MiMeDB: Showing metabocard for 7-oxo-taurodeoxycholic acid (MMDBc0055623)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:00:41 UTC

Update Date

2022-08-12 20:09:26 UTC

MiMeDB ID

MMDBc0055623

Metabolite Identification

Common Name

7-oxo-taurodeoxycholic acid

Description

7-oxotaurodeoxycholate 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. Based on a literature review very few articles have been published on 7-oxotaurodeoxycholate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222002D          

 43 46  0  0  1  0            999 V2000
   -0.3987    0.4304    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
    0.7294   -0.4466    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
    0.2230   -1.0980    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
    0.3385   -3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -3.9290    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
    0.5339   -1.8621    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
    0.0276   -2.5135    0.0000 N   0  0  0  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
    1.3512   -1.9750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4539   -5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -5.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -4.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -4.6932    0.0000 S   0  0  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
 11 10  1  0  0  0  0
 15  1  1  1  0  0  0
 15  4  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  1  0  0  0
 19  6  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25  2  1  1  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  1  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 10  1  4  0  0  0
 27 23  2  0  0  0  0
 17 28  1  6  0  0  0
 29 21  2  0  0  0  0
 22 30  1  6  0  0  0
 31 23  1  0  0  0  0
 35 11  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  2  0  0  0  0
 35 34  2  0  0  0  0
 15 36  1  6  0  0  0
 16 37  1  1  0  0  0
 17 38  1  1  0  0  0
 18 39  1  6  0  0  0
 19 40  1  6  0  0  0
 20 41  1  6  0  0  0
 22 42  1  1  0  0  0
 24 43  1  1  0  0  0
M  CHG  1  31  -1
M  END


  Mrv1652306172222002D          

 43 46  0  0  1  0            999 V2000
   -0.3987    0.4304    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
    0.7294   -0.4466    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
    0.2230   -1.0980    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
    0.3385   -3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -3.9290    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
    0.5339   -1.8621    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
    0.0276   -2.5135    0.0000 N   0  0  0  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
    1.3512   -1.9750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4539   -5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -5.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -4.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -4.6932    0.0000 S   0  0  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
 11 10  1  0  0  0  0
 15  1  1  1  0  0  0
 15  4  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  1  0  0  0
 19  6  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25  2  1  1  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  1  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 10  1  4  0  0  0
 27 23  2  0  0  0  0
 17 28  1  6  0  0  0
 29 21  2  0  0  0  0
 22 30  1  6  0  0  0
 31 23  1  0  0  0  0
 35 11  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  2  0  0  0  0
 35 34  2  0  0  0  0
 15 36  1  6  0  0  0
 16 37  1  1  0  0  0
 17 38  1  1  0  0  0
 18 39  1  6  0  0  0
 19 40  1  6  0  0  0
 20 41  1  6  0  0  0
 22 42  1  1  0  0  0
 24 43  1  1  0  0  0
M  CHG  1  31  -1
M  END
> <DATABASE_ID>
MMDBc0055623

> <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])C[C@]([H])(O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-20,22,24,28,30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,22+,24+,25+,26-/m1/s1

> <INCHI_KEY>
VXWYZDSFMHCNQA-UUGCEIAESA-M

> <FORMULA>
C26H42NO7S

> <MOLECULAR_WEIGHT>
512.68

> <EXACT_MASS>
512.26874745

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.27903362602178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <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]-N-(2-sulfoethyl)pentanecarboximidate

> <JCHEM_LOGP>
0.7272662787013232

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9631204757311864

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0895807833969053

> <JCHEM_PKA_STRONGEST_BASIC>
6.021554392003338

> <JCHEM_POLAR_SURFACE_AREA>
147.32

> <JCHEM_REFRACTIVITY>
142.3413

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <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]-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      -0.744   0.803   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       1.362  -0.834   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       0.416  -2.050   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       0.632  -6.118   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.313  -7.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.344   5.197   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.297   2.301   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.997  -3.476   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.051  -4.692   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      12.361   3.385   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.835   6.104   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.522  -3.687   0.000  0.00  0.00           O-1
HETATM   32  O   UNK     0       0.847 -10.187   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.160  -9.341   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.693  -8.180   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0       0.267  -8.761   0.000  0.00  0.00           S+0
HETATM   36  H   UNK     0      -0.164  -0.623   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.821   3.749   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      11.369   4.562   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.214   2.099   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.158   4.702   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.782   2.030   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.251  -0.596   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.127   2.485   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    7   15                                                       
CONECT    5    6   18                                                       
CONECT    6    5   19                                                       
CONECT    7    4   23                                                       
CONECT    8    9   17                                                       
CONECT    9    8   25                                                       
CONECT   10   11   27                                                       
CONECT   11   10   35                                                       
CONECT   12   16   17                                                       
CONECT   13   16   21                                                       
CONECT   14   20   22                                                       
CONECT   15    1    4   18   36                                             
CONECT   16   12   13   25   37                                             
CONECT   17    8   12   28   38                                             
CONECT   18    5   15   26   39                                             
CONECT   19    6   24   26   40                                             
CONECT   20   14   24   25   41                                             
CONECT   21   13   24   29                                                  
CONECT   22   14   26   30   42                                             
CONECT   23    7   27   31                                                  
CONECT   24   19   20   21   43                                             
CONECT   25    2    9   16   20                                             
CONECT   26    3   18   19   22                                             
CONECT   27   10   23                                                       
CONECT   28   17                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   35                                                            
CONECT   33   35                                                            
CONECT   34   35                                                            
CONECT   35   11   32   33   34                                             
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   22                                                            
CONECT   43   24                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

Synonyms

Value	Source
2-{[(3alpha,5beta,12alpha)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonate	ChEBI
7-Ketotaurodeoxycholate	ChEBI
7-oxo-Taurodeoxycholate	ChEBI
N-(3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholan-24-oyl)taurine(1-)	ChEBI
2-{[(3a,5b,12a)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonate	Generator
2-{[(3a,5b,12a)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acid	Generator
2-{[(3a,5b,12a)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonate	Generator
2-{[(3a,5b,12a)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonic acid	Generator
2-{[(3alpha,5beta,12alpha)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acid	Generator
2-{[(3alpha,5beta,12alpha)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonate	Generator
2-{[(3alpha,5beta,12alpha)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonic acid	Generator
2-{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonate	Generator
2-{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acid	Generator
2-{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonate	Generator
2-{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulphonic acid	Generator
7-Ketotaurodeoxycholic acid	Generator
7-oxo-Taurodeoxycholic acid	Generator
N-(3a,12a-Dihydroxy-7-oxo-5b-cholan-24-oyl)taurine(1-)	Generator
N-(3Α,12α-dihydroxy-7-oxo-5β-cholan-24-oyl)taurine(1-)	Generator
7-Oxotaurodeoxycholic acid	Generator

Chemical Formula

C₂₆H₄₂NO₇S

Average Molecular Weight

512.68

Monoisotopic Molecular Weight

512.26874745

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]-N-(2-sulfoethyl)pentanecarboximidate

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]-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])C[C@]([H])(O)[C@]12C

InChI Identifier

InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-20,22,24,28,30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,22+,24+,25+,26-/m1/s1

InChI Key

VXWYZDSFMHCNQA-UUGCEIAESA-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
7-oxosteroid
3-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
12-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	0.73	ChemAxon
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	6.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.32 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.34 m³·mol⁻¹	ChemAxon
Polarizability	56.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Bacteroidetes	1	Human
	Proteobacteria	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

76963012

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129626821

PDB ID

Not Available

ChEBI ID

137820

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-oxo-taurodeoxycholic acid (MMDBc0055623)

MOL for #<Metabolite:0x000055b76a63ed50>

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3D PDB for #<Metabolite:0x000055b76a63ed50>

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Structure for #<Metabolite:0x000055b76a63ed50>

3D Structure for #<Metabolite:0x000055b76a63ed50>