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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:21:21 UTC

Update Date

2021-09-26 22:58:20 UTC

HMDB ID

HMDB0248186

Secondary Accession Numbers

None

Metabolite Identification

Common Name

alpha-Acetyldigoxin

Description

Digoxin Impurity I belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Based on a literature review very few articles have been published on Digoxin Impurity I. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-acetyldigoxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha-Acetyldigoxin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004261503052D          

 58 65  0  0  0  0            999 V2000
   14.8238    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0117    0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7314   -0.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9193   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3875    0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678    0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163    2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8844    2.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2284    2.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4799    1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7602    1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6390   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8269   -1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7345   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2026   -1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 34 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 31 52  1  0  0  0  0
 26 52  1  0  0  0  0
 24 53  1  0  0  0  0
 53 54  1  0  0  0  0
 20 54  1  0  0  0  0
 54 55  1  0  0  0  0
 18 56  1  0  0  0  0
 56 57  1  0  0  0  0
 14 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

HMDB0248186
     RDKit          3D
alpha-Acetyldigoxin
124131  0  0  0  0  0  0  0  0999 V2000
   15.2830   -1.0466   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8910   -0.5259   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4500   -0.4460   -2.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0729   -0.1405   -0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7873    0.3460   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805   -0.3387    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415    0.4143    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282   -0.4206   -0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510   -0.3268   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -0.1693   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591   -0.2088   -2.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570   -1.2407   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -1.3266    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -1.7075    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -0.9962    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -0.7786   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    0.4613   -1.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -1.8058   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -1.8165   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -0.6453    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -0.0292   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -1.1337   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -0.5650   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0280   -0.9679    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518   -2.4921    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -0.3895    1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963   -0.4131    2.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623    0.6406    2.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665    0.7506    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101   -0.4896    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821   -0.3276   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6027   -0.3266   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9218   -1.4159   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9189    0.9311   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6250    2.1982   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3133    0.9730    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3614    1.4422   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1869    2.4795   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0613    2.5382   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9672    3.4077   -1.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7534    1.5102   -2.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6596    0.8110   -1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2138    1.8559    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7049    1.9691    1.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1601    0.7957    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6226   -0.3676    1.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -0.9017    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -2.1969    0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.4398    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187   -0.3253    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708   -1.9922    0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -1.6647    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450   -2.7065   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    1.2606   -1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479    2.3280   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6505    3.2003    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7186    1.8352    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7982    2.4593   -0.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5801   -1.5932   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4431   -1.6064   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9487   -0.1517   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4651    0.3584   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6240   -1.3748    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8777   -0.2990    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2590    1.2154    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    0.5186    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058    0.7859   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266    0.6748   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -0.9288   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852   -2.1648   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691   -0.2317    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    0.0519    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.6290   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    0.7172   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -2.8279   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147   -1.4512   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -2.6944   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    0.4589   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -2.0440   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -0.8764   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    0.5534   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7752   -0.8217   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -2.8832    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481   -2.9614   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -2.7769    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    0.7174    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -1.4063    2.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -0.1979    3.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319    0.4846    3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615    1.6254    2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2918    1.6657    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0530   -1.2817    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8602   -1.2031   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251    0.6054   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1350   -0.3753   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4406   -2.2197   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5272    2.8371   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3551    1.9265   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7546    2.7513   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6244   -0.0412    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2425    3.1873    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533004261503052D          

 58 65  0  0  0  0            999 V2000
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 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248186

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(OC(C)=O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3

> <INCHI_KEY>
HWKJSYYYURVNQU-UHFFFAOYSA-N

> <FORMULA>
C43H66O15

> <MOLECULAR_WEIGHT>
822.986

> <EXACT_MASS>
822.440171425

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
90.3611653285123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({6-[(6-{[11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.8078060823333333

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.009788420314287

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.151115861977114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976075008150179

> <JCHEM_POLAR_SURFACE_AREA>
209.12999999999997

> <JCHEM_REFRACTIVITY>
202.38430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxin ester derivative

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248186
     RDKit          3D
alpha-Acetyldigoxin
124131  0  0  0  0  0  0  0  0999 V2000
   15.2830   -1.0466   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8910   -0.5259   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4500   -0.4460   -2.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0729   -0.1405   -0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7873    0.3460   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805   -0.3387    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415    0.4143    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282   -0.4206   -0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510   -0.3268   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -0.1693   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591   -0.2088   -2.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570   -1.2407   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -1.3266    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -1.7075    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -0.9962    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -0.7786   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4729   -1.8165   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -0.6453    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -0.0292   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -1.1337   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -0.5650   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6120    1.7983    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0401   -0.1485    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -1.8795    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -0.4420    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      27.671   1.126   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.155   0.855   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      25.632  -0.593   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      24.116  -0.864   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.123   0.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.647   1.761   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      22.654   2.939   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      23.177   4.387   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      22.184   5.564   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      24.693   4.658   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.162   2.032   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      25.686   3.481   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      23.593  -2.313   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      22.077  -2.584   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.554  -4.032   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.546  -5.210   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      20.038  -4.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.045  -3.126   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.497  -3.939   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.067   0.406   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.575  -0.500   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      19.568  -1.678   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      21.084  -1.407   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      21.607   0.042   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6    2   12                                                  
CONECT   12   11                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15   57                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   56                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   54                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   53                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   52                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   35                                             
CONECT   30   29                                                            
CONECT   31   29   32   52                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   44                                                  
CONECT   35   34   29   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   44                                             
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   34   39   45                                             
CONECT   45   44                                                            
CONECT   46   41   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   46                                                       
CONECT   52   31   26                                                       
CONECT   53   24   54                                                       
CONECT   54   53   20   55                                                  
CONECT   55   54                                                            
CONECT   56   18   57                                                       
CONECT   57   56   14   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

COMPND    HMDB0248186
HETATM    1  C1  UNL     1      15.283  -1.047  -1.007  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.891  -0.526  -1.137  1.00  0.00           C  
HETATM    3  O1  UNL     1      13.450  -0.446  -2.339  1.00  0.00           O  
HETATM    4  O2  UNL     1      13.073  -0.140  -0.123  1.00  0.00           O  
HETATM    5  C3  UNL     1      11.787   0.346  -0.267  1.00  0.00           C  
HETATM    6  C4  UNL     1      10.680  -0.339   0.457  1.00  0.00           C  
HETATM    7  C5  UNL     1       9.342   0.414   0.220  1.00  0.00           C  
HETATM    8  O3  UNL     1       8.528  -0.421  -0.391  1.00  0.00           O  
HETATM    9  C6  UNL     1       7.151  -0.327  -0.074  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.373  -0.169  -1.316  1.00  0.00           C  
HETATM   11  O4  UNL     1       7.159  -0.209  -2.462  1.00  0.00           O  
HETATM   12  C8  UNL     1       5.257  -1.241  -1.419  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.676  -1.327   0.011  1.00  0.00           C  
HETATM   14  O5  UNL     1       3.397  -1.708   0.060  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.304  -0.996   0.215  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.523  -0.779  -1.075  1.00  0.00           C  
HETATM   17  O6  UNL     1       0.836   0.461  -1.012  1.00  0.00           O  
HETATM   18  C12 UNL     1       0.489  -1.806  -1.323  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.473  -1.816  -0.111  1.00  0.00           C  
HETATM   20  O7  UNL     1      -1.012  -0.645   0.014  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.096  -0.029  -0.020  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.919  -1.134  -1.125  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.278  -0.565  -1.170  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.028  -0.968   0.093  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.052  -2.492   0.125  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.209  -0.389   1.232  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.996  -0.413   2.523  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.062   0.641   2.378  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.666   0.751   1.014  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.410  -0.490   0.180  1.00  0.00           C  
HETATM   31  C24 UNL     1      -7.082  -0.328  -1.173  1.00  0.00           C  
HETATM   32  C25 UNL     1      -8.603  -0.327  -0.915  1.00  0.00           C  
HETATM   33  O8  UNL     1      -8.922  -1.416  -0.097  1.00  0.00           O  
HETATM   34  C26 UNL     1      -8.919   0.931  -0.155  1.00  0.00           C  
HETATM   35  C27 UNL     1      -8.625   2.198  -0.871  1.00  0.00           C  
HETATM   36  C28 UNL     1     -10.313   0.973   0.368  1.00  0.00           C  
HETATM   37  C29 UNL     1     -11.361   1.442  -0.536  1.00  0.00           C  
HETATM   38  C30 UNL     1     -12.187   2.480  -0.390  1.00  0.00           C  
HETATM   39  C31 UNL     1     -13.061   2.538  -1.559  1.00  0.00           C  
HETATM   40  O9  UNL     1     -13.967   3.408  -1.753  1.00  0.00           O  
HETATM   41  O10 UNL     1     -12.753   1.510  -2.418  1.00  0.00           O  
HETATM   42  C32 UNL     1     -11.660   0.811  -1.873  1.00  0.00           C  
HETATM   43  C33 UNL     1     -10.214   1.856   1.605  1.00  0.00           C  
HETATM   44  C34 UNL     1      -8.705   1.969   1.901  1.00  0.00           C  
HETATM   45  C35 UNL     1      -8.160   0.796   1.180  1.00  0.00           C  
HETATM   46  O11 UNL     1      -8.623  -0.368   1.774  1.00  0.00           O  
HETATM   47  C36 UNL     1      -2.834  -0.902   1.340  1.00  0.00           C  
HETATM   48  O12 UNL     1       0.335  -2.197   0.948  1.00  0.00           O  
HETATM   49  C37 UNL     1       1.374  -1.440   1.316  1.00  0.00           C  
HETATM   50  C38 UNL     1       0.919  -0.325   2.224  1.00  0.00           C  
HETATM   51  O13 UNL     1       5.571  -1.992   0.754  1.00  0.00           O  
HETATM   52  C39 UNL     1       6.859  -1.665   0.623  1.00  0.00           C  
HETATM   53  C40 UNL     1       7.745  -2.706  -0.080  1.00  0.00           C  
HETATM   54  O14 UNL     1       9.702   1.261  -1.024  1.00  0.00           O  
HETATM   55  C41 UNL     1      10.448   2.328  -0.531  1.00  0.00           C  
HETATM   56  C42 UNL     1       9.650   3.200   0.425  1.00  0.00           C  
HETATM   57  C43 UNL     1      11.719   1.835   0.132  1.00  0.00           C  
HETATM   58  O15 UNL     1      12.798   2.459  -0.474  1.00  0.00           O  
HETATM   59  H1  UNL     1      15.580  -1.593  -1.917  1.00  0.00           H  
HETATM   60  H2  UNL     1      15.443  -1.606  -0.084  1.00  0.00           H  
HETATM   61  H3  UNL     1      15.949  -0.152  -0.951  1.00  0.00           H  
HETATM   62  H4  UNL     1      11.465   0.358  -1.364  1.00  0.00           H  
HETATM   63  H5  UNL     1      10.624  -1.375   0.141  1.00  0.00           H  
HETATM   64  H6  UNL     1      10.878  -0.299   1.541  1.00  0.00           H  
HETATM   65  H7  UNL     1       9.259   1.215   0.873  1.00  0.00           H  
HETATM   66  H8  UNL     1       7.039   0.519   0.605  1.00  0.00           H  
HETATM   67  H9  UNL     1       5.806   0.786  -1.341  1.00  0.00           H  
HETATM   68  H10 UNL     1       7.427   0.675  -2.804  1.00  0.00           H  
HETATM   69  H11 UNL     1       4.501  -0.929  -2.134  1.00  0.00           H  
HETATM   70  H12 UNL     1       5.785  -2.165  -1.700  1.00  0.00           H  
HETATM   71  H13 UNL     1       4.669  -0.232   0.292  1.00  0.00           H  
HETATM   72  H14 UNL     1       2.607   0.052   0.470  1.00  0.00           H  
HETATM   73  H15 UNL     1       2.230  -0.629  -1.908  1.00  0.00           H  
HETATM   74  H16 UNL     1       0.675   0.717  -1.970  1.00  0.00           H  
HETATM   75  H17 UNL     1       0.805  -2.828  -1.495  1.00  0.00           H  
HETATM   76  H18 UNL     1      -0.115  -1.451  -2.207  1.00  0.00           H  
HETATM   77  H19 UNL     1      -1.178  -2.694  -0.301  1.00  0.00           H  
HETATM   78  H20 UNL     1      -2.956   0.459  -0.047  1.00  0.00           H  
HETATM   79  H21 UNL     1      -2.762  -2.044  -0.657  1.00  0.00           H  
HETATM   80  H22 UNL     1      -2.316  -0.876  -1.963  1.00  0.00           H  
HETATM   81  H23 UNL     1      -4.170   0.553  -1.156  1.00  0.00           H  
HETATM   82  H24 UNL     1      -4.775  -0.822  -2.097  1.00  0.00           H  
HETATM   83  H25 UNL     1      -4.249  -2.883   0.774  1.00  0.00           H  
HETATM   84  H26 UNL     1      -4.948  -2.961  -0.855  1.00  0.00           H  
HETATM   85  H27 UNL     1      -6.036  -2.777   0.600  1.00  0.00           H  
HETATM   86  H28 UNL     1      -4.144   0.717   0.979  1.00  0.00           H  
HETATM   87  H29 UNL     1      -5.462  -1.406   2.623  1.00  0.00           H  
HETATM   88  H30 UNL     1      -4.291  -0.198   3.330  1.00  0.00           H  
HETATM   89  H31 UNL     1      -6.832   0.485   3.173  1.00  0.00           H  
HETATM   90  H32 UNL     1      -5.562   1.625   2.637  1.00  0.00           H  
HETATM   91  H33 UNL     1      -6.292   1.666   0.499  1.00  0.00           H  
HETATM   92  H34 UNL     1      -7.053  -1.282   0.691  1.00  0.00           H  
HETATM   93  H35 UNL     1      -6.860  -1.203  -1.771  1.00  0.00           H  
HETATM   94  H36 UNL     1      -6.825   0.605  -1.688  1.00  0.00           H  
HETATM   95  H37 UNL     1      -9.135  -0.375  -1.855  1.00  0.00           H  
HETATM   96  H38 UNL     1      -8.441  -2.220  -0.482  1.00  0.00           H  
HETATM   97  H39 UNL     1      -9.527   2.837  -0.944  1.00  0.00           H  
HETATM   98  H40 UNL     1      -8.355   1.926  -1.934  1.00  0.00           H  
HETATM   99  H41 UNL     1      -7.755   2.751  -0.479  1.00  0.00           H  
HETATM  100  H42 UNL     1     -10.624  -0.041   0.786  1.00  0.00           H  
HETATM  101  H43 UNL     1     -12.243   3.187   0.424  1.00  0.00           H  
HETATM  102  H44 UNL     1     -10.808   1.033  -2.571  1.00  0.00           H  
HETATM  103  H45 UNL     1     -11.813  -0.279  -1.798  1.00  0.00           H  
HETATM  104  H46 UNL     1     -10.556   2.873   1.451  1.00  0.00           H  
HETATM  105  H47 UNL     1     -10.747   1.405   2.470  1.00  0.00           H  
HETATM  106  H48 UNL     1      -8.290   2.936   1.588  1.00  0.00           H  
HETATM  107  H49 UNL     1      -8.612   1.798   2.996  1.00  0.00           H  
HETATM  108  H50 UNL     1      -9.040  -0.149   2.667  1.00  0.00           H  
HETATM  109  H51 UNL     1      -2.572  -1.879   1.052  1.00  0.00           H  
HETATM  110  H52 UNL     1      -2.272  -0.442   2.139  1.00  0.00           H  
HETATM  111  H53 UNL     1       2.014  -2.087   2.012  1.00  0.00           H  
HETATM  112  H54 UNL     1       0.389  -0.715   3.117  1.00  0.00           H  
HETATM  113  H55 UNL     1       0.377   0.467   1.678  1.00  0.00           H  
HETATM  114  H56 UNL     1       1.818   0.202   2.685  1.00  0.00           H  
HETATM  115  H57 UNL     1       7.311  -1.563   1.635  1.00  0.00           H  
HETATM  116  H58 UNL     1       7.995  -2.381  -1.120  1.00  0.00           H  
HETATM  117  H59 UNL     1       7.335  -3.699  -0.094  1.00  0.00           H  
HETATM  118  H60 UNL     1       8.747  -2.734   0.427  1.00  0.00           H  
HETATM  119  H61 UNL     1      10.727   2.949  -1.391  1.00  0.00           H  
HETATM  120  H62 UNL     1       9.990   3.089   1.462  1.00  0.00           H  
HETATM  121  H63 UNL     1       9.789   4.288   0.154  1.00  0.00           H  
HETATM  122  H64 UNL     1       8.575   3.023   0.320  1.00  0.00           H  
HETATM  123  H65 UNL     1      11.698   1.924   1.218  1.00  0.00           H  
HETATM  124  H66 UNL     1      12.980   3.326  -0.003  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   57   62
CONECT    6    7   63   64
CONECT    7    8   54   65
CONECT    8    9
CONECT    9   10   52   66
CONECT   10   11   12   67
CONECT   11   68
CONECT   12   13   69   70
CONECT   13   14   51   71
CONECT   14   15
CONECT   15   16   49   72
CONECT   16   17   18   73
CONECT   17   74
CONECT   18   19   75   76
CONECT   19   20   48   77
CONECT   20   21
CONECT   21   22   47   78
CONECT   22   23   79   80
CONECT   23   24   81   82
CONECT   24   25   26   30
CONECT   25   83   84   85
CONECT   26   27   47   86
CONECT   27   28   87   88
CONECT   28   29   89   90
CONECT   29   30   45   91
CONECT   30   31   92
CONECT   31   32   93   94
CONECT   32   33   34   95
CONECT   33   96
CONECT   34   35   36   45
CONECT   35   97   98   99
CONECT   36   37   43  100
CONECT   37   38   38   42
CONECT   38   39  101
CONECT   39   40   40   41
CONECT   41   42
CONECT   42  102  103
CONECT   43   44  104  105
CONECT   44   45  106  107
CONECT   45   46
CONECT   46  108
CONECT   47  109  110
CONECT   48   49
CONECT   49   50  111
CONECT   50  112  113  114
CONECT   51   52
CONECT   52   53  115
CONECT   53  116  117  118
CONECT   54   55
CONECT   55   56   57  119
CONECT   56  120  121  122
CONECT   57   58  123
CONECT   58  124
END

HMDB0248186
     RDKit          3D
alpha-Acetyldigoxin
124131  0  0  0  0  0  0  0  0999 V2000
   15.2830   -1.0466   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8910   -0.5259   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4500   -0.4460   -2.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0729   -0.1405   -0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7873    0.3460   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805   -0.3387    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415    0.4143    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282   -0.4206   -0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510   -0.3268   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -0.1693   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591   -0.2088   -2.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570   -1.2407   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -1.3266    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -1.7075    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -0.9962    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -0.7786   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    0.4613   -1.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -1.8058   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -1.8165   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -0.6453    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -0.0292   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -1.1337   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -0.5650   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0280   -0.9679    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518   -2.4921    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -0.3895    1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963   -0.4131    2.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623    0.6406    2.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665    0.7506    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101   -0.4896    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821   -0.3276   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6027   -0.3266   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9218   -1.4159   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9189    0.9311   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6250    2.1982   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3133    0.9730    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3614    1.4422   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1869    2.4795   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0613    2.5382   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9672    3.4077   -1.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7534    1.5102   -2.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6596    0.8110   -1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2138    1.8559    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7049    1.9691    1.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1601    0.7957    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6226   -0.3676    1.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -0.9017    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -2.1969    0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.4398    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187   -0.3253    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708   -1.9922    0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -1.6647    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450   -2.7065   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    1.2606   -1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479    2.3280   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6505    3.2003    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7186    1.8352    0.1316 C   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

Not Available

Chemical Formula

C₄₃H₆₆O₁₅

Average Molecular Weight

822.986

Monoisotopic Molecular Weight

822.440171425

IUPAC Name

6-({6-[(6-{[11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate

Traditional Name

digoxin ester derivative

CAS Registry Number

Not Available

SMILES

CC1OC(CC(OC(C)=O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C

InChI Identifier

InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3

InChI Key

HWKJSYYYURVNQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
Oligosaccharide
12-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.88	ALOGPS
logP	2.81	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	209.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	202.38 m³·mol⁻¹	ChemAxon
Polarizability	90.36 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	276.411	30932474
DeepCCS	[M-H]-	274.165	30932474
DeepCCS	[M-2H]-	307.511	30932474
DeepCCS	[M+Na]+	282.192	30932474
AllCCS	[M+H]+	273.3	32859911
AllCCS	[M+H-H2O]+	273.5	32859911
AllCCS	[M+NH4]+	273.0	32859911
AllCCS	[M+Na]+	272.9	32859911
AllCCS	[M-H]-	242.6	32859911
AllCCS	[M+Na-2H]-	248.1	32859911
AllCCS	[M+HCOO]-	254.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Acetyldigoxin	CC1OC(CC(OC(C)=O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C	4681.2	Standard polar	33892256
alpha-Acetyldigoxin	CC1OC(CC(OC(C)=O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C	4970.9	Standard non polar	33892256
alpha-Acetyldigoxin	CC1OC(CC(OC(C)=O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C	6273.3	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 - alpha-Acetyldigoxin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Acetyldigoxin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Acetyldigoxin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Acetyldigoxin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Acetyldigoxin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	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 - alpha-Acetyldigoxin 10V, Positive-QTOF	splash10-024i-0224003970-7ed59c047392b88b2951	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetyldigoxin 20V, Positive-QTOF	splash10-01yo-0973001330-d180d905445ef24cf534	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetyldigoxin 40V, Positive-QTOF	splash10-00c1-1921001210-8b708ec17ce249cb9e58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetyldigoxin 10V, Negative-QTOF	splash10-00fr-1301014690-58a4b1b2012506df8718	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetyldigoxin 20V, Negative-QTOF	splash10-0a6r-9811012310-4b47c48c01b01cab7dda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Acetyldigoxin 40V, Negative-QTOF	splash10-052f-9300012110-5e66cbf8d739baf24543	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

369532

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

417452

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for alpha-Acetyldigoxin (HMDB0248186)

MOL for HMDB0248186 (alpha-Acetyldigoxin)

3D MOL for HMDB0248186 (alpha-Acetyldigoxin)

3D SDF for HMDB0248186 (alpha-Acetyldigoxin)

3D-SDF for HMDB0248186 (alpha-Acetyldigoxin)

PDB for HMDB0248186 (alpha-Acetyldigoxin)

3D PDB for HMDB0248186 (alpha-Acetyldigoxin)

SMILES for HMDB0248186 (alpha-Acetyldigoxin)

INCHI for HMDB0248186 (alpha-Acetyldigoxin)

Structure for HMDB0248186 (alpha-Acetyldigoxin)

3D Structure for HMDB0248186 (alpha-Acetyldigoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra