MiMeDB: Showing metabocard for Chenodeoxycholyltaurine (MMDBc0057256)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-11-10 23:37:36 UTC

Update Date

2022-11-16 18:20:50 UTC

MiMeDB ID

MMDBc0057256

Metabolite Identification

Common Name

Chenodeoxycholyltaurine

Description

NULL

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004171509542D          

 34 37  0  0  0  0            999 V2000
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8503   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0242411
     RDKit          3D
Chenodeoxycholyltaurine
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.4404   -1.0513    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171509542D          

 34 37  0  0  0  0            999 V2000
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 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 14 33  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057256

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO6S/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/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)

> <INCHI_KEY>
BHTRKEVKTKCXOH-UHFFFAOYSA-N

> <FORMULA>
C26H45NO6S

> <MOLECULAR_WEIGHT>
499.71

> <EXACT_MASS>
499.296759347

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.59524691435358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.0968020386753499

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.47697536728532

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8004715356003853

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3160397423134701

> <JCHEM_POLAR_SURFACE_AREA>
123.93

> <JCHEM_REFRACTIVITY>
130.67899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242411
     RDKit          3D
Chenodeoxycholyltaurine
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.4404   -1.0513    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -0.0382    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    1.0873   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    1.8303   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    1.2266   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.2699   -1.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376    1.7080   -0.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    1.1320   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199   -0.3262   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671   -0.8597   -1.5415 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.3862   -2.3325   -1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1486   -0.7533   -3.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4647   -0.0110   -0.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -0.6914    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -1.9157    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -2.3353    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.9770    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.9719    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -1.8342   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772   -3.1598    0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543   -1.4726   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -0.7752   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478   -0.5472   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2641    0.4812   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514   -0.1416   -3.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674    1.6435   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305    1.7402   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564    0.4841    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176    0.4558    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    0.4703    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    1.0499   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.9947   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    0.0791    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    0.9151    2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -1.4768   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -1.9318    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977   -0.5733    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    0.3805    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    1.8514   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    0.7592   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    2.2838    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    2.7534   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290    2.5101    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4782    1.2081   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3540    1.6479   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7015   -0.4900    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -0.9447   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2362    0.6779   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -1.0720   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -2.7163    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -1.5888    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -2.6868    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -3.0388    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -0.8937    2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -1.3527    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -1.8221   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -3.4775    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137   -0.9879   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706   -2.4490   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383   -1.5438    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6134   -1.5351   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1192   -0.3504   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3241    0.8243   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219    0.4893   -3.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991    1.6083   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276    2.5700   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848    2.0635    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414    2.5980    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -0.5932    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110    1.0120    2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0188    0.9249    2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    1.0193    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    0.6685   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455    2.1459   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    2.0554    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    0.8346   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    0.9487    2.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965    1.9290    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    0.3862    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 14  1  0
 33 17  1  0
 30 18  1  0
 28 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       9.319  -1.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.653  -3.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.320  -3.790   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.320  -5.330   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      14.654  -3.020   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      15.988  -3.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.321  -3.020   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      18.655  -3.790   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0      19.989  -4.560   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      19.425  -2.457   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      17.885  -5.124   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.986  -3.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.825  -5.322   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.318  -5.642   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.548  -4.308   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.042  -3.988   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.011  -5.133   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.487  -6.597   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.090  -1.059   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.579  -3.164   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.723  -2.133   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    2   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   33                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   22   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   18   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   14   17   34                                             
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0242411
HETATM    1  C1  UNL     1       3.440  -1.051   0.256  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.353  -0.038   0.582  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.477   1.087  -0.395  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.753   1.830  -0.471  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.947   1.227  -1.014  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.938   0.270  -1.825  1.00  0.00           O  
HETATM    7  N1  UNL     1       6.238   1.708  -0.638  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.438   1.132  -1.149  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.620  -0.326  -0.821  1.00  0.00           C  
HETATM   10  S1  UNL     1       9.167  -0.860  -1.541  1.00  0.00           S  
HETATM   11  O2  UNL     1       9.386  -2.332  -1.217  1.00  0.00           O  
HETATM   12  O3  UNL     1       9.149  -0.753  -3.035  1.00  0.00           O  
HETATM   13  O4  UNL     1      10.465  -0.011  -0.957  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.997  -0.691   0.448  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.949  -1.916   1.382  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.488  -2.335   1.195  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.168  -0.977   1.400  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.552  -0.972   0.922  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.806  -1.834  -0.290  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.877  -3.160   0.185  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.054  -1.473  -1.014  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.004  -0.775  -0.098  1.00  0.00           C  
HETATM   23  C16 UNL     1      -6.348  -0.547  -0.763  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.264   0.481  -1.837  1.00  0.00           C  
HETATM   25  O6  UNL     1      -5.851  -0.142  -3.014  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.367   1.644  -1.510  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.031   1.740  -0.051  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.456   0.484   0.533  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.018   0.456   1.978  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.982   0.470   0.685  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.167   1.050  -0.409  1.00  0.00           C  
HETATM   32  C24 UNL     1      -0.686   0.995  -0.123  1.00  0.00           C  
HETATM   33  C25 UNL     1      -0.206   0.079   0.932  1.00  0.00           C  
HETATM   34  C26 UNL     1       0.223   0.915   2.168  1.00  0.00           C  
HETATM   35  H1  UNL     1       3.343  -1.477  -0.739  1.00  0.00           H  
HETATM   36  H2  UNL     1       3.382  -1.932   0.958  1.00  0.00           H  
HETATM   37  H3  UNL     1       4.398  -0.573   0.520  1.00  0.00           H  
HETATM   38  H4  UNL     1       2.542   0.381   1.582  1.00  0.00           H  
HETATM   39  H5  UNL     1       1.713   1.851  -0.084  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.171   0.759  -1.432  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.962   2.284   0.539  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.527   2.753  -1.107  1.00  0.00           H  
HETATM   43  H9  UNL     1       6.329   2.510   0.036  1.00  0.00           H  
HETATM   44  H10 UNL     1       7.478   1.208  -2.268  1.00  0.00           H  
HETATM   45  H11 UNL     1       8.354   1.648  -0.796  1.00  0.00           H  
HETATM   46  H12 UNL     1       7.702  -0.490   0.278  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.820  -0.945  -1.268  1.00  0.00           H  
HETATM   48  H14 UNL     1      10.236   0.678  -0.284  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.782  -1.072  -0.558  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.644  -2.716   1.045  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.083  -1.589   2.413  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.594  -2.687   0.173  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.826  -3.039   1.982  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.209  -0.894   2.534  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.239  -1.353   1.715  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.973  -1.822  -1.019  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.821  -3.477   0.126  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.914  -0.988  -1.999  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.571  -2.449  -1.279  1.00  0.00           H  
HETATM   60  H26 UNL     1      -5.238  -1.544   0.705  1.00  0.00           H  
HETATM   61  H27 UNL     1      -6.613  -1.535  -1.236  1.00  0.00           H  
HETATM   62  H28 UNL     1      -7.119  -0.350  -0.002  1.00  0.00           H  
HETATM   63  H29 UNL     1      -7.324   0.824  -2.027  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.922   0.489  -3.786  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.499   1.608  -2.182  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.928   2.570  -1.772  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.985   2.063   0.463  1.00  0.00           H  
HETATM   68  H34 UNL     1      -4.341   2.598   0.076  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.026  -0.593   2.344  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.311   1.012   2.625  1.00  0.00           H  
HETATM   71  H37 UNL     1      -6.019   0.925   2.001  1.00  0.00           H  
HETATM   72  H38 UNL     1      -2.699   1.019   1.624  1.00  0.00           H  
HETATM   73  H39 UNL     1      -2.325   0.668  -1.414  1.00  0.00           H  
HETATM   74  H40 UNL     1      -2.446   2.146  -0.472  1.00  0.00           H  
HETATM   75  H41 UNL     1      -0.395   2.055   0.196  1.00  0.00           H  
HETATM   76  H42 UNL     1      -0.129   0.835  -1.070  1.00  0.00           H  
HETATM   77  H43 UNL     1      -0.683   0.949   2.855  1.00  0.00           H  
HETATM   78  H44 UNL     1       0.496   1.929   1.917  1.00  0.00           H  
HETATM   79  H45 UNL     1       0.975   0.386   2.776  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   14   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6    6    7
CONECT    7    8   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   48
CONECT   14   15   33   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   33   54
CONECT   18   19   30   55
CONECT   19   20   21   56
CONECT   20   57
CONECT   21   22   58   59
CONECT   22   23   28   60
CONECT   23   24   61   62
CONECT   24   25   26   63
CONECT   25   64
CONECT   26   27   65   66
CONECT   27   28   67   68
CONECT   28   29   30
CONECT   29   69   70   71
CONECT   30   31   72
CONECT   31   32   73   74
CONECT   32   33   75   76
CONECT   33   34
CONECT   34   77   78   79
END

HMDB0242411
     RDKit          3D
Chenodeoxycholyltaurine
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.4404   -1.0513    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -0.0382    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    1.0873   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    1.8303   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    1.2266   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.2699   -1.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376    1.7080   -0.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    1.1320   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6199   -0.3262   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671   -0.8597   -1.5415 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.3862   -2.3325   -1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1486   -0.7533   -3.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4647   -0.0110   -0.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -0.6914    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -1.9157    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -2.3353    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.9770    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.9719    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -1.8342   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772   -3.1598    0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543   -1.4726   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -0.7752   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478   -0.5472   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2641    0.4812   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514   -0.1416   -3.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674    1.6435   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305    1.7402   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564    0.4841    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176    0.4558    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    0.4703    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    1.0499   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.9947   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    0.0791    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226    0.9151    2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -1.4768   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -1.9318    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977   -0.5733    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    0.3805    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    1.8514   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    0.7592   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    2.2838    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    2.7534   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290    2.5101    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4782    1.2081   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3540    1.6479   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7015   -0.4900    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -0.9447   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2362    0.6779   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -1.0720   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -2.7163    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -1.5888    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -2.6868    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -3.0388    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -0.8937    2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -1.3527    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -1.8221   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -3.4775    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137   -0.9879   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706   -2.4490   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383   -1.5438    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6134   -1.5351   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1192   -0.3504   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3241    0.8243   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219    0.4893   -3.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991    1.6083   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276    2.5700   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848    2.0635    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414    2.5980    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -0.5932    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110    1.0120    2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0188    0.9249    2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    1.0193    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    0.6685   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455    2.1459   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    2.0554    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    0.8346   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    0.9487    2.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965    1.9290    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    0.3862    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 14  1  0
 33 17  1  0
 30 18  1  0
 28 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
M  END

Synonyms

Value	Source
Taurochenodeoxycholic acid	HMDB
Acid, taurochenodeoxycholic	HMDB
Taurine chenodeoxycholate	HMDB
Chenodeoxycholate, taurine	HMDB
Taurochenodeoxycholate	HMDB
4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-N-(2-sulfoethyl)pentanimidate	HMDB
4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-N-(2-sulphoethyl)pentanimidate	HMDB
4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-N-(2-sulphoethyl)pentanimidic acid	HMDB
4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-N-(2-sulfoethyl)pentanimidate	HMDB
4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-N-(2-sulphoethyl)pentanimidate	HMDB
4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-N-(2-sulphoethyl)pentanimidic acid	HMDB
Chenodeoxycholyltaurine	MeSH

Chemical Formula

C₂₆H₄₅NO₆S

Average Molecular Weight

499.71

Monoisotopic Molecular Weight

499.296759347

IUPAC Name

2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)ethane-1-sulfonic acid

Traditional Name

2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C26H45NO6S/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/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)

InChI Key

BHTRKEVKTKCXOH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Taurinated bile acids and derivatives

Alternative Parents

Substituents

Taurinated bile acid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
Fatty acyl
Fatty amide
N-acyl-amine
Alkanesulfonic acid
Cyclic alcohol
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0075 g/L	ALOGPS
logP	1.38	ALOGPS
logP	1.1	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-0.8	ChemAxon
pKa (Strongest Basic)	-0.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	130.68 m³·mol⁻¹	ChemAxon
Polarizability	56.6 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-0212900000-38095cb12725f25481cd	2021-09-23	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0000910000-6971b2a06f38c258b41c	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bu0-5907820000-ce74f978fc5300b156d1	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015a-7395000000-d91b5f9e5f8e7939f4cb	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-31f17d1d48b7afdf3bae	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1000900000-1462476a0d769534f5d7	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-9100400000-7638cbd39f08876ea9b4	2021-10-12	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Intestine

Tissue Locations

Intestine

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

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

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
Human Intestine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597	details

External Links

HMDB ID

HMDB0242411

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Taurochenodeoxycholic acid

METLIN ID

Not Available

PubChem Compound

22338

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Guzior DV, Quinn RA: Review: microbial transformations of human bile acids. Microbiome. 2021 Jun 14;9(1):140. doi: 10.1186/s40168-021-01101-1. [PubMed:34127070 ]
Quinn RA, Melnik AV, Vrbanac A, Fu T, Patras KA, Christy MP, Bodai Z, Belda-Ferre P, Tripathi A, Chung LK, Downes M, Welch RD, Quinn M, Humphrey G, Panitchpakdi M, Weldon KC, Aksenov A, da Silva R, Avila-Pacheco J, Clish C, Bae S, Mallick H, Franzosa EA, Lloyd-Price J, Bussell R, Thron T, Nelson AT, Wang M, Leszczynski E, Vargas F, Gauglitz JM, Meehan MJ, Gentry E, Arthur TD, Komor AC, Poulsen O, Boland BS, Chang JT, Sandborn WJ, Lim M, Garg N, Lumeng JC, Xavier RJ, Kazmierczak BI, Jain R, Egan M, Rhee KE, Ferguson D, Raffatellu M, Vlamakis H, Haddad GG, Siegel D, Huttenhower C, Mazmanian SK, Evans RM, Nizet V, Knight R, Dorrestein PC: Global chemical effects of the microbiome include new bile-acid conjugations. Nature. 2020 Mar;579(7797):123-129. doi: 10.1038/s41586-020-2047-9. Epub 2020 Feb 26. [PubMed:32103176 ]

Showing metabocard for Chenodeoxycholyltaurine (MMDBc0057256)

MOL for #<Metabolite:0x000055b76debf828>

3D MOL for #<Metabolite:0x000055b76debf828>

3D SDF for #<Metabolite:0x000055b76debf828>

3D-SDF for #<Metabolite:0x000055b76debf828>

PDB for #<Metabolite:0x000055b76debf828>

3D PDB for #<Metabolite:0x000055b76debf828>

SMILES for #<Metabolite:0x000055b76debf828>

INCHI for #<Metabolite:0x000055b76debf828>

Structure for #<Metabolite:0x000055b76debf828>

3D Structure for #<Metabolite:0x000055b76debf828>