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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:28:04 UTC

Update Date

2021-09-26 23:15:53 UTC

HMDB ID

HMDB0258743

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Taurodehydrocholic acid

Description

4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-N-(2-sulfoethyl)pentanimidic acid 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. Based on a literature review very few articles have been published on 4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-N-(2-sulfoethyl)pentanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Taurodehydrocholic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Taurodehydrocholic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112122282D          

 35 38  0  0  0  0            999 V2000
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   -2.8490   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4201   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END

HMDB0258743
     RDKit          3D
Taurodehydrocholic acid
 74 77  0  0  0  0  0  0  0  0999 V2000
    2.0948   -0.7220   -2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112122282D          

 35 38  0  0  0  0            999 V2000
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  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258743

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(CC(=O)C12C)C1(C)CCC(=O)CC1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H39NO7S/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/h15-16,18-20,24H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)

> <INCHI_KEY>
UBDJSBRKNHQFPD-UHFFFAOYSA-N

> <FORMULA>
C26H39NO7S

> <MOLECULAR_WEIGHT>
509.66

> <EXACT_MASS>
509.244723774

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.07980709310782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.113391168208077

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.305611742627669

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7173449875478148

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2935426569793473

> <JCHEM_POLAR_SURFACE_AREA>
134.67999999999998

> <JCHEM_REFRACTIVITY>
129.41889999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258743
     RDKit          3D
Taurodehydrocholic acid
 74 77  0  0  0  0  0  0  0  0999 V2000
    2.0948   -0.7220   -2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -0.6603   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -1.9008   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -2.1384   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.0772   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -0.1888    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845   -1.0982   -0.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887   -0.2121   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9275   -0.1113    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    0.2683    2.4794 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.9337   -0.8256    2.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    0.5384    3.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.6999    2.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -0.5785   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.5466    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    0.3872    1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546    0.8758    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    0.3829    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -0.9142    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -1.7238    1.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -1.1955    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604   -0.7701    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157   -0.4445    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1656    0.2891   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2944    0.5696    0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437    0.6964   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116    0.4460   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766    0.4219   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.7335    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335    0.2957   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    1.2069   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276    0.6030   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    0.1355   -2.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    0.6356   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    1.8604   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    0.2350   -2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -1.4692   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -0.9722   -2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    0.2133   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -2.8013   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -1.8959    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -2.4020   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -3.0683   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -1.9107   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    0.8668   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2735   -0.3642   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866   -1.0643    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7704    0.6766    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079    2.2553    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -1.5195   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -0.1302    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624   -1.5560    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -0.0959    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    1.2526    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    2.0093    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454    1.1363    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441   -0.6640    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608   -2.2712    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0723   -1.6080   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8239   -1.4021    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1813    0.1169    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0498    1.7672   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3754    0.1131   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260    1.3188   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -0.4875   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668    2.2430   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193    1.6310    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    2.4710    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -0.7514   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    2.2533   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781    1.2525   -2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    1.8735   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    2.7174   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    2.0930   -1.8956 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  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  2  0
 32 34  1  0
 34 35  1  0
 34 14  1  0
 34 17  1  0
 30 18  1  0
 28 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.652  -4.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.652  -3.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.318  -2.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.984  -3.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.651  -2.250   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.651  -0.710   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.317  -3.020   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.017  -2.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.350  -3.020   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       2.684  -2.250   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       4.018  -1.480   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.914  -0.917   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.454  -3.584   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.986  -2.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.146  -0.719   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.653  -0.399   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.423  -1.732   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.392  -2.877   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.868  -4.341   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.838  -5.486   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -11.375  -4.661   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.405  -3.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.929  -2.052   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.960  -0.908   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.484   0.557   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -14.466  -1.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.942  -2.693   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.911  -3.837   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.387  -5.302   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -15.894  -5.622   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.924  -4.478   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -18.430  -4.798   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -16.448  -3.013   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.881  -4.982   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.248  -3.907   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   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   14   19   35                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   17   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   22   29   34                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   27                                                       
CONECT   34   28                                                            
CONECT   35   18                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0258743
HETATM    1  C1  UNL     1       2.095  -0.722  -2.433  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.043  -0.660  -0.940  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.692  -1.901  -0.389  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.104  -2.138  -0.736  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.014  -1.077  -0.237  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.548  -0.189   0.476  1.00  0.00           O  
HETATM    7  N1  UNL     1       6.384  -1.098  -0.581  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.389  -0.212  -0.186  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.928  -0.111   1.165  1.00  0.00           C  
HETATM   10  S1  UNL     1       6.866   0.268   2.479  1.00  0.00           S  
HETATM   11  O2  UNL     1       5.934  -0.826   2.869  1.00  0.00           O  
HETATM   12  O3  UNL     1       7.774   0.538   3.732  1.00  0.00           O  
HETATM   13  O4  UNL     1       6.045   1.700   2.279  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.653  -0.579  -0.346  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.905  -0.547   1.178  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.113   0.387   1.762  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.955   0.876   0.630  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.309   0.383   0.664  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.638  -0.914   1.264  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.830  -1.724   1.552  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.074  -1.195   1.509  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.960  -0.770   0.374  1.00  0.00           C  
HETATM   23  C16 UNL     1      -6.316  -0.444   0.942  1.00  0.00           C  
HETATM   24  C17 UNL     1      -7.166   0.289  -0.032  1.00  0.00           C  
HETATM   25  O6  UNL     1      -8.294   0.570   0.321  1.00  0.00           O  
HETATM   26  C18 UNL     1      -6.744   0.696  -1.380  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.312   0.446  -1.695  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.477   0.422  -0.413  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.743   1.733   0.288  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.033   0.296  -0.674  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.381   1.207  -1.636  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.028   0.603  -1.815  1.00  0.00           C  
HETATM   33  O7  UNL     1      -0.732   0.135  -2.858  1.00  0.00           O  
HETATM   34  C25 UNL     1      -0.135   0.636  -0.643  1.00  0.00           C  
HETATM   35  C26 UNL     1       0.772   1.860  -0.850  1.00  0.00           C  
HETATM   36  H1  UNL     1       1.954   0.235  -2.955  1.00  0.00           H  
HETATM   37  H2  UNL     1       1.430  -1.469  -2.897  1.00  0.00           H  
HETATM   38  H3  UNL     1       3.184  -0.972  -2.673  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.661   0.213  -0.652  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.109  -2.801  -0.751  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.655  -1.896   0.743  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.301  -2.402  -1.792  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.439  -3.068  -0.174  1.00  0.00           H  
HETATM   44  H9  UNL     1       6.706  -1.911  -1.236  1.00  0.00           H  
HETATM   45  H10 UNL     1       7.019   0.867  -0.446  1.00  0.00           H  
HETATM   46  H11 UNL     1       8.273  -0.364  -0.914  1.00  0.00           H  
HETATM   47  H12 UNL     1       8.487  -1.064   1.471  1.00  0.00           H  
HETATM   48  H13 UNL     1       8.770   0.677   1.127  1.00  0.00           H  
HETATM   49  H14 UNL     1       6.408   2.255   1.540  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.131  -1.519  -0.550  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.908  -0.130   1.405  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.862  -1.556   1.616  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.662  -0.096   2.593  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.412   1.253   2.293  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.977   2.009   0.730  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.945   1.136   1.250  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.344  -0.664   2.453  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.261  -2.271   1.689  1.00  0.00           H  
HETATM   59  H24 UNL     1      -5.072  -1.608  -0.336  1.00  0.00           H  
HETATM   60  H25 UNL     1      -6.824  -1.402   1.242  1.00  0.00           H  
HETATM   61  H26 UNL     1      -6.181   0.117   1.888  1.00  0.00           H  
HETATM   62  H27 UNL     1      -7.050   1.767  -1.544  1.00  0.00           H  
HETATM   63  H28 UNL     1      -7.375   0.113  -2.112  1.00  0.00           H  
HETATM   64  H29 UNL     1      -4.926   1.319  -2.277  1.00  0.00           H  
HETATM   65  H30 UNL     1      -5.169  -0.487  -2.286  1.00  0.00           H  
HETATM   66  H31 UNL     1      -5.667   2.243  -0.117  1.00  0.00           H  
HETATM   67  H32 UNL     1      -4.919   1.631   1.367  1.00  0.00           H  
HETATM   68  H33 UNL     1      -3.919   2.471   0.056  1.00  0.00           H  
HETATM   69  H34 UNL     1      -2.873  -0.751  -1.086  1.00  0.00           H  
HETATM   70  H35 UNL     1      -2.271   2.253  -1.274  1.00  0.00           H  
HETATM   71  H36 UNL     1      -2.878   1.252  -2.624  1.00  0.00           H  
HETATM   72  H37 UNL     1       1.629   1.874  -0.175  1.00  0.00           H  
HETATM   73  H38 UNL     1       0.120   2.717  -0.482  1.00  0.00           H  
HETATM   74  H39 UNL     1       0.951   2.093  -1.896  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   14   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    6    7
CONECT    7    8   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   49
CONECT   14   15   34   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   34   55
CONECT   18   19   30   56
CONECT   19   20   20   21
CONECT   21   22   57   58
CONECT   22   23   28   59
CONECT   23   24   60   61
CONECT   24   25   25   26
CONECT   26   27   62   63
CONECT   27   28   64   65
CONECT   28   29   30
CONECT   29   66   67   68
CONECT   30   31   69
CONECT   31   32   70   71
CONECT   32   33   33   34
CONECT   34   35
CONECT   35   72   73   74
END

HMDB0258743
     RDKit          3D
Taurodehydrocholic acid
 74 77  0  0  0  0  0  0  0  0999 V2000
    2.0948   -0.7220   -2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -0.6603   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -1.9008   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -2.1384   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.0772   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -0.1888    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845   -1.0982   -0.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887   -0.2121   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9275   -0.1113    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    0.2683    2.4794 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.9337   -0.8256    2.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    0.5384    3.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.6999    2.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -0.5785   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.5466    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    0.3872    1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546    0.8758    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    0.3829    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -0.9142    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -1.7238    1.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -1.1955    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604   -0.7701    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157   -0.4445    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1656    0.2891   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2944    0.5696    0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437    0.6964   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116    0.4460   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766    0.4219   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.7335    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335    0.2957   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    1.2069   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276    0.6030   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    0.1355   -2.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    0.6356   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    1.8604   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    0.2350   -2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -1.4692   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -0.9722   -2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    0.2133   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -2.8013   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -1.8959    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -2.4020   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -3.0683   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -1.9107   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    0.8668   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2735   -0.3642   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866   -1.0643    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7704    0.6766    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079    2.2553    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -1.5195   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -0.1302    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624   -1.5560    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -0.0959    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    1.2526    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    2.0093    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454    1.1363    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441   -0.6640    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608   -2.2712    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0723   -1.6080   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8239   -1.4021    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1813    0.1169    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0498    1.7672   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3754    0.1131   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260    1.3188   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -0.4875   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668    2.2430   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193    1.6310    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    2.4710    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -0.7514   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    2.2533   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781    1.2525   -2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    1.8735   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    2.7174   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    2.0930   -1.8956 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  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  2  0
 32 34  1  0
 34 35  1  0
 34 14  1  0
 34 17  1  0
 30 18  1  0
 28 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-N-(2-sulfoethyl)pentanimidate	Generator
4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-N-(2-sulphoethyl)pentanimidate	Generator
4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-N-(2-sulphoethyl)pentanimidic acid	Generator
Taurodehydrocholate	Generator

Chemical Formula

C₂₆H₃₉NO₇S

Average Molecular Weight

509.66

Monoisotopic Molecular Weight

509.244723774

IUPAC Name

2-(4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)ethane-1-sulfonic acid

Traditional Name

2-(4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(CC(=O)C12C)C1(C)CCC(=O)CC1CC3=O

InChI Identifier

InChI=1S/C26H39NO7S/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/h15-16,18-20,24H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)

InChI Key

UBDJSBRKNHQFPD-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
3-oxosteroid
12-oxosteroid
Oxosteroid
7-oxosteroid
Fatty amide
N-acyl-amine
Fatty acyl
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxamide group
Ketone
Cyclic ketone
Secondary carboxylic acid amide
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.93	ALOGPS
logP	1.11	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-0.72	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	129.42 m³·mol⁻¹	ChemAxon
Polarizability	55.08 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	250.439	30932474
DeepCCS	[M+Na]+	225.896	30932474
AllCCS	[M+H]+	217.5	32859911
AllCCS	[M+H-H2O]+	216.0	32859911
AllCCS	[M+NH4]+	218.8	32859911
AllCCS	[M+Na]+	219.2	32859911
AllCCS	[M-H]-	213.3	32859911
AllCCS	[M+Na-2H]-	215.5	32859911
AllCCS	[M+HCOO]-	218.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Taurodehydrocholic acid	CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(CC(=O)C12C)C1(C)CCC(=O)CC1CC3=O	4316.4	Standard polar	33892256
Taurodehydrocholic acid	CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(CC(=O)C12C)C1(C)CCC(=O)CC1CC3=O	3642.9	Standard non polar	33892256
Taurodehydrocholic acid	CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(CC(=O)C12C)C1(C)CCC(=O)CC1CC3=O	4496.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Taurodehydrocholic acid,1TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4566.0	Semi standard non polar	33892256
Taurodehydrocholic acid,1TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4252.8	Standard non polar	33892256
Taurodehydrocholic acid,1TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4928.5	Standard polar	33892256
Taurodehydrocholic acid,1TMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4477.8	Semi standard non polar	33892256
Taurodehydrocholic acid,1TMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4193.4	Standard non polar	33892256
Taurodehydrocholic acid,1TMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	5182.6	Standard polar	33892256
Taurodehydrocholic acid,1TMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4360.1	Semi standard non polar	33892256
Taurodehydrocholic acid,1TMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4146.3	Standard non polar	33892256
Taurodehydrocholic acid,1TMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	5136.6	Standard polar	33892256
Taurodehydrocholic acid,1TMS,isomer #4	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4504.0	Semi standard non polar	33892256
Taurodehydrocholic acid,1TMS,isomer #4	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4185.4	Standard non polar	33892256
Taurodehydrocholic acid,1TMS,isomer #4	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	5127.8	Standard polar	33892256
Taurodehydrocholic acid,1TMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4500.4	Semi standard non polar	33892256
Taurodehydrocholic acid,1TMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4186.9	Standard non polar	33892256
Taurodehydrocholic acid,1TMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	5136.1	Standard polar	33892256
Taurodehydrocholic acid,1TMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4461.3	Semi standard non polar	33892256
Taurodehydrocholic acid,1TMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4164.0	Standard non polar	33892256
Taurodehydrocholic acid,1TMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	5107.1	Standard polar	33892256
Taurodehydrocholic acid,1TMS,isomer #7	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4457.6	Semi standard non polar	33892256
Taurodehydrocholic acid,1TMS,isomer #7	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4313.4	Standard non polar	33892256
Taurodehydrocholic acid,1TMS,isomer #7	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	5018.7	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4544.0	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4366.9	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4946.8	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4419.0	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4410.5	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	5027.8	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #11	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4240.4	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #11	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4247.8	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #11	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	5092.8	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #12	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4299.7	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #12	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4265.7	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #12	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	5122.9	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #13	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4298.1	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #13	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4255.8	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #13	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	5114.3	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #14	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4272.3	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #14	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4396.2	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #14	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	5014.9	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #15	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4408.8	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #15	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4283.7	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #15	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	5094.7	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #16	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4456.4	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #16	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4407.7	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #16	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	5006.6	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #17	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4415.5	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #17	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4275.1	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #17	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	5098.2	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #18	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4448.1	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #18	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4423.9	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #18	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	5013.9	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #19	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4378.3	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #19	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4404.7	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #19	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4990.1	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4467.5	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4329.4	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4908.7	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4526.1	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4357.6	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4930.3	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #4	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4530.6	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #4	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4356.0	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #4	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4923.6	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4370.7	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4322.5	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4928.8	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #6	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4483.8	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #6	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4475.7	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #6	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4852.5	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #7	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C21C	4432.3	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #7	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C21C	4284.8	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #7	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C21C	5144.4	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #8	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C21C	4452.4	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #8	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C21C	4279.2	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #8	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C21C	5137.7	Standard polar	33892256
Taurodehydrocholic acid,2TMS,isomer #9	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4288.8	Semi standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #9	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4257.1	Standard non polar	33892256
Taurodehydrocholic acid,2TMS,isomer #9	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	5138.1	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C21C	4430.0	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C21C	4459.1	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C21C	4913.9	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4428.6	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4561.6	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4824.7	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #11	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4252.9	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #11	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4422.8	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #11	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4902.2	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #12	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4420.2	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #12	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4557.4	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #12	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4818.9	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #13	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4238.5	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #13	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4531.0	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #13	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4826.0	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #14	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4190.9	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #14	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4340.1	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #14	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C21C	5097.7	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #15	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C21C	4334.1	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #15	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C21C	4499.0	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #15	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C21C	4984.4	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #16	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4198.4	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #16	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4336.5	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #16	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	5090.6	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #17	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C21C	4351.5	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #17	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C21C	4482.1	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #17	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C21C	4979.1	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #18	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4191.0	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #18	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4470.6	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #18	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4982.9	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #19	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4137.0	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #19	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4329.6	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #19	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	5066.5	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C21C	4455.8	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C21C	4458.4	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C21C	4908.9	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #20	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4132.6	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #20	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4344.8	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #20	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	5062.2	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #21	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4126.0	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #21	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4467.9	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #21	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4960.0	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #22	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4195.3	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #22	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4483.0	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #22	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4987.9	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #23	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4191.2	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #23	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4473.0	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #23	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4979.3	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #24	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4280.0	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #24	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4499.9	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #24	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4962.9	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #25	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4277.2	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #25	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4495.1	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #25	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4966.3	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4280.4	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4427.8	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4908.6	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4420.8	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4573.3	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4818.8	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4343.0	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4427.3	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4893.5	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4337.4	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4437.5	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4890.5	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #7	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4178.4	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #7	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4398.4	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #7	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4884.4	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #8	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4335.1	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #8	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4534.7	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #8	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4808.6	Standard polar	33892256
Taurodehydrocholic acid,3TMS,isomer #9	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4258.8	Semi standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #9	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4426.3	Standard non polar	33892256
Taurodehydrocholic acid,3TMS,isomer #9	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4910.2	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4184.5	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4499.8	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4869.7	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4100.8	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4589.6	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4765.8	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #11	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4172.8	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #11	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4613.4	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #11	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4787.4	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #12	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4163.1	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #12	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4608.4	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #12	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4780.5	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #13	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4119.4	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #13	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4539.1	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #13	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4931.1	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #14	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4126.4	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #14	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4531.4	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #14	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4925.0	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #15	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4078.2	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #15	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4533.7	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #15	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4919.6	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #16	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4076.8	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #16	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4544.9	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #16	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4915.3	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #2	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C21C	4322.9	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #2	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C21C	4646.9	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #2	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C21C	4764.9	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4188.8	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4505.5	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4864.6	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C21C	4341.2	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C21C	4644.7	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C21C	4762.1	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #5	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4188.8	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #5	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4617.0	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #5	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4771.8	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4109.0	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4467.3	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4856.5	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #7	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4238.9	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #7	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4607.9	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #7	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3CC(=O)C12C	4767.2	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #8	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4097.9	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #8	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4483.9	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #8	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4852.7	Standard polar	33892256
Taurodehydrocholic acid,4TMS,isomer #9	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4238.0	Semi standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #9	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4620.2	Standard non polar	33892256
Taurodehydrocholic acid,4TMS,isomer #9	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(=O)C12C	4765.3	Standard polar	33892256
Taurodehydrocholic acid,5TMS,isomer #1	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4148.0	Semi standard non polar	33892256
Taurodehydrocholic acid,5TMS,isomer #1	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4668.1	Standard non polar	33892256
Taurodehydrocholic acid,5TMS,isomer #1	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4737.0	Standard polar	33892256
Taurodehydrocholic acid,5TMS,isomer #2	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4152.4	Semi standard non polar	33892256
Taurodehydrocholic acid,5TMS,isomer #2	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4670.6	Standard non polar	33892256
Taurodehydrocholic acid,5TMS,isomer #2	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C21C	4732.5	Standard polar	33892256
Taurodehydrocholic acid,5TMS,isomer #3	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4090.3	Semi standard non polar	33892256
Taurodehydrocholic acid,5TMS,isomer #3	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4630.6	Standard non polar	33892256
Taurodehydrocholic acid,5TMS,isomer #3	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4741.6	Standard polar	33892256
Taurodehydrocholic acid,5TMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4087.0	Semi standard non polar	33892256
Taurodehydrocholic acid,5TMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4646.3	Standard non polar	33892256
Taurodehydrocholic acid,5TMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C)C12C	4738.5	Standard polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4776.1	Semi standard non polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4544.3	Standard non polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4981.6	Standard polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4743.2	Semi standard non polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4457.7	Standard non polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	5245.3	Standard polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4600.2	Semi standard non polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4394.9	Standard non polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5214.5	Standard polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #4	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	4738.8	Semi standard non polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #4	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	4442.8	Standard non polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #4	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	5198.4	Standard polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	4734.5	Semi standard non polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	4451.4	Standard non polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	5205.8	Standard polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4709.5	Semi standard non polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4404.8	Standard non polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	5182.0	Standard polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #7	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4727.2	Semi standard non polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #7	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4567.2	Standard non polar	33892256
Taurodehydrocholic acid,1TBDMS,isomer #7	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	5097.1	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4985.9	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4910.9	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	5013.6	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4915.4	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4908.1	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	5107.4	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #11	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4687.4	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #11	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4712.4	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #11	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5200.5	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #12	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4758.0	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #12	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4751.8	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #12	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5226.5	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #13	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4757.9	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #13	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4743.2	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #13	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5218.7	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #14	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4767.1	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #14	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4858.0	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #14	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5118.9	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #15	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	4845.5	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #15	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	4761.7	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #15	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	5198.4	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #16	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	4911.4	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #16	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	4891.7	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #16	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	5104.8	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #17	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	4858.1	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #17	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	4760.0	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #17	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	5200.9	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #18	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	4908.5	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #18	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	4912.7	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #18	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	5111.0	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #19	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4854.7	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #19	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4867.8	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #19	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	5094.3	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4883.3	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4853.0	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	5000.1	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	4965.4	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	4894.5	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	5015.5	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #4	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	4960.8	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #4	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	4883.8	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #4	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	5010.0	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4787.5	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4851.5	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5023.0	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #6	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4937.3	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #6	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	5017.1	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #6	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C	4931.3	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #7	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C21C	4913.8	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #7	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C21C	4796.0	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #7	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C21C	5221.7	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #8	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C21C	4936.6	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #8	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C21C	4786.9	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #8	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C21C	5216.7	Standard polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #9	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	4754.1	Semi standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #9	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	4754.4	Standard non polar	33892256
Taurodehydrocholic acid,2TBDMS,isomer #9	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	5224.9	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C21C	5079.0	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C21C	5211.6	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #1	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C21C	4985.6	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	5087.4	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	5316.0	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #10	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	4908.6	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #11	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4888.2	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #11	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5158.3	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #11	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5000.4	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #12	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	5083.9	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #12	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	5307.6	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #12	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	4905.4	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #13	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4942.8	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #13	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5279.1	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #13	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4922.3	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #14	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	4880.7	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #14	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	5023.5	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #14	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	5190.8	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #15	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C21C	5020.2	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #15	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C21C	5203.1	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #15	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C21C	5062.4	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #16	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	4893.0	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #16	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	5027.9	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #16	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	5185.8	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #17	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C21C	5042.2	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #17	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C21C	5190.1	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #17	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C21C	5060.1	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #18	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	4917.6	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #18	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	5152.2	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #18	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	5073.0	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #19	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4810.9	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #19	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4977.2	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #19	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5178.7	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C21C	5094.6	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C21C	5205.1	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #2	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C21C	4983.8	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #20	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4799.6	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #20	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4996.0	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #20	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5175.4	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #21	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4827.1	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #21	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5115.7	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #21	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5067.4	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #22	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4891.7	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #22	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5149.3	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #22	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5089.1	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #23	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4885.2	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #23	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5143.6	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #23	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5082.9	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #24	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	4922.0	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #24	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	5173.9	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #24	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	5062.4	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #25	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	4925.8	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #25	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	5169.5	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #25	CC(CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	5063.5	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	4917.1	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	5179.6	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #3	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C21C	4997.3	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	5107.9	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	5343.1	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #4	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CCC4(C)C3CC(=O)C21C	4894.0	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	4977.3	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	5159.9	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #5	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(=O)C12C	4981.1	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	4969.9	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	5168.8	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #6	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(=O)C12C	4980.2	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #7	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4813.3	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #7	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5126.9	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #7	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4986.6	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #8	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	5000.1	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #8	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	5285.8	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #8	CC(CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CCC4(C)C3CC(=O)C12C	4896.8	Standard polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #9	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	4896.6	Semi standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #9	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5162.6	Standard non polar	33892256
Taurodehydrocholic acid,3TBDMS,isomer #9	CC(CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C=C(O[Si](C)(C)C(C)(C)C)C12C	5006.5	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13825716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12443257

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Taurodehydrocholic acid (HMDB0258743)

MOL for HMDB0258743 (Taurodehydrocholic acid)

3D MOL for HMDB0258743 (Taurodehydrocholic acid)

3D SDF for HMDB0258743 (Taurodehydrocholic acid)

3D-SDF for HMDB0258743 (Taurodehydrocholic acid)

PDB for HMDB0258743 (Taurodehydrocholic acid)

3D PDB for HMDB0258743 (Taurodehydrocholic acid)

SMILES for HMDB0258743 (Taurodehydrocholic acid)

INCHI for HMDB0258743 (Taurodehydrocholic acid)

Structure for HMDB0258743 (Taurodehydrocholic acid)

3D Structure for HMDB0258743 (Taurodehydrocholic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized