MiMeDB: Showing metabocard for beta-muricholic acid (MMDBc0056389)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 21:04:33 UTC

Update Date

2022-08-12 20:09:42 UTC

Metabolite ID

MMDBc0056389

Metabolite Identification

Common Name

beta-muricholic acid

Description

beta-Muricholate, also known as b-muricholic acid or β-muricholate, belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Based on a literature review a significant number of articles have been published on beta-Muricholate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172223042D          

 38 41  0  0  1  0            999 V2000
    5.3966    0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    0.4446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8121    1.7952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0730    1.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9682    1.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6242    1.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5318    2.2807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4640   -1.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0636    2.9114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8758    2.7662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2485    1.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8121    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6242    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -2.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -1.8479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7833    3.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    3.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    2.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    1.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    2.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    2.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    3.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    2.2482    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
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  6  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  6  0  0  0
 16  6  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  2  1  6  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  6  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 14 25  1  1  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
 21 28  1  6  0  0  0
 22 29  1  6  0  0  0
 13 30  1  1  0  0  0
 14 31  1  6  0  0  0
 15 32  1  1  0  0  0
 16 33  1  1  0  0  0
 17 34  1  1  0  0  0
 18 35  1  6  0  0  0
 20 36  1  6  0  0  0
 21 37  1  1  0  0  0
 22 38  1  1  0  0  0
M  CHG  1  27  -1
M  END


  Mrv1652306172223042D          

 38 41  0  0  1  0            999 V2000
    5.3966    0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    0.4446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8121    1.7952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0730    1.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9682    1.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6242    1.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5318    2.2807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4640   -1.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0636    2.9114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8758    2.7662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2485    1.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8121    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6242    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -2.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -1.8479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7833    3.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    3.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    2.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    1.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    2.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    2.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    3.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    2.2482    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
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  6  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  6  0  0  0
 16  6  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  2  1  6  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  6  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 14 25  1  1  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
 21 28  1  6  0  0  0
 22 29  1  6  0  0  0
 13 30  1  1  0  0  0
 14 31  1  6  0  0  0
 15 32  1  1  0  0  0
 16 33  1  1  0  0  0
 17 34  1  1  0  0  0
 18 35  1  6  0  0  0
 20 36  1  6  0  0  0
 21 37  1  1  0  0  0
 22 38  1  1  0  0  0
M  CHG  1  27  -1
M  END
> <DATABASE_ID>
MMDBc0056389

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1

> <INCHI_KEY>
DKPMWHFRUGMUKF-CRKPLTDNSA-M

> <FORMULA>
C24H39O5

> <MOLECULAR_WEIGHT>
407.572

> <EXACT_MASS>
407.280297936

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.83953735393377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2R,5R,7R,8S,9R,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

> <JCHEM_LOGP>
2.716355646666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.6233491959118

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595941876165357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.69104497552095

> <JCHEM_POLAR_SURFACE_AREA>
100.82000000000001

> <JCHEM_REFRACTIVITY>
121.39539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2R,5R,7R,8S,9R,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[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      10.074   1.041   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.736   0.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.039   1.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.968  -0.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.031   3.525   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.756   4.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.913  -1.812   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.993   1.903   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.555   1.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.523   1.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.071   0.818   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.523   4.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.548   0.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.516   3.351   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.603   2.046   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.541   3.444   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.032   2.538   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.993   4.257   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.333  -3.239   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.025   3.715   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.985   5.435   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.501   5.164   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.064   1.996   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.516   2.809   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.032   3.622   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.278  -4.455   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.807  -3.449   0.000  0.00  0.00           O-1
HETATM   28  O   UNK     0       1.462   6.883   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.494   6.341   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0       9.493  -0.386   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.039   4.799   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       9.115   2.336   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.172   4.939   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.509   3.986   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.548   2.267   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.978   6.612   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.700   4.197   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    7   13                                                       
CONECT    5    6   15                                                       
CONECT    6    5   16                                                       
CONECT    7    4   19                                                       
CONECT    8   10   14                                                       
CONECT    9   11   17                                                       
CONECT   10    8   24                                                       
CONECT   11    9   23                                                       
CONECT   12   14   18                                                       
CONECT   13    1    4   15   30                                             
CONECT   14    8   12   25   31                                             
CONECT   15    5   13   23   32                                             
CONECT   16    6   20   23   33                                             
CONECT   17    9   20   24   34                                             
CONECT   18   12   21   24   35                                             
CONECT   19    7   26   27                                                  
CONECT   20   16   17   22   36                                             
CONECT   21   18   22   28   37                                             
CONECT   22   20   21   29   38                                             
CONECT   23    2   11   15   16                                             
CONECT   24    3   10   17   18                                             
CONECT   25   14                                                            
CONECT   26   19                                                            
CONECT   27   19                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

Synonyms

Value	Source
b-Muricholate	Generator
b-Muricholic acid	Generator
beta-Muricholic acid	Generator
Β-muricholate	Generator
Β-muricholic acid	Generator

Molecular Formula

C₂₄H₃₉O₅

Average Mass

407.572

Monoisotopic Mass

407.280297936

IUPAC Name

(4R)-4-[(1S,2R,5R,7R,8S,9R,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

Traditional Name

(4R)-4-[(1S,2R,5R,7R,8S,9R,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[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@@]([H])(O)[C@@]([H])(O)[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1

InChI Key

DKPMWHFRUGMUKF-CRKPLTDNSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl 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

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Trihydroxy bile acid, alcohol, or derivatives
7-hydroxysteroid
7-alpha-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
6-hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Organic anion
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	2.72	ChemAxon
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.4 m³·mol⁻¹	ChemAxon
Polarizability	46.84 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)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0016687	beta-muricholic acid	beta-muricholoyl-CoA	Bile acid CoA-transferase BaiF	Transfer of CoA moiety	RHEA	34755880
MMDBr0016688	beta-muricholic acid	beta-muricholoyl-CoA	Bile acid CoA-transferase BaiF	Transfer of CoA moiety	RHEA	34755880
MMDBr0016689	beta-muricholic acid	beta-muricholoyl-CoA	Bile acid CoA-transferase BaiF	Transfer of CoA moiety	RHEA	34755880
MMDBr0016690	beta-muricholic acid	beta-muricholoyl-CoA	Bile acid CoA-transferase BaiF	Transfer of CoA moiety	RHEA	34755880
MMDBr0016691	allodeoxycholoyl-CoA	allodeoxycholic acid	Bile acid CoA-transferase BaiF	Transfer of CoA moiety	RHEA	34755880
MMDBr0016692	allodeoxycholoyl-CoA	allodeoxycholic acid	Bile acid CoA-transferase BaiF	Transfer of CoA moiety	RHEA	34755880
MMDBr0038902	beta-muricholoyl-CoA	beta-muricholic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

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	Firmicutes	1	Human ; Human feces

Exposure Sources

Source Type	Source Sub-type	Species	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

20171386

KEGG Compound ID

Not Available

BioCyc ID

CPD-16583

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20848962

PDB ID

Not Available

ChEBI ID

134119

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 beta-muricholic acid (MMDBc0056389)

MOL for #<Metabolite:0x00007fe2d4450560>

3D MOL for #<Metabolite:0x00007fe2d4450560>

3D SDF for #<Metabolite:0x00007fe2d4450560>

3D-SDF for #<Metabolite:0x00007fe2d4450560>

PDB for #<Metabolite:0x00007fe2d4450560>

3D PDB for #<Metabolite:0x00007fe2d4450560>

SMILES for #<Metabolite:0x00007fe2d4450560>

INCHI for #<Metabolite:0x00007fe2d4450560>

Structure for #<Metabolite:0x00007fe2d4450560>

3D Structure for #<Metabolite:0x00007fe2d4450560>