MiMeDB: Showing metabocard for ouabagenin (MMDBc0056238)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:20:24 UTC

Update Date

2022-08-12 20:09:38 UTC

Metabolite ID

MMDBc0056238

Metabolite Identification

Common Name

ouabagenin

Description

ouabagenin(1-) belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Based on a literature review a significant number of articles have been published on ouabagenin(1-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222202D          

 37 41  0  0  1  0            999 V2000
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.3444    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9686   -0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1551   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -0.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -0.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  1  0  0  0
 15  2  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18  6  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  1  1  1  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21  4  1  0  0  0  0
 21  8  1  0  0  0  0
 22 11  1  1  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23  5  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 13 25  1  1  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 28 18  2  0  0  0  0
 21 29  1  1  0  0  0
 23 30  1  1  0  0  0
 31 10  1  0  0  0  0
 31 18  1  0  0  0  0
 13 32  1  6  0  0  0
 14 33  1  6  0  0  0
 15 34  1  1  0  0  0
 16 35  1  1  0  0  0
 17 36  1  6  0  0  0
 19 37  1  6  0  0  0
M  CHG  1   6  -1
M  END


  Mrv1652306172222202D          

 37 41  0  0  1  0            999 V2000
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.3444    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9686   -0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1551   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -0.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -0.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  1  0  0  0
 15  2  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18  6  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  1  1  1  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21  4  1  0  0  0  0
 21  8  1  0  0  0  0
 22 11  1  1  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23  5  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 13 25  1  1  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 28 18  2  0  0  0  0
 21 29  1  1  0  0  0
 23 30  1  1  0  0  0
 31 10  1  0  0  0  0
 31 18  1  0  0  0  0
 13 32  1  6  0  0  0
 14 33  1  6  0  0  0
 15 34  1  1  0  0  0
 16 35  1  1  0  0  0
 17 36  1  6  0  0  0
 19 37  1  6  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0056238

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H33O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h6,10,13-17,19,24-27,29-30H,2-5,7-9,11H2,1H3/q-1/t13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1

> <INCHI_KEY>
RPGXJNPPWHRVMA-QOHCMMFCSA-N

> <FORMULA>
C23H33O8

> <MOLECULAR_WEIGHT>
437.51

> <EXACT_MASS>
437.218091603

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47804864663692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-4-[(1S,2R,3R,5S,7S,10R,11S,14S,15R,17R)-3,5,7,11,17-pentahydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,3-dihydrofuran-3-ide

> <JCHEM_LOGP>
-2.4329654486666676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.12675595870725

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.66435036671475

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7628146895734202

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
107.88759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-4-[(1S,2R,3R,5S,7S,10R,11S,14S,15R,17R)-3,5,7,11,17-pentahydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3H-furan-3-ide

> <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       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.950   5.197   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.179   4.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.151   0.643   0.000  0.00  0.00           C-1
HETATM    7  C   UNK     0       7.929   1.666   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.184  -0.887   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.675  -0.806   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.889  -0.054   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.374  -0.325   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.841  -0.085   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.154  -1.234   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.466   5.469   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.764   4.702   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.459  -1.751   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0       8.975   4.562   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.180   2.099   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.388   2.030   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.858  -0.596   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.936   2.843   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.427   3.749   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2    4   15                                                       
CONECT    3    5   14                                                       
CONECT    4    2   21                                                       
CONECT    5    3   23                                                       
CONECT    6   12   18                                                       
CONECT    7   13   17                                                       
CONECT    8   13   21                                                       
CONECT    9   16   20                                                       
CONECT   10   12   31                                                       
CONECT   11   22   24                                                       
CONECT   12    6   10   14                                                  
CONECT   13    7    8   25   32                                             
CONECT   14    3   12   20   33                                             
CONECT   15    2   19   23   34                                             
CONECT   16    9   19   26   35                                             
CONECT   17    7   22   27   36                                             
CONECT   18    6   28   31                                                  
CONECT   19   15   16   22   37                                             
CONECT   20    1    9   14   23                                             
CONECT   21    4    8   22   29                                             
CONECT   22   11   17   19   21                                             
CONECT   23    5   15   20   30                                             
CONECT   24   11                                                            
CONECT   25   13                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   21                                                            
CONECT   30   23                                                            
CONECT   31   10   18                                                       
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   17                                                            
CONECT   37   19                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

Synonyms

Value	Source
Ouabagenin	ChEBI
Ouabagenin anion	ChEBI

Molecular Formula

C₂₃H₃₃O₈

Average Mass

437.51

Monoisotopic Mass

437.218091603

IUPAC Name

2-oxo-4-[(1S,2R,3R,5S,7S,10R,11S,14S,15R,17R)-3,5,7,11,17-pentahydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,3-dihydrofuran-3-ide

Traditional Name

2-oxo-4-[(1S,2R,3R,5S,7S,10R,11S,14S,15R,17R)-3,5,7,11,17-pentahydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3H-furan-3-ide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H33O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h6,10,13-17,19,24-27,29-30H,2-5,7-9,11H2,1H3/q-1/t13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1

InChI Key

RPGXJNPPWHRVMA-QOHCMMFCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
17-furanylsteroid skeleton
19-hydroxysteroid
Androgen-skeleton
Androstane-skeleton
1-hydroxysteroid
3-beta-hydroxysteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Hydroxysteroid
5-hydroxysteroid
14-hydroxysteroid
3-hydroxysteroid
Heteroaromatic compound
Tertiary alcohol
Furan
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-2.4	ChemAxon
pKa (Strongest Acidic)	13.66	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	107.89 m³·mol⁻¹	ChemAxon
Polarizability	45.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	View Spectrum

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

Metabolic Reactions

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	Actinobacteria	1	Human ; Human feces

Exposure Sources

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

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

Not Available

PDB ID

Not Available

ChEBI ID

145799

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 ouabagenin (MMDBc0056238)

MOL for #<Metabolite:0x00007fdb0dc3ae20>

3D MOL for #<Metabolite:0x00007fdb0dc3ae20>

3D SDF for #<Metabolite:0x00007fdb0dc3ae20>

3D-SDF for #<Metabolite:0x00007fdb0dc3ae20>

PDB for #<Metabolite:0x00007fdb0dc3ae20>

3D PDB for #<Metabolite:0x00007fdb0dc3ae20>

SMILES for #<Metabolite:0x00007fdb0dc3ae20>

INCHI for #<Metabolite:0x00007fdb0dc3ae20>

Structure for #<Metabolite:0x00007fdb0dc3ae20>

3D Structure for #<Metabolite:0x00007fdb0dc3ae20>