MiMeDB: Showing metabocard for 7-oxotaurolithocholic acid (MMDBc0055626)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:00:45 UTC

Update Date

2022-08-12 20:09:26 UTC

Metabolite ID

MMDBc0055626

Metabolite Identification

Common Name

7-oxotaurolithocholic acid

Description

7-oxotaurolithocholate belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review very few articles have been published on 7-oxotaurolithocholate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222002D          

 41 44  0  0  1  0            999 V2000
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    5.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7965    5.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    3.6273    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7545    5.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    6.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    4.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    5.4684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    4.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    2.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    1.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    3.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    1.6121    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 12  1  0  0  0  0
 16  1  1  1  0  0  0
 16  4  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19  5  1  0  0  0  0
 19 16  1  6  0  0  0
 20  6  1  0  0  0  0
 21  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23  7  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25  2  1  6  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26  3  1  6  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 12  1  4  0  0  0
 27 23  2  0  0  0  0
 18 28  1  1  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 34 13  1  0  0  0  0
 34 31  1  0  0  0  0
 34 32  2  0  0  0  0
 34 33  2  0  0  0  0
 16 35  1  6  0  0  0
 17 36  1  6  0  0  0
 18 37  1  6  0  0  0
 19 38  1  1  0  0  0
 20 39  1  1  0  0  0
 21 40  1  1  0  0  0
 24 41  1  6  0  0  0
M  CHG  1  30  -1
M  END


  Mrv1652306172222002D          

 41 44  0  0  1  0            999 V2000
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    5.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7965    5.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    3.6273    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7545    5.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    6.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    4.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    5.4684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    4.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    2.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    1.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    3.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    1.6121    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 12  1  0  0  0  0
 16  1  1  1  0  0  0
 16  4  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19  5  1  0  0  0  0
 19 16  1  6  0  0  0
 20  6  1  0  0  0  0
 21  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23  7  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25  2  1  6  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26  3  1  6  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 12  1  4  0  0  0
 27 23  2  0  0  0  0
 18 28  1  1  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 34 13  1  0  0  0  0
 34 31  1  0  0  0  0
 34 32  2  0  0  0  0
 34 33  2  0  0  0  0
 16 35  1  6  0  0  0
 17 36  1  6  0  0  0
 18 37  1  6  0  0  0
 19 38  1  1  0  0  0
 20 39  1  1  0  0  0
 21 40  1  1  0  0  0
 24 41  1  6  0  0  0
M  CHG  1  30  -1
M  END
> <DATABASE_ID>
MMDBc0055626

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCC([O-])=NCCS(O)(=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])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1

> <INCHI_KEY>
QNRIYEYAHVEGQJ-SWQVIYSDSA-M

> <FORMULA>
C26H42NO6S

> <MOLECULAR_WEIGHT>
496.68

> <EXACT_MASS>
496.27383283

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.589904492199196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.9594813786216643

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.030907382075783

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0241621232660743

> <JCHEM_PKA_STRONGEST_BASIC>
6.088169991258314

> <JCHEM_POLAR_SURFACE_AREA>
127.09

> <JCHEM_REFRACTIVITY>
140.82579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

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

> <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       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.513   3.844   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.198   7.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.746   9.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.691  10.418   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.277   3.976   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.275   8.197   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -5.220   9.413   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.775   1.892   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.855   6.771   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0     -10.742   9.997   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.427  11.733   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.006   8.682   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0      -9.216  10.208   0.000  0.00  0.00           S+0
HETATM   35  H   UNK     0      -1.224   8.619   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.761   4.247   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      10.309   3.433   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.846   5.897   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.098   3.294   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.722   5.966   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.934   3.009   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    7   16                                                       
CONECT    5    6   19                                                       
CONECT    6    5   20                                                       
CONECT    7    4   23                                                       
CONECT    8   10   18                                                       
CONECT    9   11   21                                                       
CONECT   10    8   25                                                       
CONECT   11    9   26                                                       
CONECT   12   13   27                                                       
CONECT   13   12   34                                                       
CONECT   14   17   18                                                       
CONECT   15   17   22                                                       
CONECT   16    1    4   19   35                                             
CONECT   17   14   15   25   36                                             
CONECT   18    8   14   28   37                                             
CONECT   19    5   16   26   38                                             
CONECT   20    6   24   26   39                                             
CONECT   21    9   24   25   40                                             
CONECT   22   15   24   29                                                  
CONECT   23    7   27   30                                                  
CONECT   24   20   21   22   41                                             
CONECT   25    2   10   17   21                                             
CONECT   26    3   11   19   20                                             
CONECT   27   12   23                                                       
CONECT   28   18                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   34                                                            
CONECT   32   34                                                            
CONECT   33   34                                                            
CONECT   34   13   31   32   33                                             
CONECT   35   16                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   24                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

Synonyms

Value	Source
2-{[(3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonate	ChEBI
7-Ketotaurolithocholate	ChEBI
N-(3alpha-Hydroxy-7-oxo-5beta-cholan-24-oyl)taurine(1-)	ChEBI
2-{[(3a,5b)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonate	Generator
2-{[(3a,5b)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acid	Generator
2-{[(3a,5b)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonate	Generator
2-{[(3a,5b)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonic acid	Generator
2-{[(3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acid	Generator
2-{[(3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonate	Generator
2-{[(3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonic acid	Generator
2-{[(3α,5β)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonate	Generator
2-{[(3α,5β)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acid	Generator
2-{[(3α,5β)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonate	Generator
2-{[(3α,5β)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonic acid	Generator
7-Ketotaurolithocholic acid	Generator
N-(3a-Hydroxy-7-oxo-5b-cholan-24-oyl)taurine(1-)	Generator
N-(3Α-hydroxy-7-oxo-5β-cholan-24-oyl)taurine(1-)	Generator
7-Oxotaurolithocholic acid	Generator

Molecular Formula

C₂₆H₄₂NO₆S

Average Mass

496.68

Monoisotopic Mass

496.27383283

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC([O-])=NCCS(O)(=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])CC[C@]12C

InChI Identifier

InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1

InChI Key

QNRIYEYAHVEGQJ-SWQVIYSDSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Monohydroxy bile acid, alcohol, or derivatives
7-oxosteroid
3-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
3-hydroxysteroid
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Cyclic alcohol
Secondary alcohol
Ketone
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen 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	1.96	ChemAxon
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	6.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.83 m³·mol⁻¹	ChemAxon
Polarizability	55.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

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
Bacteria	Bacteroidetes	1	Human ; Human feces
Bacteria	Proteobacteria	2
Bacteria	Firmicutes	1

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

76963009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129626818

PDB ID

Not Available

ChEBI ID

137724

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 7-oxotaurolithocholic acid (MMDBc0055626)

MOL for #<Metabolite:0x00007fdb7175c390>

3D MOL for #<Metabolite:0x00007fdb7175c390>

3D SDF for #<Metabolite:0x00007fdb7175c390>

3D-SDF for #<Metabolite:0x00007fdb7175c390>

PDB for #<Metabolite:0x00007fdb7175c390>

3D PDB for #<Metabolite:0x00007fdb7175c390>

SMILES for #<Metabolite:0x00007fdb7175c390>

INCHI for #<Metabolite:0x00007fdb7175c390>

Structure for #<Metabolite:0x00007fdb7175c390>

3D Structure for #<Metabolite:0x00007fdb7175c390>