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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:01:33 UTC

Update Date

2021-09-14 15:18:59 UTC

HMDB ID

HMDB0060819

Secondary Accession Numbers

HMDB60819

Metabolite Identification

Common Name

Digoxigenin monodigitoxoside

Description

Digoxigenin monodigitoxoside 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          

 37 42  0  0  1  0            999 V2000
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  2  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
    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  1  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  1  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  2  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  1  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  2  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  2  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  2  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
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    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  4 10  1  1  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 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
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 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
 19 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 16 37  1  6  0  0  0
 11 37  1  0  0  0  0
M  END

HMDB0060819
     RDKit          3D
Digoxigenin monodigitoxoside
 81 86  0  0  0  0  0  0  0  0999 V2000
   -5.9905    0.0008    1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7376    1.0012    1.0406 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.1037    1.0119   -0.5903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1545    0.2625    0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.6230   -0.2279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1926    1.1153    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.0650    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -0.2583    0.5228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6960   -1.3233    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321   -0.2215    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -1.5871    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.7802    0.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5053   -3.1424    0.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962   -0.8424   -0.0291 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9628   -1.6821   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -0.0560    0.8559 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4073    0.0737    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639   -0.4123    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556   -0.1121    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8836    0.7463   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    1.3054    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    1.5138   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    0.1674   -0.8268 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8212    0.1983   -2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -0.0513   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    0.9879   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6840   -0.4840   -0.8701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1844   -0.5831   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.1505   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519   -0.5626   -0.8233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0073   -0.8867   -1.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7537    0.3551    0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3739    1.3614   -0.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6168   -0.2699    2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707    1.6864    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    1.7196   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    1.4373   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    0.6443    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    2.2034    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4376   -1.8664    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -2.3108    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -1.7338    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0005   -0.5197    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693   -0.9592    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123    1.8476   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3329    2.1347   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -0.3797   -2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2627    2.0130   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    1.5343   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
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 15 16  1  6
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  4 33  1  0
 33 34  1  0
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 36  2  1  0
 32  6  1  0
 31  9  1  0
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 26 15  1  0
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  1 38  1  0
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  6 43  1  6
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  8 47  1  0
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 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  1
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 23 61  1  0
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 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  6
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  1
 35 79  1  0
 36 80  1  1
 37 81  1  0
M  END


  Mrv0541 07041312012D          

 37 42  0  0  1  0            999 V2000
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  2  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
    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  1  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
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    2.9224   -0.7991    0.0000 C   0  0  1  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
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    1.5660   -0.1416    0.0000 C   0  0  2  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
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    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
  2  1  1  1  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  6  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  4 10  1  1  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 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
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 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
 19 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 16 37  1  6  0  0  0
 11 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060819

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CCC3C2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20?,21?,22+,23-,25+,26-,27+,28+,29+/m1/s1

> <INCHI_KEY>
JFSXBMIFXZFKHD-MXSQURSSSA-N

> <FORMULA>
C29H44O8

> <MOLECULAR_WEIGHT>
520.6549

> <EXACT_MASS>
520.303618384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
56.850943441298014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S,5S,7R,11S,14R,15S,16R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-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>
1.21

> <JCHEM_LOGP>
2.0132559040000015

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.090081414211443

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1511159634811365

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976075008150179

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
134.51499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,5S,7R,11S,14R,15S,16R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060819
     RDKit          3D
Digoxigenin monodigitoxoside
 81 86  0  0  0  0  0  0  0  0999 V2000
   -5.9905    0.0008    1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7376    1.0012    1.0406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8888    1.7787    0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    1.0119   -0.5903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1545    0.2625    0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.6230   -0.2279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1926    1.1153    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.0650    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -0.2583    0.5228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6960   -1.3233    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321   -0.2215    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -1.5871    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.7802    0.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5053   -3.1424    0.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962   -0.8424   -0.0291 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9628   -1.6821   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -0.0560    0.8559 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4073    0.0737    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639   -0.4123    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556   -0.1121    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459   -0.4388    0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2833    0.5795   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836    0.7463   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    1.3054    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    1.5138   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    0.1674   -0.8268 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8212    0.1983   -2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -0.0513   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    0.9879   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    0.6532   -1.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.4840   -0.8701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1844   -0.5831   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.1505   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519   -0.5626   -0.8233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0073   -0.8867   -1.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7537    0.3551    0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3739    1.3614   -0.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    0.4035    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997   -0.9581    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6168   -0.2699    2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707    1.6864    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    1.7196   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    1.4373   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    0.6443    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    2.2034    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    1.1763    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    1.9332    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -1.1691    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.3414    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -1.0778    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    0.5725    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -1.8664    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -2.3108    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -1.7338    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -3.5130   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -2.7678   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -1.7049   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756   -1.3912   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -0.5197    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693   -0.9592    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123    1.8476   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5273    0.3014   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    1.3723    1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448    2.0534    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    2.1248   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    2.1347   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -0.3797   -2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265   -1.0265   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    0.9559   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    2.0130   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    1.5343   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    0.4166   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -1.4577   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -0.6387   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -1.5369   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   -0.6029   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3169    0.7598   -2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7602   -1.5226   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5766   -0.0855   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5146   -0.2148    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2593    2.2314   -0.1368 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
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  4 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  2  1  0
 32  6  1  0
 31  9  1  0
 28 11  1  0
 26 15  1  0
 23 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  1
  4 42  1  6
  6 43  1  6
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  1
 19 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  6
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  1
 35 79  1  0
 36 80  1  1
 37 81  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      17.636   4.751   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.121   4.480   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.597   3.032   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.089   3.938   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.619   6.564   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.985   1.134   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.049   2.218   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   37                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   29                                             
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   19   24   30                                             
CONECT   30   29                                                            
CONECT   31   26   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   31                                                       
CONECT   37   16   11                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

COMPND    HMDB0060819
HETATM    1  C1  UNL     1      -5.991   0.001   1.895  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.738   1.001   1.041  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.889   1.779   0.264  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.104   1.012  -0.590  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.154   0.263   0.102  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.848   0.623  -0.228  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.193   1.115   1.036  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.706   1.065   1.014  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.171  -0.258   0.523  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.696  -1.323   1.466  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.332  -0.221   0.469  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.836  -1.587   0.893  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.291  -1.780   0.792  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.505  -3.142   0.480  1.00  0.00           O  
HETATM   15  C12 UNL     1       4.096  -0.842  -0.029  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.963  -1.682  -0.949  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.040  -0.056   0.856  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.407   0.074   0.375  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.464  -0.412   1.018  1.00  0.00           C  
HETATM   20  C17 UNL     1       8.656  -0.112   0.275  1.00  0.00           C  
HETATM   21  O4  UNL     1       9.846  -0.439   0.617  1.00  0.00           O  
HETATM   22  O5  UNL     1       8.283   0.580  -0.851  1.00  0.00           O  
HETATM   23  C18 UNL     1       6.884   0.746  -0.844  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.421   1.305   1.051  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.692   1.514  -0.229  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.353   0.167  -0.827  1.00  0.00           C  
HETATM   27  O6  UNL     1       3.821   0.198  -2.143  1.00  0.00           O  
HETATM   28  C22 UNL     1       1.868  -0.051  -0.937  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.169   0.988  -1.718  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.306   0.653  -1.767  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.684  -0.484  -0.870  1.00  0.00           C  
HETATM   32  C26 UNL     1      -2.184  -0.583  -0.819  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.937   0.151  -1.512  1.00  0.00           C  
HETATM   34  C28 UNL     1      -7.052  -0.563  -0.823  1.00  0.00           C  
HETATM   35  O7  UNL     1      -8.007  -0.887  -1.814  1.00  0.00           O  
HETATM   36  C29 UNL     1      -7.754   0.355   0.156  1.00  0.00           C  
HETATM   37  O8  UNL     1      -8.374   1.361  -0.587  1.00  0.00           O  
HETATM   38  H1  UNL     1      -5.051   0.404   2.286  1.00  0.00           H  
HETATM   39  H2  UNL     1      -5.800  -0.958   1.362  1.00  0.00           H  
HETATM   40  H3  UNL     1      -6.617  -0.270   2.786  1.00  0.00           H  
HETATM   41  H4  UNL     1      -7.271   1.686   1.731  1.00  0.00           H  
HETATM   42  H5  UNL     1      -4.548   1.720  -1.240  1.00  0.00           H  
HETATM   43  H6  UNL     1      -2.917   1.437  -0.978  1.00  0.00           H  
HETATM   44  H7  UNL     1      -2.622   0.644   1.956  1.00  0.00           H  
HETATM   45  H8  UNL     1      -2.484   2.203   1.128  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.348   1.176   2.068  1.00  0.00           H  
HETATM   47  H10 UNL     1      -0.295   1.933   0.467  1.00  0.00           H  
HETATM   48  H11 UNL     1      -1.809  -1.169   1.502  1.00  0.00           H  
HETATM   49  H12 UNL     1      -0.481  -2.341   1.152  1.00  0.00           H  
HETATM   50  H13 UNL     1      -0.348  -1.078   2.500  1.00  0.00           H  
HETATM   51  H14 UNL     1       1.664   0.572   1.154  1.00  0.00           H  
HETATM   52  H15 UNL     1       1.438  -1.866   1.904  1.00  0.00           H  
HETATM   53  H16 UNL     1       1.317  -2.311   0.195  1.00  0.00           H  
HETATM   54  H17 UNL     1       3.681  -1.734   1.858  1.00  0.00           H  
HETATM   55  H18 UNL     1       2.780  -3.513  -0.053  1.00  0.00           H  
HETATM   56  H19 UNL     1       4.671  -2.768  -0.945  1.00  0.00           H  
HETATM   57  H20 UNL     1       6.033  -1.705  -0.603  1.00  0.00           H  
HETATM   58  H21 UNL     1       4.876  -1.391  -2.015  1.00  0.00           H  
HETATM   59  H22 UNL     1       5.000  -0.520   1.891  1.00  0.00           H  
HETATM   60  H23 UNL     1       7.469  -0.959   1.963  1.00  0.00           H  
HETATM   61  H24 UNL     1       6.712   1.848  -0.816  1.00  0.00           H  
HETATM   62  H25 UNL     1       6.527   0.301  -1.795  1.00  0.00           H  
HETATM   63  H26 UNL     1       3.779   1.372   1.953  1.00  0.00           H  
HETATM   64  H27 UNL     1       5.245   2.053   1.211  1.00  0.00           H  
HETATM   65  H28 UNL     1       2.797   2.125  -0.015  1.00  0.00           H  
HETATM   66  H29 UNL     1       4.333   2.135  -0.893  1.00  0.00           H  
HETATM   67  H30 UNL     1       3.254  -0.380  -2.734  1.00  0.00           H  
HETATM   68  H31 UNL     1       1.726  -1.026  -1.455  1.00  0.00           H  
HETATM   69  H32 UNL     1       1.535   0.956  -2.761  1.00  0.00           H  
HETATM   70  H33 UNL     1       1.263   2.013  -1.355  1.00  0.00           H  
HETATM   71  H34 UNL     1      -0.938   1.534  -1.456  1.00  0.00           H  
HETATM   72  H35 UNL     1      -0.653   0.417  -2.802  1.00  0.00           H  
HETATM   73  H36 UNL     1      -0.315  -1.458  -1.274  1.00  0.00           H  
HETATM   74  H37 UNL     1      -2.527  -0.639  -1.894  1.00  0.00           H  
HETATM   75  H38 UNL     1      -2.539  -1.537  -0.367  1.00  0.00           H  
HETATM   76  H39 UNL     1      -5.252  -0.603  -1.947  1.00  0.00           H  
HETATM   77  H40 UNL     1      -6.317   0.760  -2.367  1.00  0.00           H  
HETATM   78  H41 UNL     1      -6.760  -1.523  -0.369  1.00  0.00           H  
HETATM   79  H42 UNL     1      -8.577  -0.085  -1.997  1.00  0.00           H  
HETATM   80  H43 UNL     1      -8.515  -0.215   0.712  1.00  0.00           H  
HETATM   81  H44 UNL     1      -8.259   2.231  -0.137  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   36   41
CONECT    3    4
CONECT    4    5   33   42
CONECT    5    6
CONECT    6    7   32   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   11   31
CONECT   10   48   49   50
CONECT   11   12   28   51
CONECT   12   13   52   53
CONECT   13   14   15   54
CONECT   14   55
CONECT   15   16   17   26
CONECT   16   56   57   58
CONECT   17   18   24   59
CONECT   18   19   19   23
CONECT   19   20   60
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   61   62
CONECT   24   25   63   64
CONECT   25   26   65   66
CONECT   26   27   28
CONECT   27   67
CONECT   28   29   68
CONECT   29   30   69   70
CONECT   30   31   71   72
CONECT   31   32   73
CONECT   32   74   75
CONECT   33   34   76   77
CONECT   34   35   36   78
CONECT   35   79
CONECT   36   37   80
CONECT   37   81
END

HMDB0060819
     RDKit          3D
Digoxigenin monodigitoxoside
 81 86  0  0  0  0  0  0  0  0999 V2000
   -5.9905    0.0008    1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7376    1.0012    1.0406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8888    1.7787    0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    1.0119   -0.5903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1545    0.2625    0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.6230   -0.2279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1926    1.1153    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.0650    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -0.2583    0.5228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6960   -1.3233    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321   -0.2215    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -1.5871    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.7802    0.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5053   -3.1424    0.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962   -0.8424   -0.0291 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9628   -1.6821   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -0.0560    0.8559 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4073    0.0737    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639   -0.4123    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556   -0.1121    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459   -0.4388    0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2833    0.5795   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836    0.7463   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    1.3054    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    1.5138   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    0.1674   -0.8268 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8212    0.1983   -2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -0.0513   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    0.9879   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    0.6532   -1.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.4840   -0.8701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1844   -0.5831   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.1505   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519   -0.5626   -0.8233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0073   -0.8867   -1.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7537    0.3551    0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3739    1.3614   -0.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    0.4035    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997   -0.9581    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6168   -0.2699    2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707    1.6864    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    1.7196   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    1.4373   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    0.6443    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    2.2034    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    1.1763    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    1.9332    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -1.1691    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.3414    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -1.0778    2.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    0.5725    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -1.8664    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -2.3108    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -1.7338    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -3.5130   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -2.7678   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -1.7049   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756   -1.3912   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -0.5197    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693   -0.9592    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123    1.8476   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5273    0.3014   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    1.3723    1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448    2.0534    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    2.1248   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    2.1347   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -0.3797   -2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265   -1.0265   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    0.9559   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    2.0130   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    1.5343   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    0.4166   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -1.4577   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -0.6387   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -1.5369   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   -0.6029   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3169    0.7598   -2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7602   -1.5226   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5766   -0.0855   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5146   -0.2148    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2593    2.2314   -0.1368 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
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  4 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  2  1  0
 32  6  1  0
 31  9  1  0
 28 11  1  0
 26 15  1  0
 23 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  1
  4 42  1  6
  6 43  1  6
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  1
 19 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  6
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  1
 35 79  1  0
 36 80  1  1
 37 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Nexavar	HMDB
4-(4-(3-(4-Chloro-3-trifluoromethylphenyl)ureido)phenoxy)pyridine-2-carboxyllic acid methyamide-4-methylbenzenesulfonate	HMDB
Sorafenib	HMDB
Sorafenib tosylate	HMDB
4-(4-(3-(4-Chloro-3-trifluoromethylphenyl)ureido)phenoxy)pyridine-2-carboxylic acid methyamide-4-methylbenzenesulfonate	MeSH
Sorafenib N oxide	MeSH

Chemical Formula

C₂₉H₄₄O₈

Average Molecular Weight

520.6549

Monoisotopic Molecular Weight

520.303618384

IUPAC Name

4-[(2S,5S,7R,11S,14R,15S,16R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-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

4-[(2S,5S,7R,11S,14R,15S,16R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CCC3C2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1

InChI Identifier

InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20?,21?,22+,23-,25+,26-,27+,28+,29+/m1/s1

InChI Key

JFSXBMIFXZFKHD-MXSQURSSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
N-phenylurea
Trifluoromethylbenzene
Pyridine carboxylic acid or derivatives
2-heteroaryl carboxamide
Phenoxy compound
Phenol ether
Chlorobenzene
Halobenzene
Benzenoid
Pyridinium
Pyridine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Heteroaromatic compound
Urea
Secondary carboxylic acid amide
Carboxamide group
Carbonic acid derivative
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organic zwitterion
Organopnictogen compound
Alkyl halide
Organic nitrogen compound
Alkyl fluoride
Organohalogen compound
Organochloride
Carbonyl group
Organofluoride
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060819)
Liver (HMDB: HMDB0060819)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060819)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060819)

Cellular substructure

Cytoplasm (HMDB: HMDB0060819)
Membrane (HMDB: HMDB0060819)

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	0.09 g/L	ALOGPS
logP	1.21	ALOGPS
logP	2.01	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.52 m³·mol⁻¹	ChemAxon
Polarizability	56.85 Å³	ChemAxon
Number of Rings	6	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]-	247.092	30932474
DeepCCS	[M+Na]+	221.014	30932474
AllCCS	[M+H]+	226.1	32859911
AllCCS	[M+H-H2O]+	224.7	32859911
AllCCS	[M+NH4]+	227.3	32859911
AllCCS	[M+Na]+	227.6	32859911
AllCCS	[M-H]-	213.0	32859911
AllCCS	[M+Na-2H]-	215.3	32859911
AllCCS	[M+HCOO]-	218.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Digoxigenin monodigitoxoside	C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CCC3C2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1	3837.4	Standard polar	33892256
Digoxigenin monodigitoxoside	C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CCC3C2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1	4137.2	Standard non polar	33892256
Digoxigenin monodigitoxoside	C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CCC3C2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1	4807.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Digoxigenin monodigitoxoside,1TMS,isomer #1	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C)[C@@H]1O	4316.6	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,1TMS,isomer #2	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C[C@H](O)[C@@H]1O[Si](C)(C)C	4320.8	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,1TMS,isomer #3	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C[C@H](O)[C@@H]1O	4301.1	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,1TMS,isomer #4	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C)C4CC[C@@H]3C2)C[C@H](O)[C@@H]1O	4316.0	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,2TMS,isomer #1	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C)[C@@H]1O	4232.3	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,2TMS,isomer #2	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C)[C@@H]1O	4238.7	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,2TMS,isomer #3	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4264.3	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,2TMS,isomer #4	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C[C@H](O)[C@@H]1O[Si](C)(C)C	4243.7	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,2TMS,isomer #5	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C)C4CC[C@@H]3C2)C[C@H](O)[C@@H]1O[Si](C)(C)C	4251.0	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,2TMS,isomer #6	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C)C4CC[C@@H]3C2)C[C@H](O)[C@@H]1O	4242.3	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,3TMS,isomer #1	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C)[C@@H]1O	4178.7	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,3TMS,isomer #2	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4188.2	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,3TMS,isomer #3	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4193.1	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,3TMS,isomer #4	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C)C4CC[C@@H]3C2)C[C@H](O)[C@@H]1O[Si](C)(C)C	4193.2	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,4TMS,isomer #1	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4128.6	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,1TBDMS,isomer #1	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4523.9	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,1TBDMS,isomer #2	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4548.2	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,1TBDMS,isomer #3	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C[C@H](O)[C@@H]1O	4513.7	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,1TBDMS,isomer #4	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C(C)(C)C)C4CC[C@@H]3C2)C[C@H](O)[C@@H]1O	4525.7	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,2TBDMS,isomer #1	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4631.9	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,2TBDMS,isomer #2	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C(C)(C)C)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4640.9	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,2TBDMS,isomer #3	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4686.5	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,2TBDMS,isomer #4	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4667.7	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,2TBDMS,isomer #5	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C(C)(C)C)C4CC[C@@H]3C2)C[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4677.3	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,2TBDMS,isomer #6	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C(C)(C)C)C4CC[C@@H]3C2)C[C@H](O)[C@@H]1O	4655.3	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,3TBDMS,isomer #1	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C(C)(C)C)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4772.9	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,3TBDMS,isomer #2	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4778.9	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,3TBDMS,isomer #3	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C(C)(C)C)C4CC[C@@H]3C2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4794.5	Semi standard non polar	33892256
Digoxigenin monodigitoxoside,3TBDMS,isomer #4	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O[Si](C)(C)C(C)(C)C)C4CC[C@@H]3C2)C[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4798.8	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 monodigitoxoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uec-3329540000-baf40e61408c849da948	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Digoxigenin monodigitoxoside GC-MS (2 TMS) - 70eV, Positive	splash10-0frb-3331519000-de8acf1ea81eb9d1b628	2017-10-06	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 monodigitoxoside 10V, Positive-QTOF	splash10-0zmu-0008970000-2db142248ca80659ecd3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin monodigitoxoside 20V, Positive-QTOF	splash10-00e9-0209100000-9835b7b6357f4d668040	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin monodigitoxoside 40V, Positive-QTOF	splash10-0f8c-1509100000-c737d842370c745fdfd8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin monodigitoxoside 10V, Negative-QTOF	splash10-014i-0004490000-0cc5e3eec21e23602059	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin monodigitoxoside 20V, Negative-QTOF	splash10-00y0-0109520000-dcead116016637cad7c9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin monodigitoxoside 40V, Negative-QTOF	splash10-000i-1009000000-97d40263bf9aab7a22da	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin monodigitoxoside 10V, Positive-QTOF	splash10-00di-0009380000-8be6a127ba946ba2ba67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin monodigitoxoside 20V, Positive-QTOF	splash10-0kmr-0359450000-468fe5d85ac4cefbd422	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin monodigitoxoside 40V, Positive-QTOF	splash10-00b9-5943100000-e56bd3ce0f6b2e0490cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin monodigitoxoside 10V, Negative-QTOF	splash10-014r-0007490000-5160bd6fefe8bf57c5f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin monodigitoxoside 20V, Negative-QTOF	splash10-014r-5209460000-1a1e83d2f7c16cf0d1da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digoxigenin monodigitoxoside 40V, Negative-QTOF	splash10-00kf-9003500000-2b7232e0d4e9158ddd11	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

9826472

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 monodigitoxoside (HMDB0060819)

MOL for HMDB0060819 (Digoxigenin monodigitoxoside)

3D MOL for HMDB0060819 (Digoxigenin monodigitoxoside)

3D SDF for HMDB0060819 (Digoxigenin monodigitoxoside)

3D-SDF for HMDB0060819 (Digoxigenin monodigitoxoside)

PDB for HMDB0060819 (Digoxigenin monodigitoxoside)

3D PDB for HMDB0060819 (Digoxigenin monodigitoxoside)

SMILES for HMDB0060819 (Digoxigenin monodigitoxoside)

INCHI for HMDB0060819 (Digoxigenin monodigitoxoside)

Structure for HMDB0060819 (Digoxigenin monodigitoxoside)

3D Structure for HMDB0060819 (Digoxigenin monodigitoxoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra