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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:01:28 UTC

Update Date

2021-09-14 15:18:05 UTC

HMDB ID

HMDB0060818

Secondary Accession Numbers

HMDB60818

Metabolite Identification

Common Name

Digoxigenin bisdigitoxoside

Description

Digoxigenin bisdigitoxoside is a metabolite of digoxin. Digoxin is a purified cardiac glycoside and extracted from the foxglove plant, Digitalis lanata. Its corresponding aglycone is digoxigenin, and its acetyl derivative is acetyldigoxin. Digoxin is widely used in the treatment of various heart conditions, namely atrial fibrillation, atrial flutter and sometimes heart failure that cannot be controlled by other medication. Digoxin preparations are commonly marketed under the trade names Lanoxin, Digitek, and Lanoxicaps. (Wikipedia)

Structure

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

  Mrv0541 07041312012D          

 46 52  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
    2.6421   -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
    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
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 25 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 22 43  1  0  0  0  0
 17 43  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0060818
     RDKit          3D
Digoxigenin bisdigitoxoside
100106  0  0  0  0  0  0  0  0999 V2000
   10.4300   -1.2859    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426   -0.4142   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344    0.0531    0.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5950    0.6381   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138   -0.3798   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -0.1409   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -1.2370    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -2.5002    0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -0.9976    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -0.7504   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -1.4954   -0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -0.7862   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6440   -0.1190    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    0.4303   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    0.1768   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8193    0.7040   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303    0.8802   -2.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5832   -0.3465   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8339   -1.4667   -1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9336    0.0088   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1655    1.3993    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3568    1.8058    1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5500    3.2416    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7638    3.9596    2.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4640    3.6775    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3498    2.5612   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0985   -0.9804    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7534   -1.1894    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7726   -1.0162    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206   -2.2723    0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
 46100  1  0
M  END

  Mrv0541 07041312012D          

 46 52  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
    2.6421   -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
    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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 25 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 22 43  1  0  0  0  0
 17 43  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060818

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(O)C1O)OC1C(O)CC(OC2CCC3(C)C(CCC4C3CC(O)C3(C)C(CCC43O)C3=CC(=O)OC3)C2)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3

> <INCHI_KEY>
NTSBMKIZRSBFTA-UHFFFAOYSA-N

> <FORMULA>
C35H54O11

> <MOLECULAR_WEIGHT>
650.7967

> <EXACT_MASS>
650.36661257

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
71.50529739084377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <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)-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
2.189968288000001

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.033559814773213

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.15111589400667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976075008150179

> <JCHEM_POLAR_SURFACE_AREA>
164.36999999999998

> <JCHEM_REFRACTIVITY>
163.87390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
card-20(22)-enolide derivative

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060818
     RDKit          3D
Digoxigenin bisdigitoxoside
100106  0  0  0  0  0  0  0  0999 V2000
   10.4300   -1.2859    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426   -0.4142   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344    0.0531    0.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5950    0.6381   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138   -0.3798   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -0.1409   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -1.2370    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -2.5002    0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -0.9976    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -0.7504   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -1.4954   -0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -0.7862   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -1.1019   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -0.4950   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.1525   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    1.5008    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -0.7742    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -0.3229    2.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720   -0.8173    2.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.1190    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    0.4303   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    0.1768   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8193    0.7040   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303    0.8802   -2.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5832   -0.3465   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8339   -1.4667   -1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9336    0.0088   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1655    1.3993    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3568    1.8058    1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5500    3.2416    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7638    3.9596    2.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4640    3.6775    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3498    2.5612   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0985   -0.9804    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7534   -1.1894    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7726   -1.0162    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206   -2.2723    0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.9060    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -0.9908   -1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -0.0642   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   -0.1010   -2.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3006    1.3259   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    1.9199   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3174    2.6728    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5315    0.7546   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4623    1.0360    0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9709   -2.3042    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5082   -1.3126    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3178   -0.8335    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2779   -0.9753   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328    1.3929    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    0.8180    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5166   -1.0912    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868   -2.8596    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.1583    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.8897    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    0.3600   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    0.2862   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -2.2335   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -0.7892   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.2056   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -1.3379   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402    1.7587   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    2.3396    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    1.5720    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -1.7858    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -0.7697    3.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    0.7887    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -1.9201    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -0.7113    3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    0.7011    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973    1.5640    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -0.8543   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    0.8434   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    1.6437   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    0.2650   -3.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9753   -2.1189   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2041   -0.9669   -2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7253   -2.0537   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7309   -0.2809   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3648    1.1805    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160    2.7897   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3062    2.4360   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8632   -0.5951    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5170   -1.9405    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5844   -0.4320    2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6788   -2.1845    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898   -3.0139    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -0.2083    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -1.9146    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907    0.9436   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730   -0.9135   -2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -0.3516   -3.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786    0.8445   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450    2.1797   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105    0.5998   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002    2.5758   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    2.2415    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0568    0.5344   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6281    1.9885    0.6659 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
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 27 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 17 38  1  0
 10 39  1  0
 39 40  1  0
 40 41  1  0
  4 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45  2  1  0
 40  6  1  0
 38 12  1  0
 21 15  1  0
 36 25  1  0
 36 20  1  0
 33 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  4 51  1  0
  6 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 24 76  1  0
 26 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 29 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
 46100  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         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      16.121   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  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.985   1.134   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   46  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   45                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   20   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   35                                             
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   25   30   36                                             
CONECT   36   35                                                            
CONECT   37   32   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   37                                                       
CONECT   43   22   17                                                       
CONECT   44   15   45                                                       
CONECT   45   44   11   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

COMPND    HMDB0060818
HETATM    1  C1  UNL     1      10.430  -1.286   0.900  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.643  -0.414  -0.057  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.534   0.053   0.670  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.595   0.638  -0.180  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.714  -0.380  -0.613  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.431  -0.141  -0.183  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.951  -1.237   0.758  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.209  -2.500   0.284  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.492  -0.998   1.078  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.650  -0.750  -0.158  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.526  -1.495  -0.069  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.330  -0.786  -0.008  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.465  -1.102  -1.215  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.826  -0.495  -1.286  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.306   0.152  -0.005  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.566   1.501   0.087  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.857  -0.774   1.090  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.559  -0.323   2.364  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.972  -0.817   2.199  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.644  -0.119   1.033  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.764   0.430  -0.001  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.366   0.177  -1.395  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.819   0.704  -1.270  1.00  0.00           C  
HETATM   24  O5  UNL     1      -6.230   0.880  -2.584  1.00  0.00           O  
HETATM   25  C20 UNL     1      -6.583  -0.346  -0.544  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.834  -1.467  -1.589  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.934   0.009  -0.036  1.00  0.00           C  
HETATM   28  C23 UNL     1      -8.166   1.399   0.368  1.00  0.00           C  
HETATM   29  C24 UNL     1      -8.357   1.806   1.607  1.00  0.00           C  
HETATM   30  C25 UNL     1      -8.550   3.242   1.616  1.00  0.00           C  
HETATM   31  O6  UNL     1      -8.764   3.960   2.667  1.00  0.00           O  
HETATM   32  O7  UNL     1      -8.464   3.677   0.320  1.00  0.00           O  
HETATM   33  C26 UNL     1      -8.350   2.561  -0.530  1.00  0.00           C  
HETATM   34  C27 UNL     1      -8.099  -0.980   1.105  1.00  0.00           C  
HETATM   35  C28 UNL     1      -6.753  -1.189   1.696  1.00  0.00           C  
HETATM   36  C29 UNL     1      -5.773  -1.016   0.533  1.00  0.00           C  
HETATM   37  O8  UNL     1      -5.321  -2.272   0.201  1.00  0.00           O  
HETATM   38  C30 UNL     1      -0.390  -0.906   1.279  1.00  0.00           C  
HETATM   39  O9  UNL     1       3.463  -0.991  -1.261  1.00  0.00           O  
HETATM   40  C31 UNL     1       4.502  -0.064  -1.342  1.00  0.00           C  
HETATM   41  C32 UNL     1       5.222  -0.101  -2.647  1.00  0.00           C  
HETATM   42  C33 UNL     1       8.301   1.326  -1.306  1.00  0.00           C  
HETATM   43  C34 UNL     1       9.597   1.920  -0.748  1.00  0.00           C  
HETATM   44  O10 UNL     1       9.317   2.673   0.365  1.00  0.00           O  
HETATM   45  C35 UNL     1      10.531   0.755  -0.466  1.00  0.00           C  
HETATM   46  O11 UNL     1      11.462   1.036   0.506  1.00  0.00           O  
HETATM   47  H1  UNL     1       9.971  -2.304   0.977  1.00  0.00           H  
HETATM   48  H2  UNL     1      11.508  -1.313   0.679  1.00  0.00           H  
HETATM   49  H3  UNL     1      10.318  -0.834   1.917  1.00  0.00           H  
HETATM   50  H4  UNL     1       9.278  -0.975  -0.917  1.00  0.00           H  
HETATM   51  H5  UNL     1       7.033   1.393   0.409  1.00  0.00           H  
HETATM   52  H6  UNL     1       5.430   0.818   0.376  1.00  0.00           H  
HETATM   53  H7  UNL     1       5.517  -1.091   1.700  1.00  0.00           H  
HETATM   54  H8  UNL     1       6.087  -2.860   0.595  1.00  0.00           H  
HETATM   55  H9  UNL     1       3.412  -0.158   1.810  1.00  0.00           H  
HETATM   56  H10 UNL     1       3.112  -1.890   1.607  1.00  0.00           H  
HETATM   57  H11 UNL     1       2.463   0.360  -0.165  1.00  0.00           H  
HETATM   58  H12 UNL     1       0.674   0.286  -0.082  1.00  0.00           H  
HETATM   59  H13 UNL     1      -0.478  -2.233  -1.292  1.00  0.00           H  
HETATM   60  H14 UNL     1       0.103  -0.789  -2.114  1.00  0.00           H  
HETATM   61  H15 UNL     1      -1.940   0.206  -2.152  1.00  0.00           H  
HETATM   62  H16 UNL     1      -2.516  -1.338  -1.500  1.00  0.00           H  
HETATM   63  H17 UNL     1      -1.040   1.759  -0.844  1.00  0.00           H  
HETATM   64  H18 UNL     1      -2.324   2.340   0.206  1.00  0.00           H  
HETATM   65  H19 UNL     1      -0.987   1.572   1.012  1.00  0.00           H  
HETATM   66  H20 UNL     1      -2.250  -1.786   0.858  1.00  0.00           H  
HETATM   67  H21 UNL     1      -2.116  -0.770   3.271  1.00  0.00           H  
HETATM   68  H22 UNL     1      -2.591   0.789   2.388  1.00  0.00           H  
HETATM   69  H23 UNL     1      -3.893  -1.920   2.016  1.00  0.00           H  
HETATM   70  H24 UNL     1      -4.485  -0.711   3.153  1.00  0.00           H  
HETATM   71  H25 UNL     1      -5.234   0.701   1.567  1.00  0.00           H  
HETATM   72  H26 UNL     1      -3.897   1.564   0.047  1.00  0.00           H  
HETATM   73  H27 UNL     1      -4.447  -0.854  -1.672  1.00  0.00           H  
HETATM   74  H28 UNL     1      -3.866   0.843  -2.127  1.00  0.00           H  
HETATM   75  H29 UNL     1      -5.680   1.644  -0.697  1.00  0.00           H  
HETATM   76  H30 UNL     1      -5.747   0.265  -3.179  1.00  0.00           H  
HETATM   77  H31 UNL     1      -5.975  -2.119  -1.717  1.00  0.00           H  
HETATM   78  H32 UNL     1      -7.204  -0.967  -2.505  1.00  0.00           H  
HETATM   79  H33 UNL     1      -7.725  -2.054  -1.204  1.00  0.00           H  
HETATM   80  H34 UNL     1      -8.731  -0.281  -0.785  1.00  0.00           H  
HETATM   81  H35 UNL     1      -8.365   1.180   2.474  1.00  0.00           H  
HETATM   82  H36 UNL     1      -7.516   2.790  -1.208  1.00  0.00           H  
HETATM   83  H37 UNL     1      -9.306   2.436  -1.130  1.00  0.00           H  
HETATM   84  H38 UNL     1      -8.863  -0.595   1.795  1.00  0.00           H  
HETATM   85  H39 UNL     1      -8.517  -1.941   0.705  1.00  0.00           H  
HETATM   86  H40 UNL     1      -6.584  -0.432   2.486  1.00  0.00           H  
HETATM   87  H41 UNL     1      -6.679  -2.185   2.167  1.00  0.00           H  
HETATM   88  H42 UNL     1      -5.890  -3.014   0.524  1.00  0.00           H  
HETATM   89  H43 UNL     1       0.013  -0.208   2.076  1.00  0.00           H  
HETATM   90  H44 UNL     1      -0.238  -1.915   1.777  1.00  0.00           H  
HETATM   91  H45 UNL     1       3.991   0.944  -1.302  1.00  0.00           H  
HETATM   92  H46 UNL     1       5.973  -0.914  -2.618  1.00  0.00           H  
HETATM   93  H47 UNL     1       4.552  -0.352  -3.508  1.00  0.00           H  
HETATM   94  H48 UNL     1       5.779   0.844  -2.834  1.00  0.00           H  
HETATM   95  H49 UNL     1       7.745   2.180  -1.738  1.00  0.00           H  
HETATM   96  H50 UNL     1       8.610   0.600  -2.112  1.00  0.00           H  
HETATM   97  H51 UNL     1      10.100   2.576  -1.496  1.00  0.00           H  
HETATM   98  H52 UNL     1       9.542   2.242   1.233  1.00  0.00           H  
HETATM   99  H53 UNL     1      11.057   0.534  -1.431  1.00  0.00           H  
HETATM  100  H54 UNL     1      11.628   1.988   0.666  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   45   50
CONECT    3    4
CONECT    4    5   42   51
CONECT    5    6
CONECT    6    7   40   52
CONECT    7    8    9   53
CONECT    8   54
CONECT    9   10   55   56
CONECT   10   11   39   57
CONECT   11   12
CONECT   12   13   38   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   17   21
CONECT   16   63   64   65
CONECT   17   18   38   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   36   71
CONECT   21   22   72
CONECT   22   23   73   74
CONECT   23   24   25   75
CONECT   24   76
CONECT   25   26   27   36
CONECT   26   77   78   79
CONECT   27   28   34   80
CONECT   28   29   29   33
CONECT   29   30   81
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   82   83
CONECT   34   35   84   85
CONECT   35   36   86   87
CONECT   36   37
CONECT   37   88
CONECT   38   89   90
CONECT   39   40
CONECT   40   41   91
CONECT   41   92   93   94
CONECT   42   43   95   96
CONECT   43   44   45   97
CONECT   44   98
CONECT   45   46   99
CONECT   46  100
END

HMDB0060818
     RDKit          3D
Digoxigenin bisdigitoxoside
100106  0  0  0  0  0  0  0  0999 V2000
   10.4300   -1.2859    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426   -0.4142   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344    0.0531    0.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5950    0.6381   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138   -0.3798   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Digoxigenin-bis(digitoxoside)	MeSH

Chemical Formula

C₃₅H₅₄O₁₁

Average Molecular Weight

650.7967

Monoisotopic Molecular Weight

650.36661257

IUPAC Name

4-[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

Traditional Name

card-20(22)-enolide derivative

CAS Registry Number

Not Available

SMILES

CC1OC(CC(O)C1O)OC1C(O)CC(OC2CCC3(C)C(CCC4C3CC(O)C3(C)C(CCC43O)C3=CC(=O)OC3)C2)OC1C

InChI Identifier

InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3

InChI Key

NTSBMKIZRSBFTA-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
12-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
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
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
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 (HMDB: HMDB0060818)

Organ

Kidney (HMDB: HMDB0060818)
Liver (HMDB: HMDB0060818)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060818)

Cellular substructure

Cytoplasm (HMDB: HMDB0060818)
Membrane (HMDB: HMDB0060818)

Source

Endogenous

Endogenous (HMDB: HMDB0060818)

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
Water Solubility	0.12 g/L	ALOGPS
logP	1.27	ALOGPS
logP	2.19	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	163.87 m³·mol⁻¹	ChemAxon
Polarizability	71.51 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
DarkChem	[M+H]+	247.462	31661259
DarkChem	[M-H]-	230.616	31661259
DeepCCS	[M-2H]-	274.101	30932474
DeepCCS	[M+Na]+	249.222	30932474
AllCCS	[M+H]+	248.9	32859911
AllCCS	[M+H-H2O]+	248.4	32859911
AllCCS	[M+NH4]+	249.3	32859911
AllCCS	[M+Na]+	249.4	32859911
AllCCS	[M-H]-	225.9	32859911
AllCCS	[M+Na-2H]-	229.8	32859911
AllCCS	[M+HCOO]-	234.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Digoxigenin bisdigitoxoside	CC1OC(CC(O)C1O)OC1C(O)CC(OC2CCC3(C)C(CCC4C3CC(O)C3(C)C(CCC43O)C3=CC(=O)OC3)C2)OC1C	3969.7	Standard polar	33892256
Digoxigenin bisdigitoxoside	CC1OC(CC(O)C1O)OC1C(O)CC(OC2CCC3(C)C(CCC4C3CC(O)C3(C)C(CCC43O)C3=CC(=O)OC3)C2)OC1C	4477.6	Standard non polar	33892256
Digoxigenin bisdigitoxoside	CC1OC(CC(O)C1O)OC1C(O)CC(OC2CCC3(C)C(CCC4C3CC(O)C3(C)C(CCC43O)C3=CC(=O)OC3)C2)OC1C	5541.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Digoxigenin bisdigitoxoside,1TMS,isomer #1	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(C6=CC(=O)OC6)CCC54O)C3)OC2C)CC(O[Si](C)(C)C)C1O	5380.9	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,1TMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C)C(C)O1	5378.8	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,1TMS,isomer #3	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O)C1O	5384.0	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,1TMS,isomer #4	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O[Si](C)(C)C)C4(C)C(C6=CC(=O)OC6)CCC54O)C3)OC2C)CC(O)C1O	5341.3	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,1TMS,isomer #5	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)OC2C)CC(O)C1O	5355.6	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TMS,isomer #1	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O[Si](C)(C)C)C1O	5316.5	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TMS,isomer #10	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O[Si](C)(C)C)C4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)OC2C)CC(O)C1O	5231.4	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TMS,isomer #2	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O[Si](C)(C)C)C4(C)C(C6=CC(=O)OC6)CCC54O)C3)OC2C)CC(O[Si](C)(C)C)C1O	5246.5	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TMS,isomer #3	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)OC2C)CC(O[Si](C)(C)C)C1O	5253.2	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TMS,isomer #4	CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(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	5330.3	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TMS,isomer #5	CC1OC(OC2CCC3(C)C(CCC4C3CC(O[Si](C)(C)C)C3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C)C(C)O1	5257.5	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TMS,isomer #6	CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(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	5261.6	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TMS,isomer #7	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O)C1O[Si](C)(C)C	5325.9	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TMS,isomer #8	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O[Si](C)(C)C)C4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O)C1O	5272.5	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TMS,isomer #9	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)CC2O[Si](C)(C)C)CC(O)C1O	5278.1	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,3TMS,isomer #1	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O[Si](C)(C)C)C4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O[Si](C)(C)C)C1O	5077.9	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,3TMS,isomer #10	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O[Si](C)(C)C)C4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)CC2O[Si](C)(C)C)CC(O)C1O	5063.7	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,3TMS,isomer #2	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)CC2O[Si](C)(C)C)CC(O[Si](C)(C)C)C1O	5072.6	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,3TMS,isomer #3	CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(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	5207.7	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,3TMS,isomer #4	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O[Si](C)(C)C)C4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)OC2C)CC(O[Si](C)(C)C)C1O	5016.9	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,3TMS,isomer #5	CC1OC(OC2CCC3(C)C(CCC4C3CC(O[Si](C)(C)C)C3(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	5118.5	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,3TMS,isomer #6	CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(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	5114.6	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,3TMS,isomer #7	CC1OC(OC2CCC3(C)C(CCC4C3CC(O[Si](C)(C)C)C3(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	5054.8	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,3TMS,isomer #8	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O[Si](C)(C)C)C4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C)CC(O)C1O[Si](C)(C)C	5109.4	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,3TMS,isomer #9	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C)C3)CC2O[Si](C)(C)C)CC(O)C1O[Si](C)(C)C	5105.6	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,1TBDMS,isomer #1	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(C6=CC(=O)OC6)CCC54O)C3)OC2C)CC(O[Si](C)(C)C(C)(C)C)C1O	5588.2	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,1TBDMS,isomer #2	CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)O1	5595.0	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,1TBDMS,isomer #3	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C(C)(C)C)CC(O)C1O	5592.1	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,1TBDMS,isomer #4	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O[Si](C)(C)C(C)(C)C)C4(C)C(C6=CC(=O)OC6)CCC54O)C3)OC2C)CC(O)C1O	5550.7	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,1TBDMS,isomer #5	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C(C)(C)C)C3)OC2C)CC(O)C1O	5564.8	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TBDMS,isomer #1	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O)C4(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	5701.5	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TBDMS,isomer #10	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O[Si](C)(C)C(C)(C)C)C4(C)C(C6=CC(=O)OC6)CCC54O[Si](C)(C)C(C)(C)C)C3)OC2C)CC(O)C1O	5625.9	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TBDMS,isomer #2	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O[Si](C)(C)C(C)(C)C)C4(C)C(C6=CC(=O)OC6)CCC54O)C3)OC2C)CC(O[Si](C)(C)C(C)(C)C)C1O	5622.4	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TBDMS,isomer #3	CC1OC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(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	5646.0	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TBDMS,isomer #4	CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(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	5719.8	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TBDMS,isomer #5	CC1OC(OC2CCC3(C)C(CCC4C3CC(O[Si](C)(C)C(C)(C)C)C3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)O1	5641.0	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TBDMS,isomer #6	CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(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	5660.8	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TBDMS,isomer #7	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O)C4(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	5723.3	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TBDMS,isomer #8	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O[Si](C)(C)C(C)(C)C)C4(C)C(C6=CC(=O)OC6)CCC54O)C3)CC2O[Si](C)(C)C(C)(C)C)CC(O)C1O	5654.6	Semi standard non polar	33892256
Digoxigenin bisdigitoxoside,2TBDMS,isomer #9	CC1OC(OC2C(C)OC(OC3CCC4(C)C(CCC5C4CC(O)C4(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	5673.0	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 - Digoxigenin bisdigitoxoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin bisdigitoxoside GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-10-17	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 - Digoxigenin bisdigitoxoside 10V, Positive-QTOF	splash10-0g5c-0006179000-45e747b66edaf8deb84e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin bisdigitoxoside 20V, Positive-QTOF	splash10-0fl0-0209141000-614ce3dc3d6b9676e9d9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin bisdigitoxoside 40V, Positive-QTOF	splash10-000x-1319210000-ae6208d3c6610cc52fe9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin bisdigitoxoside 10V, Negative-QTOF	splash10-0002-0113029000-74ef912463e40773bc27	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin bisdigitoxoside 20V, Negative-QTOF	splash10-01bj-1309463000-9ababc9d938f0c8b26a6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin bisdigitoxoside 40V, Negative-QTOF	splash10-014r-6009810000-1d43772ab8db4fc140d5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin bisdigitoxoside 10V, Positive-QTOF	splash10-0ue9-0112029000-a590e222b54fbcf98fb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin bisdigitoxoside 20V, Positive-QTOF	splash10-1159-2734249000-2deea249aa7e022f9178	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin bisdigitoxoside 40V, Positive-QTOF	splash10-005a-5932121000-c6e6b7e2aea66725e765	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin bisdigitoxoside 10V, Negative-QTOF	splash10-0002-0201049000-f1876c1f5f961d3a1937	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin bisdigitoxoside 20V, Negative-QTOF	splash10-0fg7-5903165000-a9518f826a47767b4dc5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin bisdigitoxoside 40V, Negative-QTOF	splash10-05mp-9600430000-e08ef9ae52d9da0e1210	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

5255791

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Digoxigenin bisdigitoxoside (HMDB0060818)

MOL for HMDB0060818 (Digoxigenin bisdigitoxoside)

3D MOL for HMDB0060818 (Digoxigenin bisdigitoxoside)

3D SDF for HMDB0060818 (Digoxigenin bisdigitoxoside)

3D-SDF for HMDB0060818 (Digoxigenin bisdigitoxoside)

PDB for HMDB0060818 (Digoxigenin bisdigitoxoside)

3D PDB for HMDB0060818 (Digoxigenin bisdigitoxoside)

SMILES for HMDB0060818 (Digoxigenin bisdigitoxoside)

INCHI for HMDB0060818 (Digoxigenin bisdigitoxoside)

Structure for HMDB0060818 (Digoxigenin bisdigitoxoside)

3D Structure for HMDB0060818 (Digoxigenin bisdigitoxoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra