                                       
CONECT    5   37                                                            
CONECT    6   39                                                            
CONECT    7   41   43                                                       
CONECT    8   43   46                                                       
CONECT    9   47   49                                                       
CONECT   10   45                                                            
CONECT   11   49   52                                                       
CONECT   12   51                                                            
CONECT   13   53                                                            
CONECT   14    1   15   17   24                                             
CONECT   15   14   16   23   55                                             
CONECT   16   15   18   20   56                                             
CONECT   17   14   21   22   29                                             
CONECT   18   16   19   27   30                                             
CONECT   19   18   25   28   57                                             
CONECT   20   16   21                                                       
CONECT   21   17   20                                                       
CONECT   22   17   26   33                                                  
CONECT   23   15   25                                                       
CONECT   24   14   26                                                       
CONECT   25   19   23                                                       
CONECT   26   22   24                                                       
CONECT   27   18   31                                                       
CONECT   28   19   32                                                       
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   27   32                                                       
CONECT   32    2   28   31                                                  
CONECT   33   22   34   35                                                  
CONECT   34    3   33                                                       
CONECT   35   33   37                                                       
CONECT   36    2    4   38                                                  
CONECT   37    3    5   35                                                  
CONECT   38   36   39                                                       
CONECT   39    6   38   41                                                  
CONECT   40    4   41   42                                                  
CONECT   41    7   39   40                                                  
CONECT   42   40                                                            
CONECT   43    7    8   44                                                  
CONECT   44   43   45                                                       
CONECT   45   10   44   47                                                  
CONECT   46    8   47   48                                                  
CONECT   47    9   45   46                                                  
CONECT   48   46                                                            
CONECT   49    9   11   50                                                  
CONECT   50   49   51                                                       
CONECT   51   12   50   53                                                  
CONECT   52   11   53   54                                                  
CONECT   53   13   51   52                                                  
CONECT   54   52                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  128    0
END

