Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:36:34 UTC

Update Date

2021-09-26 23:03:10 UTC

HMDB ID

HMDB0251275

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Digitoxigenin bisdigitoxide

Description

4-[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one 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. 4-[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Digitoxigenin bisdigitoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Digitoxigenin bisdigitoxide 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


  Mrv1533004251504292D          

 45 51  0  0  0  0            999 V2000
    7.8814    6.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    5.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    4.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    6.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  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
    2.3905   -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
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    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
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 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
 25 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 22 42  1  0  0  0  0
 17 42  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0251278
     RDKit          3D
Digitoxin digitoxoside
 99105  0  0  0  0  0  0  0  0999 V2000
  -10.1590   -0.3291   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3978    0.3103   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1402   -0.2198   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4608   -0.0822   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352    0.3175   -0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269   -0.4925    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    0.1451    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -0.9570    2.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    1.0004    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    0.7271   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    0.8336   -0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -0.1776   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    0.0012   -1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -0.4202   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    0.1547   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.6397   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -0.5717    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.3138    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -0.5564    2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    0.3883    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -0.1729   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    0.3312   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -0.1715   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557   -0.0870    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -1.4196    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5890    0.7845    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944    0.3164   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4658    1.0397   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6356    0.3053   -1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4758    0.7283   -2.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6686   -0.9005   -1.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5252   -0.9420   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462    0.9215    1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047    0.7329    2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    0.7516    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    2.0722    0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -0.0861    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -0.8939   -0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -1.1819   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -0.7019   -2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1337    1.0246    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4387    0.4340    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1710    1.2845    1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2021    0.0180   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6442   -1.2935   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1991    0.3620   -3.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2344   -0.5186   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7538   -1.3377   -2.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4229    1.4019   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4818   -1.0366    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283   -1.3190    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311    0.6965    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5790   -1.7427    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    0.7236    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    2.0757    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    0.6453   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -1.2151   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    1.0150   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -0.6732   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -1.5348   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -0.1291   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.2054   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    2.0492   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    2.0103    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -1.6534    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -0.9952    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.7273    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -1.6417    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -0.3977    3.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    1.3433    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041   -1.2847   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    1.4129   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.1115   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499   -1.2659   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    0.3437   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -2.1909    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6235   -1.4217    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097   -1.6649    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    1.7915   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006    2.0404   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254   -1.7945   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9304   -1.1338    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627    1.9630    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2616    0.1722    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -0.1422    2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    1.6260    2.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    2.6310    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.9587    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.7314    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -2.2739   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105   -0.2440   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -1.5407   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3146    0.1149   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2715    1.9201   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4735    1.3366    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1400   -0.4816    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5582    1.9619    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1085    0.6579   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4293   -1.8083   -0.9270 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 26 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 17 37  1  0
 10 38  1  0
 38 39  1  0
 39 40  1  0
  4 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  2  1  0
 39  6  1  0
 37 12  1  0
 21 15  1  0
 35 24  1  0
 35 20  1  0
 32 27  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  4 50  1  0
  6 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 28 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
M  END


  Mrv1533004251504292D          

 45 51  0  0  0  0            999 V2000
    7.8814    6.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    5.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    4.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    6.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  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
    2.3905   -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
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    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
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 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
 25 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 22 42  1  0  0  0  0
 17 42  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251275

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(O)C1O)OC1C(O)CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O10/c1-18-31(39)26(36)15-30(42-18)45-32-19(2)43-29(16-27(32)37)44-22-7-10-33(3)21(14-22)5-6-25-24(33)8-11-34(4)23(9-12-35(25,34)40)20-13-28(38)41-17-20/h13,18-19,21-27,29-32,36-37,39-40H,5-12,14-17H2,1-4H3

> <INCHI_KEY>
CERUVRSAHAFOLZ-UHFFFAOYSA-N

> <FORMULA>
C35H54O10

> <MOLECULAR_WEIGHT>
634.807

> <EXACT_MASS>
634.371697939

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.75655484642844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
3.4207793550000023

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.086751026796247

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1826356814656895

> <JCHEM_PKA_STRONGEST_BASIC>
0.24222921575048695

> <JCHEM_POLAR_SURFACE_AREA>
144.14

> <JCHEM_REFRACTIVITY>
162.35840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251278
     RDKit          3D
Digitoxin digitoxoside
 99105  0  0  0  0  0  0  0  0999 V2000
  -10.1590   -0.3291   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3978    0.3103   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1402   -0.2198   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4608   -0.0822   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352    0.3175   -0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269   -0.4925    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    0.1451    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -0.9570    2.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    1.0004    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    0.7271   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    0.8336   -0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -0.1776   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    0.0012   -1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -0.4202   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    0.1547   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.6397   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -0.5717    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.3138    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -0.5564    2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    0.3883    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -0.1729   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    0.3312   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -0.1715   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557   -0.0870    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -1.4196    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5890    0.7845    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944    0.3164   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4658    1.0397   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6356    0.3053   -1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4758    0.7283   -2.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6686   -0.9005   -1.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5252   -0.9420   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462    0.9215    1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047    0.7329    2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    0.7516    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    2.0722    0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -0.0861    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -0.8939   -0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -1.1819   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -0.7019   -2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1337    1.0246    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4387    0.4340    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1710    1.2845    1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2021    0.0180   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6442   -1.2935   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1991    0.3620   -3.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2344   -0.5186   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7538   -1.3377   -2.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4229    1.4019   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4818   -1.0366    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283   -1.3190    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311    0.6965    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5790   -1.7427    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    0.7236    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    2.0757    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    0.6453   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -1.2151   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    1.0150   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -0.6732   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -1.5348   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -0.1291   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.2054   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    2.0492   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    2.0103    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -1.6534    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -0.9952    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.7273    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -1.6417    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -0.3977    3.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    1.3433    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041   -1.2847   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    1.4129   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.1115   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499   -1.2659   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    0.3437   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -2.1909    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6235   -1.4217    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097   -1.6649    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    1.7915   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006    2.0404   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254   -1.7945   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9304   -1.1338    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627    1.9630    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2616    0.1722    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -0.1422    2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    1.6260    2.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    2.6310    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.9587    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.7314    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -2.2739   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105   -0.2440   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -1.5407   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3146    0.1149   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2715    1.9201   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4735    1.3366    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1400   -0.4816    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5582    1.9619    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1085    0.6579   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4293   -1.8083   -0.9270 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 26 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 17 37  1  0
 10 38  1  0
 38 39  1  0
 39 40  1  0
  4 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  2  1  0
 39  6  1  0
 37 12  1  0
 21 15  1  0
 35 24  1  0
 35 20  1  0
 32 27  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  4 50  1  0
  6 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 28 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      14.712  12.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.189  10.909   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.181   9.731   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.142   8.012   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.150   9.189   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.634   8.918   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.673  10.638   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.680  11.815   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   44                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   43                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   20   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   34                                             
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   25   29   35                                             
CONECT   35   34                                                            
CONECT   36   31   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   36                                                       
CONECT   42   22   17                                                       
CONECT   43   15   44                                                       
CONECT   44   43   11   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

COMPND    HMDB0251275
HETATM    1  C1  UNL     1       9.499   2.762   0.654  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.915   1.409   0.410  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.038   1.464  -0.687  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.352   0.256  -0.803  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.680  -0.093   0.364  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.316  -0.168   0.193  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.735  -1.506   0.594  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.467  -2.214  -0.591  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.363  -1.228   1.222  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.712  -0.183   0.346  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.357  -0.060   0.547  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.605  -0.315  -0.609  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.142   0.871  -1.080  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.566   0.966  -0.706  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.250  -0.378  -0.743  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.051  -0.924  -2.157  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.504  -1.233   0.261  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.353  -2.411   0.571  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.523  -1.919   1.415  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.085  -0.611   0.951  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.719  -0.303  -0.488  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.318   1.009  -0.868  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.832   0.850  -0.882  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.312   0.513   0.481  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.268   1.756   1.384  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.718   0.012   0.568  1.00  0.00           C  
HETATM   27  C23 UNL     1      -8.744   0.676  -0.216  1.00  0.00           C  
HETATM   28  C24 UNL     1      -9.731   1.385   0.306  1.00  0.00           C  
HETATM   29  C25 UNL     1     -10.565   1.902  -0.752  1.00  0.00           C  
HETATM   30  O5  UNL     1     -11.596   2.623  -0.566  1.00  0.00           O  
HETATM   31  O6  UNL     1     -10.033   1.469  -1.937  1.00  0.00           O  
HETATM   32  C26 UNL     1      -8.932   0.652  -1.671  1.00  0.00           C  
HETATM   33  C27 UNL     1      -7.652  -1.482   0.296  1.00  0.00           C  
HETATM   34  C28 UNL     1      -6.232  -1.848   0.603  1.00  0.00           C  
HETATM   35  C29 UNL     1      -5.556  -0.623   1.124  1.00  0.00           C  
HETATM   36  O7  UNL     1      -5.825  -0.513   2.510  1.00  0.00           O  
HETATM   37  C30 UNL     1      -0.186  -1.550  -0.372  1.00  0.00           C  
HETATM   38  O8  UNL     1       3.320   1.029   0.613  1.00  0.00           O  
HETATM   39  C31 UNL     1       4.643   0.893   1.032  1.00  0.00           C  
HETATM   40  C32 UNL     1       5.356   2.212   0.765  1.00  0.00           C  
HETATM   41  C33 UNL     1       8.356  -0.795  -1.229  1.00  0.00           C  
HETATM   42  C34 UNL     1       9.403  -0.919  -0.153  1.00  0.00           C  
HETATM   43  O9  UNL     1      10.365  -1.863  -0.455  1.00  0.00           O  
HETATM   44  C35 UNL     1      10.035   0.444   0.044  1.00  0.00           C  
HETATM   45  O10 UNL     1      10.958   0.410   1.062  1.00  0.00           O  
HETATM   46  H1  UNL     1       9.078   3.565   0.032  1.00  0.00           H  
HETATM   47  H2  UNL     1       9.343   3.009   1.743  1.00  0.00           H  
HETATM   48  H3  UNL     1      10.609   2.781   0.521  1.00  0.00           H  
HETATM   49  H4  UNL     1       8.344   1.033   1.285  1.00  0.00           H  
HETATM   50  H5  UNL     1       6.608   0.402  -1.641  1.00  0.00           H  
HETATM   51  H6  UNL     1       5.067   0.076  -0.874  1.00  0.00           H  
HETATM   52  H7  UNL     1       5.387  -2.055   1.277  1.00  0.00           H  
HETATM   53  H8  UNL     1       4.782  -1.729  -1.394  1.00  0.00           H  
HETATM   54  H9  UNL     1       3.472  -0.908   2.273  1.00  0.00           H  
HETATM   55  H10 UNL     1       2.831  -2.191   1.225  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.918  -0.463  -0.707  1.00  0.00           H  
HETATM   57  H12 UNL     1       1.369  -0.562  -1.406  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.060   1.006  -2.198  1.00  0.00           H  
HETATM   59  H14 UNL     1       0.382   1.786  -0.671  1.00  0.00           H  
HETATM   60  H15 UNL     1      -1.652   1.354   0.335  1.00  0.00           H  
HETATM   61  H16 UNL     1      -2.064   1.705  -1.368  1.00  0.00           H  
HETATM   62  H17 UNL     1      -2.306  -2.019  -2.161  1.00  0.00           H  
HETATM   63  H18 UNL     1      -1.048  -0.745  -2.537  1.00  0.00           H  
HETATM   64  H19 UNL     1      -2.804  -0.431  -2.790  1.00  0.00           H  
HETATM   65  H20 UNL     1      -1.287  -0.621   1.176  1.00  0.00           H  
HETATM   66  H21 UNL     1      -1.841  -3.186   1.181  1.00  0.00           H  
HETATM   67  H22 UNL     1      -2.795  -2.823  -0.352  1.00  0.00           H  
HETATM   68  H23 UNL     1      -4.267  -2.710   1.580  1.00  0.00           H  
HETATM   69  H24 UNL     1      -3.073  -1.725   2.434  1.00  0.00           H  
HETATM   70  H25 UNL     1      -3.682   0.257   1.549  1.00  0.00           H  
HETATM   71  H26 UNL     1      -4.219  -1.090  -1.103  1.00  0.00           H  
HETATM   72  H27 UNL     1      -3.989   1.863  -0.278  1.00  0.00           H  
HETATM   73  H28 UNL     1      -4.023   1.215  -1.935  1.00  0.00           H  
HETATM   74  H29 UNL     1      -6.062   0.020  -1.573  1.00  0.00           H  
HETATM   75  H30 UNL     1      -6.258   1.836  -1.198  1.00  0.00           H  
HETATM   76  H31 UNL     1      -5.359   2.345   1.204  1.00  0.00           H  
HETATM   77  H32 UNL     1      -6.312   1.482   2.436  1.00  0.00           H  
HETATM   78  H33 UNL     1      -7.135   2.409   1.145  1.00  0.00           H  
HETATM   79  H34 UNL     1      -7.965   0.084   1.697  1.00  0.00           H  
HETATM   80  H35 UNL     1      -9.921   1.576   1.376  1.00  0.00           H  
HETATM   81  H36 UNL     1      -9.183  -0.386  -2.031  1.00  0.00           H  
HETATM   82  H37 UNL     1      -8.100   1.030  -2.277  1.00  0.00           H  
HETATM   83  H38 UNL     1      -8.409  -1.965   0.943  1.00  0.00           H  
HETATM   84  H39 UNL     1      -7.946  -1.718  -0.747  1.00  0.00           H  
HETATM   85  H40 UNL     1      -6.287  -2.680   1.365  1.00  0.00           H  
HETATM   86  H41 UNL     1      -5.771  -2.219  -0.347  1.00  0.00           H  
HETATM   87  H42 UNL     1      -5.059  -0.086   2.966  1.00  0.00           H  
HETATM   88  H43 UNL     1      -0.314  -2.189  -1.278  1.00  0.00           H  
HETATM   89  H44 UNL     1       0.374  -2.203   0.356  1.00  0.00           H  
HETATM   90  H45 UNL     1       4.741   0.685   2.108  1.00  0.00           H  
HETATM   91  H46 UNL     1       4.687   3.024   1.165  1.00  0.00           H  
HETATM   92  H47 UNL     1       6.295   2.282   1.324  1.00  0.00           H  
HETATM   93  H48 UNL     1       5.446   2.305  -0.322  1.00  0.00           H  
HETATM   94  H49 UNL     1       7.883  -1.771  -1.429  1.00  0.00           H  
HETATM   95  H50 UNL     1       8.866  -0.397  -2.130  1.00  0.00           H  
HETATM   96  H51 UNL     1       8.883  -1.192   0.788  1.00  0.00           H  
HETATM   97  H52 UNL     1      10.864  -2.087   0.355  1.00  0.00           H  
HETATM   98  H53 UNL     1      10.459   0.778  -0.920  1.00  0.00           H  
HETATM   99  H54 UNL     1      11.719  -0.176   0.814  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   44   49
CONECT    3    4
CONECT    4    5   41   50
CONECT    5    6
CONECT    6    7   39   51
CONECT    7    8    9   52
CONECT    8   53
CONECT    9   10   54   55
CONECT   10   11   38   56
CONECT   11   12
CONECT   12   13   37   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   17   21
CONECT   16   62   63   64
CONECT   17   18   37   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   35   70
CONECT   21   22   71
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   26   35
CONECT   25   76   77   78
CONECT   26   27   33   79
CONECT   27   28   28   32
CONECT   28   29   80
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   81   82
CONECT   33   34   83   84
CONECT   34   35   85   86
CONECT   35   36
CONECT   36   87
CONECT   37   88   89
CONECT   38   39
CONECT   39   40   90
CONECT   40   91   92   93
CONECT   41   42   94   95
CONECT   42   43   44   96
CONECT   43   97
CONECT   44   45   98
CONECT   45   99
END

HMDB0251278
     RDKit          3D
Digitoxin digitoxoside
 99105  0  0  0  0  0  0  0  0999 V2000
  -10.1590   -0.3291   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3978    0.3103   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1402   -0.2198   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4608   -0.0822   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352    0.3175   -0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269   -0.4925    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    0.1451    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -0.9570    2.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    1.0004    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    0.7271   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    0.8336   -0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -0.1776   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    0.0012   -1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -0.4202   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    0.1547   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.6397   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -0.5717    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -0.3138    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -0.5564    2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    0.3883    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -0.1729   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    0.3312   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -0.1715   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557   -0.0870    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -1.4196    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5890    0.7845    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944    0.3164   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4658    1.0397   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6356    0.3053   -1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4758    0.7283   -2.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6686   -0.9005   -1.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5252   -0.9420   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462    0.9215    1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047    0.7329    2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    0.7516    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    2.0722    0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -0.0861    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -0.8939   -0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -1.1819   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -0.7019   -2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1337    1.0246    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4387    0.4340    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1710    1.2845    1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2021    0.0180   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6442   -1.2935   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1991    0.3620   -3.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2344   -0.5186   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7538   -1.3377   -2.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4229    1.4019   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4818   -1.0366    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283   -1.3190    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311    0.6965    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5790   -1.7427    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    0.7236    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    2.0757    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    0.6453   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -1.2151   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    1.0150   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -0.6732   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -1.5348   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -0.1291   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.2054   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    2.0492   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    2.0103    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -1.6534    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -0.9952    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.7273    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -1.6417    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -0.3977    3.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    1.3433    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041   -1.2847   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    1.4129   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.1115   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499   -1.2659   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    0.3437   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -2.1909    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6235   -1.4217    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097   -1.6649    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    1.7915   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006    2.0404   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254   -1.7945   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9304   -1.1338    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627    1.9630    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2616    0.1722    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -0.1422    2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    1.6260    2.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    2.6310    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.9587    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.7314    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -2.2739   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105   -0.2440   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -1.5407   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3146    0.1149   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2715    1.9201   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4735    1.3366    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1400   -0.4816    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5582    1.9619    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1085    0.6579   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4293   -1.8083   -0.9270 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 26 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 17 37  1  0
 10 38  1  0
 38 39  1  0
 39 40  1  0
  4 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  2  1  0
 39  6  1  0
 37 12  1  0
 21 15  1  0
 35 24  1  0
 35 20  1  0
 32 27  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  4 50  1  0
  6 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 28 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₁₀

Average Molecular Weight

634.807

Monoisotopic Molecular Weight

634.371697939

IUPAC Name

4-[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

Traditional Name

4-[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC1OC(CC(O)C1O)OC1C(O)CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)OC1C

InChI Identifier

InChI=1S/C35H54O10/c1-18-31(39)26(36)15-30(42-18)45-32-19(2)43-29(16-27(32)37)44-22-7-10-33(3)21(14-22)5-6-25-24(33)8-11-34(4)23(9-12-35(25,34)40)20-13-28(38)41-17-20/h13,18-19,21-27,29-32,36-37,39-40H,5-12,14-17H2,1-4H3

InChI Key

CERUVRSAHAFOLZ-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
14-hydroxysteroid
Hydroxysteroid
Disaccharide
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
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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)

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	1.91	ALOGPS
logP	3.42	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	162.36 m³·mol⁻¹	ChemAxon
Polarizability	70.76 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	270.138	30932474
DeepCCS	[M+Na]+	245.562	30932474
AllCCS	[M+H]+	247.3	32859911
AllCCS	[M+H-H2O]+	246.7	32859911
AllCCS	[M+NH4]+	247.7	32859911
AllCCS	[M+Na]+	247.9	32859911
AllCCS	[M-H]-	221.3	32859911
AllCCS	[M+Na-2H]-	225.1	32859911
AllCCS	[M+HCOO]-	229.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Digitoxigenin bisdigitoxide,1TMS,isomer #1	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)OC2C)CC(O[Si](C)(C)C)C1O	5194.0	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,1TMS,isomer #1	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)OC2C)CC(O[Si](C)(C)C)C1O	4772.8	Standard non polar	33892256
Digitoxigenin bisdigitoxide,1TMS,isomer #1	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)OC2C)CC(O[Si](C)(C)C)C1O	6085.9	Standard polar	33892256
Digitoxigenin bisdigitoxide,1TMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C)C(C)O1	5200.6	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,1TMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C)C(C)O1	4799.9	Standard non polar	33892256
Digitoxigenin bisdigitoxide,1TMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C)C(C)O1	6060.6	Standard polar	33892256
Digitoxigenin bisdigitoxide,1TMS,isomer #3	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O)C1O	5199.8	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,1TMS,isomer #3	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O)C1O	4726.6	Standard non polar	33892256
Digitoxigenin bisdigitoxide,1TMS,isomer #3	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O)C1O	6036.9	Standard polar	33892256
Digitoxigenin bisdigitoxide,1TMS,isomer #4	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)OC2C)CC(O)C1O	5204.4	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,1TMS,isomer #4	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)OC2C)CC(O)C1O	4742.0	Standard non polar	33892256
Digitoxigenin bisdigitoxide,1TMS,isomer #4	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)OC2C)CC(O)C1O	6055.3	Standard polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #1	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O[Si](C)(C)C)C1O	5122.0	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #1	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O[Si](C)(C)C)C1O	4720.0	Standard non polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #1	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O[Si](C)(C)C)C1O	5937.1	Standard polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #2	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)OC2C)CC(O[Si](C)(C)C)C1O	5101.4	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #2	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)OC2C)CC(O[Si](C)(C)C)C1O	4729.2	Standard non polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #2	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)OC2C)CC(O[Si](C)(C)C)C1O	5951.9	Standard polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O1	5141.6	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O1	4778.7	Standard non polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O1	5911.5	Standard polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #4	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C)C(C)O1	5117.0	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #4	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C)C(C)O1	4767.5	Standard non polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #4	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C)C(C)O1	5922.3	Standard polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #5	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O)C1O[Si](C)(C)C	5145.5	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #5	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O)C1O[Si](C)(C)C	4754.8	Standard non polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #5	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O)C1O[Si](C)(C)C	5903.9	Standard polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #6	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)CC2O[Si](C)(C)C)CC(O)C1O	5126.8	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #6	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)CC2O[Si](C)(C)C)CC(O)C1O	4678.9	Standard non polar	33892256
Digitoxigenin bisdigitoxide,2TMS,isomer #6	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)CC2O[Si](C)(C)C)CC(O)C1O	5897.2	Standard polar	33892256
Digitoxigenin bisdigitoxide,3TMS,isomer #1	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)CC2O[Si](C)(C)C)CC(O[Si](C)(C)C)C1O	4937.1	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,3TMS,isomer #1	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)CC2O[Si](C)(C)C)CC(O[Si](C)(C)C)C1O	4665.6	Standard non polar	33892256
Digitoxigenin bisdigitoxide,3TMS,isomer #1	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)CC2O[Si](C)(C)C)CC(O[Si](C)(C)C)C1O	5771.9	Standard polar	33892256
Digitoxigenin bisdigitoxide,3TMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O[Si](C)(C)C)C1OC1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O1	5039.2	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,3TMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O[Si](C)(C)C)C1OC1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O1	4734.1	Standard non polar	33892256
Digitoxigenin bisdigitoxide,3TMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O[Si](C)(C)C)C1OC1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O1	5727.6	Standard polar	33892256
Digitoxigenin bisdigitoxide,3TMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)CC(O)C1OC1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O1	4970.5	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,3TMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)CC(O)C1OC1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O1	4715.9	Standard non polar	33892256
Digitoxigenin bisdigitoxide,3TMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C)C2)CC(O)C1OC1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)O1	5745.8	Standard polar	33892256
Digitoxigenin bisdigitoxide,3TMS,isomer #4	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)CC2O[Si](C)(C)C)CC(O)C1O[Si](C)(C)C	4972.4	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,3TMS,isomer #4	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)CC2O[Si](C)(C)C)CC(O)C1O[Si](C)(C)C	4701.5	Standard non polar	33892256
Digitoxigenin bisdigitoxide,3TMS,isomer #4	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)CC2O[Si](C)(C)C)CC(O)C1O[Si](C)(C)C	5736.0	Standard polar	33892256
Digitoxigenin bisdigitoxide,1TBDMS,isomer #1	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)OC2C)CC(O[Si](C)(C)C(C)(C)C)C1O	5396.3	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,1TBDMS,isomer #1	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)OC2C)CC(O[Si](C)(C)C(C)(C)C)C1O	5039.4	Standard non polar	33892256
Digitoxigenin bisdigitoxide,1TBDMS,isomer #1	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)OC2C)CC(O[Si](C)(C)C(C)(C)C)C1O	6189.8	Standard polar	33892256
Digitoxigenin bisdigitoxide,1TBDMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)O1	5415.1	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,1TBDMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)O1	5068.8	Standard non polar	33892256
Digitoxigenin bisdigitoxide,1TBDMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)O1	6167.7	Standard polar	33892256
Digitoxigenin bisdigitoxide,1TBDMS,isomer #3	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C(C)(C)C)CC(O)C1O	5405.4	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,1TBDMS,isomer #3	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C(C)(C)C)CC(O)C1O	4981.2	Standard non polar	33892256
Digitoxigenin bisdigitoxide,1TBDMS,isomer #3	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C(C)(C)C)CC(O)C1O	6142.9	Standard polar	33892256
Digitoxigenin bisdigitoxide,1TBDMS,isomer #4	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C(C)(C)C)C3)OC2C)CC(O)C1O	5407.2	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,1TBDMS,isomer #4	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C(C)(C)C)C3)OC2C)CC(O)C1O	4989.9	Standard non polar	33892256
Digitoxigenin bisdigitoxide,1TBDMS,isomer #4	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C(C)(C)C)C3)OC2C)CC(O)C1O	6147.0	Standard polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #1	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1O	5506.0	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #1	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1O	5162.7	Standard non polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #1	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1O	6090.2	Standard polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #2	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C(C)(C)C)C3)OC2C)CC(O[Si](C)(C)C(C)(C)C)C1O	5487.4	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #2	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C(C)(C)C)C3)OC2C)CC(O[Si](C)(C)C(C)(C)C)C1O	5175.7	Standard non polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #2	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C(C)(C)C)C3)OC2C)CC(O[Si](C)(C)C(C)(C)C)C1O	6089.8	Standard polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O1	5530.6	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O1	5242.5	Standard non polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)O1	6070.7	Standard polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #4	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C(C)(C)C)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)O1	5511.5	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #4	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C(C)(C)C)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)O1	5219.6	Standard non polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #4	CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O[Si](C)(C)C(C)(C)C)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)O1	6063.6	Standard polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #5	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C(C)(C)C)CC(O)C1O[Si](C)(C)C(C)(C)C	5534.8	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #5	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C(C)(C)C)CC(O)C1O[Si](C)(C)C(C)(C)C	5209.8	Standard non polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #5	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C(C)(C)C)CC(O)C1O[Si](C)(C)C(C)(C)C	6061.6	Standard polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #6	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C(C)(C)C)C3)CC2O[Si](C)(C)C(C)(C)C)CC(O)C1O	5515.1	Semi standard non polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #6	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C(C)(C)C)C3)CC2O[Si](C)(C)C(C)(C)C)CC(O)C1O	5119.5	Standard non polar	33892256
Digitoxigenin bisdigitoxide,2TBDMS,isomer #6	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C(C)(C)C)C3)CC2O[Si](C)(C)C(C)(C)C)CC(O)C1O	6037.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin bisdigitoxide 10V, Positive-QTOF	splash10-00kr-0122039000-1c0d5f7eb939817c1429	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin bisdigitoxide 20V, Positive-QTOF	splash10-02g9-3964658000-b1def4947b462865afde	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin bisdigitoxide 40V, Positive-QTOF	splash10-0bt9-6924130000-134102fcdeae7de8fa8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin bisdigitoxide 10V, Negative-QTOF	splash10-001i-0301059000-fac3489d0bcddba23ed1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin bisdigitoxide 20V, Negative-QTOF	splash10-00a6-6903334000-99bcd85061cbdea695ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin bisdigitoxide 40V, Negative-QTOF	splash10-052g-9603220000-4d005e145c3fa5cd19d4	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13084074

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 Digitoxigenin bisdigitoxide (HMDB0251275)

MOL for HMDB0251275 (Digitoxigenin bisdigitoxide)

3D MOL for HMDB0251275 (Digitoxigenin bisdigitoxide)

3D SDF for HMDB0251275 (Digitoxigenin bisdigitoxide)

3D-SDF for HMDB0251275 (Digitoxigenin bisdigitoxide)

PDB for HMDB0251275 (Digitoxigenin bisdigitoxide)

3D PDB for HMDB0251275 (Digitoxigenin bisdigitoxide)

SMILES for HMDB0251275 (Digitoxigenin bisdigitoxide)

INCHI for HMDB0251275 (Digitoxigenin bisdigitoxide)

Structure for HMDB0251275 (Digitoxigenin bisdigitoxide)

3D Structure for HMDB0251275 (Digitoxigenin bisdigitoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra