MiMeDB: Showing metabocard for dihydrodigoxigenin (MMDBc0055924)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:10:52 UTC

Update Date

2025-10-07 16:09:28 UTC

Metabolite ID

MMDBc0055924

Metabolite Identification

Common Name

dihydrodigoxigenin

Description

Dihydrodigoxigenin is a cardiac glycoside, a chemical class known for its role in modulating cardiac function. Its chemical structure features a steroid nucleus with a sugar moiety, which is characteristic of glycosides. Dihydrodigoxigenin is involved in metabolic pathways related to the pharmacokinetics of digoxin, a well-known cardiac drug. It is identified as a metabolite alongside other important compounds such as digoxigenin monodigitoxoside and apigenin (PMID:39239200 ). Analytical methods, including high-performance liquid chromatography, have been developed for the determination of dihydrodigoxigenin in biological samples, particularly urine (PMID:3782404 ). Furthermore, studies utilizing chromatographic data and NMR spectroscopy have facilitated the identification of its epimers, specifically the 20R and 20S configurations, which are essential for understanding its biological activity (PMID:2858377 ). The C20 configuration and solution conformation of these epimers have also been characterized using circular dichroism and NMR spectroscopy, providing insights into their structural properties (PMID:6302244 ). Overall, dihydrodigoxigenin plays a significant role in the metabolic pathways of cardiac glycosides, contributing to their therapeutic effects.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222102D          

 35 39  0  0  1  0            999 V2000
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0350   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    1.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    1.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  1  0  0  0
 13 16  1  1  0  0  0
 17  4  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21  1  1  1  0  0  0
 21  7  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  1  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 15 24  1  1  0  0  0
 19 25  1  1  0  0  0
 26 20  2  0  0  0  0
 23 27  1  1  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 13 29  1  6  0  0  0
 14 30  1  1  0  0  0
 15 31  1  6  0  0  0
 16 32  1  6  0  0  0
 17 33  1  1  0  0  0
 18 34  1  6  0  0  0
 19 35  1  6  0  0  0
M  END


  Mrv1652306172222102D          

 35 39  0  0  1  0            999 V2000
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0350   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    1.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    1.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  1  0  0  0
 13 16  1  1  0  0  0
 17  4  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21  1  1  1  0  0  0
 21  7  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  1  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 15 24  1  1  0  0  0
 19 25  1  1  0  0  0
 26 20  2  0  0  0  0
 23 27  1  1  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 13 29  1  6  0  0  0
 14 30  1  1  0  0  0
 15 31  1  6  0  0  0
 16 32  1  6  0  0  0
 17 33  1  1  0  0  0
 18 34  1  6  0  0  0
 19 35  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055924

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@@]([H])(O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h13-19,24-25,27H,3-12H2,1-2H3/t13-,14+,15-,16+,17+,18-,19+,21-,22-,23-/m0/s1

> <INCHI_KEY>
MWPLZPAHTHIKQB-YNFYBLEISA-N

> <FORMULA>
C23H36O5

> <MOLECULAR_WEIGHT>
392.536

> <EXACT_MASS>
392.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
43.25135449198963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxolan-2-one

> <JCHEM_LOGP>
1.5710907916666672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.816141359942037

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.978437346713775

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356955346106127

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
104.40639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       7.290   1.123   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.594   0.373   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.344   5.197   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.322   1.666   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.298   3.288   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.209  -0.887   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.758   0.643   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.297   2.301   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.065  -1.751   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.361   3.385   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.115  -3.290   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.158   4.702   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.281  -0.806   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       0.127   1.987   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       9.329   2.843   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      11.369   4.562   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.672   3.024   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.821   3.749   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.782   2.030   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.251  -0.596   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3    4   14                                                       
CONECT    4    3   17                                                       
CONECT    5    7   15                                                       
CONECT    6    8   16                                                       
CONECT    7    5   21                                                       
CONECT    8    6   23                                                       
CONECT    9   13   20                                                       
CONECT   10   14   15                                                       
CONECT   11   18   19                                                       
CONECT   12   13   28                                                       
CONECT   13    9   12   16   29                                             
CONECT   14    3   10   21   30                                             
CONECT   15    5   10   24   31                                             
CONECT   16    6   13   22   32                                             
CONECT   17    4   18   23   33                                             
CONECT   18   11   17   21   34                                             
CONECT   19   11   22   25   35                                             
CONECT   20    9   26   28                                                  
CONECT   21    1    7   14   18                                             
CONECT   22    2   16   19   23                                             
CONECT   23    8   17   22   27                                             
CONECT   24   15                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   23                                                            
CONECT   28   12   20                                                       
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

Synonyms

Value	Source
20,22-Dihydrodigoxigenin	MeSH

Molecular Formula

C₂₃H₃₆O₅

Average Mass

392.536

Monoisotopic Mass

392.256274259

IUPAC Name

(4R)-4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxolan-2-one

Traditional Name

(4R)-4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxolan-2-one

CAS Registry Number

Not Available

SMILES

[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@@]([H])(O)[C@]12C

InChI Identifier

InChI=1S/C23H36O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h13-19,24-25,27H,3-12H2,1-2H3/t13-,14+,15-,16+,17+,18-,19+,21-,22-,23-/m0/s1

InChI Key

MWPLZPAHTHIKQB-YNFYBLEISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolides and derivatives. These are steroid lactones containing a furan-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolides and derivatives

Alternative Parents

Substituents

Cardanolide-skeleton
3-hydroxysteroid
12-hydroxysteroid
14-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

3beta-hydroxy steroid (CHEBI:71004 )
14beta-hydroxy steroid (CHEBI:71004 )
12beta-hydroxy steroid (CHEBI:71004 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	1.57	ChemAxon
pKa (Strongest Acidic)	13.98	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	104.41 m³·mol⁻¹	ChemAxon
Polarizability	43.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	dihydrodigoxigenin_TMS_1	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O[Si](C)(C)C	standard non polar	2025-10-24	2525.84
Gas Chromatography	dihydrodigoxigenin_TMS_2	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O	standard non polar	2025-10-24	2561.13
Gas Chromatography	dihydrodigoxigenin_TMS_3	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O[Si](C)(C)C)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O	standard non polar	2025-10-24	2749.97
Gas Chromatography	dihydrodigoxigenin_TMS_4	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O[Si](C)(C)C	standard non polar	2025-10-24	1633.41
Gas Chromatography	dihydrodigoxigenin_TMS_5	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O[Si](C)(C)C)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O[Si](C)(C)C	standard non polar	2025-10-24	2354.44
Gas Chromatography	dihydrodigoxigenin_TMS_6	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O[Si](C)(C)C)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O	standard non polar	2025-10-24	2151.79
Gas Chromatography	dihydrodigoxigenin_TMS_7	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O[Si](C)(C)C)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O[Si](C)(C)C	standard non polar	2025-10-24	1694.41
Gas Chromatography	dihydrodigoxigenin_TMS_1	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O[Si](C)(C)C	standard polar	2025-10-24	1043.23
Gas Chromatography	dihydrodigoxigenin_TMS_2	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O	standard polar	2025-10-24	2529.62
Gas Chromatography	dihydrodigoxigenin_TMS_3	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O[Si](C)(C)C)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O	standard polar	2025-10-24	2445.22
Gas Chromatography	dihydrodigoxigenin_TMS_4	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O[Si](C)(C)C	standard polar	2025-10-24	2431.96
Gas Chromatography	dihydrodigoxigenin_TMS_5	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O[Si](C)(C)C)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O[Si](C)(C)C	standard polar	2025-10-24	1682.13
Gas Chromatography	dihydrodigoxigenin_TMS_6	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O[Si](C)(C)C)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O	standard polar	2025-10-24	1496.56
Gas Chromatography	dihydrodigoxigenin_TMS_7	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O[Si](C)(C)C)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O[Si](C)(C)C	standard polar	2025-10-24	1855.67

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

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

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

85094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94291

PDB ID

Not Available

ChEBI ID

71004

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for dihydrodigoxigenin (MMDBc0055924)

MOL for #<Metabolite:0x00007faddca5e1c8>

3D MOL for #<Metabolite:0x00007faddca5e1c8>

3D SDF for #<Metabolite:0x00007faddca5e1c8>

3D-SDF for #<Metabolite:0x00007faddca5e1c8>

PDB for #<Metabolite:0x00007faddca5e1c8>

3D PDB for #<Metabolite:0x00007faddca5e1c8>

SMILES for #<Metabolite:0x00007faddca5e1c8>

INCHI for #<Metabolite:0x00007faddca5e1c8>

Structure for #<Metabolite:0x00007faddca5e1c8>

3D Structure for #<Metabolite:0x00007faddca5e1c8>