MiMeDB: Showing metabocard for 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid (MMDBc0055445)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:52:16 UTC

Update Date

2025-10-07 16:09:08 UTC

Metabolite ID

MMDBc0055445

Metabolite Identification

Common Name

3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid

Description

3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid is a bile acid derivative belonging to the class of steroid compounds. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221522D          

 37 40  0  0  1  0            999 V2000
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.3987    0.4304    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
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    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
    4.7176    0.7470    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
    3.9343    2.7844    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
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  2  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
    2.0297    1.7180    0.0000 C   0  0  1  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
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  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  1  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
    2.5903    3.2699    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
   -2.2287   -0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0879   -0.3338    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
    6.0903    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    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
    2.2111    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  6  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  1  1  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  7  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  1  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  1  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 15 25  1  6  0  0  0
 26 19  2  0  0  0  0
 20 27  1  6  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 13 30  1  1  0  0  0
 14 31  1  1  0  0  0
 15 32  1  1  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 18 35  1  6  0  0  0
 20 36  1  1  0  0  0
 22 37  1  1  0  0  0
M  CHG  1  29  -1
M  END


  Mrv1652306172221522D          

 37 40  0  0  1  0            999 V2000
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.3987    0.4304    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
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    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
    4.7176    0.7470    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
    3.9343    2.7844    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
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  2  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
    2.0297    1.7180    0.0000 C   0  0  1  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
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  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  1  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
    2.5903    3.2699    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
   -2.2287   -0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0879   -0.3338    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
    6.0903    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    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
    2.2111    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  6  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  1  1  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  7  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  1  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  1  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 15 25  1  6  0  0  0
 26 19  2  0  0  0  0
 20 27  1  6  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 13 30  1  1  0  0  0
 14 31  1  1  0  0  0
 15 32  1  1  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 18 35  1  6  0  0  0
 20 36  1  1  0  0  0
 22 37  1  1  0  0  0
M  CHG  1  29  -1
M  END
> <DATABASE_ID>
MMDBc0055445

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
RHCPKKNRWFXMAT-RRWYKFPJSA-M

> <FORMULA>
C24H37O5

> <MOLECULAR_WEIGHT>
405.556

> <EXACT_MASS>
405.264647871

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.93255580461911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

> <JCHEM_LOGP>
2.8680087103333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.361716908839632

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.437955163437767

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3259310991429306

> <JCHEM_POLAR_SURFACE_AREA>
97.66

> <JCHEM_REFRACTIVITY>
120.70119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

> <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       1.362  -0.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.290   1.123   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.594   0.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744   0.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.298   3.288   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.690  -0.412   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.322   1.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.806   1.394   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       7.344   5.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.774   0.852   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       3.789   3.207   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       5.828   4.926   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.215  -0.202   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.361   3.385   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.835   6.104   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.160  -1.418   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.795   1.225   0.000  0.00  0.00           O-1
HETATM   30  H   UNK     0      -0.164  -0.623   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.821   3.749   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      11.369   4.562   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.214   2.099   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.158   4.702   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.782   2.030   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.251  -0.596   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.127   2.485   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    7   13                                                       
CONECT    5    6   16                                                       
CONECT    6    5   17                                                       
CONECT    7    4   21                                                       
CONECT    8    9   15                                                       
CONECT    9    8   23                                                       
CONECT   10   14   15                                                       
CONECT   11   14   19                                                       
CONECT   12   18   20                                                       
CONECT   13    1    4   16   30                                             
CONECT   14   10   11   23   31                                             
CONECT   15    8   10   25   32                                             
CONECT   16    5   13   24   33                                             
CONECT   17    6   22   24   34                                             
CONECT   18   12   22   23   35                                             
CONECT   19   11   22   26                                                  
CONECT   20   12   24   27   36                                             
CONECT   21    7   28   29                                                  
CONECT   22   17   18   19   37                                             
CONECT   23    2    9   14   18                                             
CONECT   24    3   16   17   20                                             
CONECT   25   15                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   21                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   20                                                            
CONECT   37   22                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

Synonyms

Value	Source
3a,12a-Dihydroxy-7-oxo-5b-cholanate	Generator
3a,12a-Dihydroxy-7-oxo-5b-cholanic acid	Generator
3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanic acid	Generator
3Α,12α-dihydroxy-7-oxo-5β-cholanate	Generator
3Α,12α-dihydroxy-7-oxo-5β-cholanic acid	Generator

Molecular Formula

C₂₄H₃₇O₅

Average Mass

405.556

Monoisotopic Mass

405.264647871

IUPAC Name

(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

Traditional Name

(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C

InChI Identifier

InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1

InChI Key

RHCPKKNRWFXMAT-RRWYKFPJSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Dihydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
12-hydroxysteroid
7-oxosteroid
3-alpha-hydroxysteroid
Hydroxysteroid
Oxosteroid
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic anion
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

bile acid anion (CHEBI:11893 )
7-oxo steroid (CHEBI:11893 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	2.87	ChemAxon
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-0.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	120.7 m³·mol⁻¹	ChemAxon
Polarizability	45.93 Å³	ChemAxon
Number of Rings	4	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	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	112.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	54.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	534.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	646.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	648.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	225.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	2950.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	88.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	339.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	617.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	255.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	174.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	213.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	83.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	251.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	408.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	460.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1693.5
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1126.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_1	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard non polar	2025-10-24	2075.07
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_2	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	1904.53
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_3	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard non polar	2025-10-24	1249.99
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_4	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard non polar	2025-10-24	1993.62
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_5	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	1721.34
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_6	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard non polar	2025-10-24	2135.19
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_7	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard non polar	2025-10-24	2328.1
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_8	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	2276.43
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_9	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	1864.66
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_10	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	1749.47
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_11	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard non polar	2025-10-24	924.778
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_1	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard polar	2025-10-24	2128.0
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_2	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1433.0
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_3	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard polar	2025-10-24	2835.31
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_4	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard polar	2025-10-24	1127.66
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_5	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1783.3
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_6	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard polar	2025-10-24	2209.69
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_7	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	standard polar	2025-10-24	1930.6
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_8	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	1766.82
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_9	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	2028.82
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_10	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	2433.17
Gas Chromatography	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid_TMS_11	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	standard polar	2025-10-24	2333.22

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
Bacteria/Eubacteria	Bacteroidetes	1	Human ; Human feces
Bacteria	Proteobacteria	2
Bacteria	Firmicutes	1	Human feces
Bacteria/Eubacteria	Firmicutes	1	Human feces
Bacteria/Eubacteria	Actinobacteria	1	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

7827713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9548790

PDB ID

Not Available

ChEBI ID

11893

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 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid (MMDBc0055445)

MOL for #<Metabolite:0x00007f9ab41ccbd0>

3D MOL for #<Metabolite:0x00007f9ab41ccbd0>

3D SDF for #<Metabolite:0x00007f9ab41ccbd0>

3D-SDF for #<Metabolite:0x00007f9ab41ccbd0>

PDB for #<Metabolite:0x00007f9ab41ccbd0>

3D PDB for #<Metabolite:0x00007f9ab41ccbd0>

SMILES for #<Metabolite:0x00007f9ab41ccbd0>

INCHI for #<Metabolite:0x00007f9ab41ccbd0>

Structure for #<Metabolite:0x00007f9ab41ccbd0>

3D Structure for #<Metabolite:0x00007f9ab41ccbd0>