COMPND    HMDB0015468
HETATM    1  C1  UNL     1      13.412   1.550  -0.917  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.304   0.955  -0.076  1.00  0.00           C  
HETATM    3  O1  UNL     1      11.153   0.761  -0.826  1.00  0.00           O  
HETATM    4  C3  UNL     1      10.294  -0.153  -0.212  1.00  0.00           C  
HETATM    5  O2  UNL     1       9.007   0.035  -0.699  1.00  0.00           O  
HETATM    6  C4  UNL     1       8.104   0.360   0.311  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.527   1.738   0.124  1.00  0.00           C  
HETATM    8  O3  UNL     1       8.259   2.349  -0.912  1.00  0.00           O  
HETATM    9  C6  UNL     1       6.095   1.736  -0.299  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.263   0.626   0.238  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.056   1.030   0.793  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.941   0.451   0.195  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.168  -0.400   1.181  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.655   0.472   2.161  1.00  0.00           O  
HETATM   15  C10 UNL     1       0.977  -0.977   0.453  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.149   0.213  -0.004  1.00  0.00           C  
HETATM   17  O6  UNL     1      -1.092  -0.171  -0.486  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.094   0.297   0.317  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.006   1.289  -0.424  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.602   0.517  -1.560  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.531  -0.584  -1.126  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.759  -1.424  -2.378  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.872  -0.114  -0.666  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.557   0.872  -1.536  1.00  0.00           C  
HETATM   25  C19 UNL     1      -7.938   0.502  -1.959  1.00  0.00           C  
HETATM   26  C20 UNL     1      -8.837  -0.000  -0.861  1.00  0.00           C  
HETATM   27  C21 UNL     1      -9.959  -0.747  -1.544  1.00  0.00           C  
HETATM   28  C22 UNL     1      -9.393   1.077  -0.010  1.00  0.00           C  
HETATM   29  C23 UNL     1     -10.825   0.897   0.378  1.00  0.00           C  
HETATM   30  C24 UNL     1     -11.802   1.746   0.070  1.00  0.00           C  
HETATM   31  C25 UNL     1     -13.036   1.256   0.602  1.00  0.00           C  
HETATM   32  O7  UNL     1     -14.187   1.824   0.493  1.00  0.00           O  
HETATM   33  O8  UNL     1     -12.770   0.076   1.246  1.00  0.00           O  
HETATM   34  C26 UNL     1     -11.404  -0.195   1.179  1.00  0.00           C  
HETATM   35  C27 UNL     1      -8.586   1.101   1.274  1.00  0.00           C  
HETATM   36  C28 UNL     1      -8.008  -0.297   1.410  1.00  0.00           C  
HETATM   37  C29 UNL     1      -8.128  -0.962   0.059  1.00  0.00           C  
HETATM   38  O9  UNL     1      -8.807  -2.165   0.237  1.00  0.00           O  
HETATM   39  C30 UNL     1      -6.786  -1.307  -0.528  1.00  0.00           C  
HETATM   40  C31 UNL     1      -6.195  -2.451   0.225  1.00  0.00           C  
HETATM   41  C32 UNL     1      -4.824  -2.266   0.739  1.00  0.00           C  
HETATM   42  C33 UNL     1      -3.886  -1.447  -0.098  1.00  0.00           C  
HETATM   43  C34 UNL     1      -2.993  -0.741   0.872  1.00  0.00           C  
HETATM   44  O10 UNL     1       0.846   1.008  -0.893  1.00  0.00           O  
HETATM   45  C35 UNL     1       2.021   1.506  -0.394  1.00  0.00           C  
HETATM   46  C36 UNL     1       2.751   2.382  -1.384  1.00  0.00           C  
HETATM   47  O11 UNL     1       6.002  -0.145   1.168  1.00  0.00           O  
HETATM   48  C37 UNL     1       7.050  -0.704   0.439  1.00  0.00           C  
HETATM   49  C38 UNL     1       7.585  -1.903   1.214  1.00  0.00           C  
HETATM   50  C39 UNL     1      10.838  -1.528  -0.461  1.00  0.00           C  
HETATM   51  C40 UNL     1      12.286  -1.556  -0.055  1.00  0.00           C  
HETATM   52  O12 UNL     1      12.445  -2.616   0.849  1.00  0.00           O  
HETATM   53  C41 UNL     1      12.754  -0.307   0.620  1.00  0.00           C  
HETATM   54  O13 UNL     1      12.419  -0.279   1.987  1.00  0.00           O  
HETATM   55  H1  UNL     1      12.991   1.975  -1.849  1.00  0.00           H  
HETATM   56  H2  UNL     1      14.190   0.813  -1.162  1.00  0.00           H  
HETATM   57  H3  UNL     1      13.908   2.410  -0.390  1.00  0.00           H  
HETATM   58  H4  UNL     1      12.058   1.703   0.716  1.00  0.00           H  
HETATM   59  H5  UNL     1      10.277   0.008   0.882  1.00  0.00           H  
HETATM   60  H6  UNL     1       8.684   0.376   1.259  1.00  0.00           H  
HETATM   61  H7  UNL     1       7.687   2.378   1.017  1.00  0.00           H  
HETATM   62  H8  UNL     1       8.708   3.164  -0.639  1.00  0.00           H  
HETATM   63  H9  UNL     1       5.644   2.697   0.086  1.00  0.00           H  
HETATM   64  H10 UNL     1       5.984   1.809  -1.420  1.00  0.00           H  
HETATM   65  H11 UNL     1       5.035  -0.085  -0.583  1.00  0.00           H  
HETATM   66  H12 UNL     1       3.236  -0.232  -0.626  1.00  0.00           H  
HETATM   67  H13 UNL     1       2.801  -1.132   1.679  1.00  0.00           H  
HETATM   68  H14 UNL     1       2.140   0.379   3.013  1.00  0.00           H  
HETATM   69  H15 UNL     1       0.401  -1.576   1.186  1.00  0.00           H  
HETATM   70  H16 UNL     1       1.247  -1.640  -0.381  1.00  0.00           H  
HETATM   71  H17 UNL     1      -0.015   0.813   0.914  1.00  0.00           H  
HETATM   72  H18 UNL     1      -1.655   0.862   1.160  1.00  0.00           H  
HETATM   73  H19 UNL     1      -3.730   1.679   0.291  1.00  0.00           H  
HETATM   74  H20 UNL     1      -2.330   2.048  -0.848  1.00  0.00           H  
HETATM   75  H21 UNL     1      -2.734  -0.004  -2.068  1.00  0.00           H  
HETATM   76  H22 UNL     1      -3.993   1.213  -2.289  1.00  0.00           H  
HETATM   77  H23 UNL     1      -5.017  -2.461  -2.180  1.00  0.00           H  
HETATM   78  H24 UNL     1      -5.485  -0.896  -3.056  1.00  0.00           H  
HETATM   79  H25 UNL     1      -3.811  -1.458  -2.994  1.00  0.00           H  
HETATM   80  H26 UNL     1      -5.702   0.337   0.356  1.00  0.00           H  
HETATM   81  H27 UNL     1      -6.603   1.867  -1.033  1.00  0.00           H  
HETATM   82  H28 UNL     1      -6.005   1.085  -2.499  1.00  0.00           H  
HETATM   83  H29 UNL     1      -8.413   1.390  -2.430  1.00  0.00           H  
HETATM   84  H30 UNL     1      -7.879  -0.265  -2.763  1.00  0.00           H  
HETATM   85  H31 UNL     1      -9.800  -0.819  -2.662  1.00  0.00           H  
HETATM   86  H32 UNL     1     -10.043  -1.799  -1.215  1.00  0.00           H  
HETATM   87  H33 UNL     1     -10.945  -0.236  -1.442  1.00  0.00           H  
HETATM   88  H34 UNL     1      -9.261   2.084  -0.473  1.00  0.00           H  
HETATM   89  H35 UNL     1     -11.639   2.667  -0.506  1.00  0.00           H  
HETATM   90  H36 UNL     1     -11.326  -1.206   0.685  1.00  0.00           H  
HETATM   91  H37 UNL     1     -10.933  -0.243   2.198  1.00  0.00           H  
HETATM   92  H38 UNL     1      -9.212   1.383   2.147  1.00  0.00           H  
HETATM   93  H39 UNL     1      -7.766   1.845   1.216  1.00  0.00           H  
HETATM   94  H40 UNL     1      -6.991  -0.249   1.810  1.00  0.00           H  
HETATM   95  H41 UNL     1      -8.614  -0.821   2.186  1.00  0.00           H  
HETATM   96  H42 UNL     1      -8.970  -2.386   1.169  1.00  0.00           H  
HETATM   97  H43 UNL     1      -6.994  -1.669  -1.577  1.00  0.00           H  
HETATM   98  H44 UNL     1      -6.231  -3.418  -0.363  1.00  0.00           H  
HETATM   99  H45 UNL     1      -6.850  -2.710   1.113  1.00  0.00           H  
HETATM  100  H46 UNL     1      -4.385  -3.293   0.915  1.00  0.00           H  
HETATM  101  H47 UNL     1      -4.903  -1.851   1.788  1.00  0.00           H  
HETATM  102  H48 UNL     1      -3.229  -2.181  -0.653  1.00  0.00           H  
HETATM  103  H49 UNL     1      -2.447  -1.541   1.441  1.00  0.00           H  
HETATM  104  H50 UNL     1      -3.655  -0.256   1.635  1.00  0.00           H  
HETATM  105  H51 UNL     1       1.739   2.171   0.470  1.00  0.00           H  
HETATM  106  H52 UNL     1       3.099   3.310  -0.889  1.00  0.00           H  
HETATM  107  H53 UNL     1       2.096   2.698  -2.224  1.00  0.00           H  
HETATM  108  H54 UNL     1       3.610   1.759  -1.771  1.00  0.00           H  
HETATM  109  H55 UNL     1       6.657  -0.994  -0.537  1.00  0.00           H  
HETATM  110  H56 UNL     1       7.897  -2.673   0.479  1.00  0.00           H  
HETATM  111  H57 UNL     1       8.425  -1.540   1.836  1.00  0.00           H  
HETATM  112  H58 UNL     1       6.782  -2.293   1.874  1.00  0.00           H  
HETATM  113  H59 UNL     1      10.754  -1.730  -1.560  1.00  0.00           H  
HETATM  114  H60 UNL     1      10.239  -2.318   0.049  1.00  0.00           H  
HETATM  115  H61 UNL     1      12.958  -1.809  -0.922  1.00  0.00           H  
HETATM  116  H62 UNL     1      11.608  -2.701   1.374  1.00  0.00           H  
HETATM  117  H63 UNL     1      13.871  -0.307   0.583  1.00  0.00           H  
HETATM  118  H64 UNL     1      12.355   0.681   2.290  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   53   58
CONECT    3    4
CONECT    4    5   50   59
CONECT    5    6
CONECT    6    7   48   60
CONECT    7    8    9   61
CONECT    8   62
CONECT    9   10   63   64
CONECT   10   11   47   65
CONECT   11   12
CONECT   12   13   45   66
CONECT   13   14   15   67
CONECT   14   68
CONECT   15   16   69   70
CONECT   16   17   44   71
CONECT   17   18
CONECT   18   19   43   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   23   42
CONECT   22   77   78   79
CONECT   23   24   39   80
CONECT   24   25   81   82
CONECT   25   26   83   84
CONECT   26   27   28   37
CONECT   27   85   86   87
CONECT   28   29   35   88
CONECT   29   30   30   34
CONECT   30   31   89
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   90   91
CONECT   35   36   92   93
CONECT   36   37   94   95
CONECT   37   38   39
CONECT   38   96
CONECT   39   40   97
CONECT   40   41   98   99
CONECT   41   42  100  101
CONECT   42   43  102
CONECT   43  103  104
CONECT   44   45
CONECT   45   46  105
CONECT   46  106  107  108
CONECT   47   48
CONECT   48   49  109
CONECT   49  110  111  112
CONECT   50   51  113  114
CONECT   51   52   53  115
CONECT   52  116
CONECT   53   54  117
CONECT   54  118
END

HMDB0015468
     RDKit          3D
Digitoxin
118125  0  0  0  0  0  0  0  0999 V2000
   13.4123    1.5498   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3043    0.9551   -0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1532    0.7612   -0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940   -0.1528   -0.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0073    0.0350   -0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    0.3604    0.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5270    1.7375    0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2592    2.3493   -0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    1.7358   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    0.6259    0.2381 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0564    1.0304    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    0.4509    0.1953 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1684   -0.3999    1.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6553    0.4716    2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -0.9768    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.2127   -0.0037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0925   -0.1707   -0.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.2970    0.3167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0061    1.2887   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016    0.5168   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -0.5835   -1.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7588   -1.4241   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -0.1136   -0.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5568    0.8724   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9379    0.5024   -1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8370   -0.0001   -0.8609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9588   -0.7469   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3930    1.0766   -0.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8247    0.8972    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8015    1.7463    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0362    1.2560    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1865    1.8244    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7704    0.0755    1.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4036   -0.1955    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5856    1.1005    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076   -0.2966    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1275   -0.9622    0.0590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8066   -2.1648    0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7856   -1.3071   -0.5282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1951   -2.4512    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240   -2.2663    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -1.4468   -0.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9930   -0.7409    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    1.0079   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    1.5058   -0.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7510    2.3822   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -0.1452    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0502   -0.7041    0.4392 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5847   -1.9028    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8383   -1.5280   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2864   -1.5565   -0.0546 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4453   -2.6157    0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7536   -0.3075    0.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4185   -0.2786    1.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910    1.9754   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900    0.8126   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9081    2.4098   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0579    1.7034    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2765    0.0082    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6840    0.3762    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6869    2.3777    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7081    3.1636   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442    2.6974    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    1.8086   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -0.0847   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363   -0.2315   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.1323    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    0.3791    3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -1.5760    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -1.6403   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    0.8126    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
Crystodigin	ChEBI
Digitoxoside	ChEBI
Digitoksin	HMDB
Digitoxinum	HMDB
Bürger, digitoxin	HMDB
Didier, digitoxin	HMDB
Digitoxin awd	HMDB
Digitoxin didier	HMDB
Digimed	HMDB
Digophton	HMDB
Nativelle, digitaline	HMDB
Digimerck	HMDB
Digitoxin bürger	HMDB
AWD, digitoxin	HMDB
Coramedan	HMDB
Digitaline nativelle	HMDB
Digitoxin philo	HMDB
Digitoxin-philo	HMDB

Molecular Formula

C₄₁H₆₄O₁₃

Average Mass

764.9391

Monoisotopic Mass

764.434692134

IUPAC Name

4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1

InChI Identifier

InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

InChI Key

WDJUZGPOPHTGOT-XUDUSOBPSA-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
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cardenolide glycoside (CHEBI:28544 )
cardanolide (C06955 )
Cardanolides and derivatives (C06955 )
Cardanolide and derivatives (C06955 )
Cardiac glycosides (C06955 )
Cardanolides and derivatives (LMST01120018 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	2.33	ALOGPS
logP	3.6	ChemAxon
logS	-4.4	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	5	ChemAxon
Polar Surface Area	182.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	191.72 m³·mol⁻¹	ChemAxon
Polarizability	83.54 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6s-0006224900-f4742cfd25e169006a71	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a70-0319222100-bea3c6b184e571520ea6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-057i-1529132100-9064e603378164f3a6ff	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xs-0114111900-18fd68a867e967c9eb96	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006t-1309122200-4bd32c7f47afcb5b41e8	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f7k-4109220000-0aa801db64fdf3061347	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0113001900-f5dd1ea4cb72d5606efa	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03yi-1920000300-3b483a0363bee036e99d	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07it-3911010000-a2fc3b8d5a5637c01cbd	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0w30-0701396700-e02084f39bd1fc586dee	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fu-4900001400-f7f7a9a96401f1317dd0	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01r6-5901001400-067cacc939d1c902b4c3	2021-10-11	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052g-9620000000-5ddc0df4702d2f0b8581	2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, DMSO-d6, experimental)		2014-09-23	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192362	Cholesterol side-chain cleavage enzyme, mitochondrial	Unknown	P05108	Homo sapiens
MMDBp0192630	Cytochrome P450 3A4	Unknown	P08684	Homo sapiens
MMDBp0192962	Sodium/potassium-transporting ATPase subunit alpha-1	Unknown	P05023	Homo sapiens
MMDBp0193419	Multidrug resistance protein 1	Transporter	P08183	Homo sapiens
MMDBp0193639	Solute carrier organic anion transporter family member 1A2	Transporter	P46721	Homo sapiens
MMDBp0194944	Solute carrier organic anion transporter family member 4C1	Transporter	Q6ZQN7	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1	Human ; Human feces

Exposure Sources

Source Type	Activity	Data Source	Reference
Not Available	Neurotoxicity	U.S. Environmental Protection Agency	CompTox
Drugs	Not Available	U.S. Environmental Protection Agency	CompTox
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0015468

DrugBank ID

DB01396

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Digitoxin

METLIN ID

Not Available

PubChem Compound

441207

PDB ID

Not Available

ChEBI ID

28544

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kurowski V, Iven H, Djonlagic H: Treatment of a patient with severe digitoxin intoxication by Fab fragments of anti-digitalis antibodies. Intensive Care Med. 1992;18(7):439-42. doi: 10.1007/BF01694351. [PubMed:1469187 ]
Johansson S, Lindholm P, Gullbo J, Larsson R, Bohlin L, Claeson P: Cytotoxicity of digitoxin and related cardiac glycosides in human tumor cells. Anticancer Drugs. 2001 Jun;12(5):475-83. doi: 10.1097/00001813-200106000-00009. [PubMed:11395576 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Hippius M, Humaid B, Sicker T, Hoffmann A, Gottler M, Hasford J: Adverse drug reaction monitoring--digitoxin overdosage in the elderly. Int J Clin Pharmacol Ther. 2001 Aug;39(8):336-43. doi: 10.5414/cpp39336. [PubMed:11515708 ]
Belz GG, Breithaupt-Grogler K, Osowski U: Treatment of congestive heart failure--current status of use of digitoxin. Eur J Clin Invest. 2001;31 Suppl 2:10-7. doi: 10.1046/j.1365-2362.2001.0310s2010.x. [PubMed:11525233 ]
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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 digitoxin (MMDBc0054455)

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Structure for #<Metabolite:0x00007fdb17eb92f0>

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