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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-01-30 15:32:06 UTC

Update Date

2022-03-07 02:51:12 UTC

HMDB ID

HMDB0011637

Secondary Accession Numbers

HMDB11637

Metabolite Identification

Common Name

Taurohyocholate

Description

Taurohyocholate is a bile acid. It is a product of the metabolism of Taurochenodeoxycholate which is catalyzed by the enzyme CYP3A4. Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, depending only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g. membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues (PMID: 11316487 , 16037564 , 12576301 , 11907135 ).

Structure

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


  Mrv0541 02241201482D          

 36 39  0  0  1  0            999 V2000
   11.2191   -7.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7803   -8.3410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5845   -8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8276   -7.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6319   -7.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8750   -6.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1932   -7.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9501   -8.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5112   -9.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2682   -9.9715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0565  -10.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4798   -9.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0251  -10.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5372   -9.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0321   -9.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5573  -10.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689  -10.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7565   -9.3961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0359   -8.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3277   -9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402  -10.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608  -10.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732  -11.4691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3650  -11.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6444  -11.4907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6320  -10.6658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9114  -10.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032  -10.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156  -11.5122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9362  -11.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075  -11.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6196   -9.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774  -12.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7938  -11.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8887   -8.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6369  -12.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  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
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  6  0  0  0
 24 25  1  0  0  0  0
 24 33  1  6  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 25 36  1  1  0  0  0
M  END

HMDB0011637
     RDKit          3D
Taurohyocholate
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.0682    1.6185   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.4510    0.5333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8454   -0.7924   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -0.8659   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284   -2.0641   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -2.5761   -1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066   -2.4594   -0.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5054   -2.8620   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259   -2.0630    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5811   -0.3898    0.1831 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.3445    0.4408    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3974   -0.2302   -1.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    0.2870    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    0.4834    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    1.5773    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049    1.8061    1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.7045    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    0.7487    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.1434   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -0.8714   -1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -0.5828   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    0.6344   -0.1067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0659    1.8899   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -0.4003   -1.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3421   -0.7968   -2.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400   -1.6697   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109   -1.8836   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013   -0.8431    0.9806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4588   -1.0884    2.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190    0.5276    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    0.7028   -0.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4067    2.0712   -0.6172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3968    2.9420   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    2.1078    0.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6428    2.5914    1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    1.4279   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    2.5797    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    1.7841    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.2888    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.6643   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -1.7214    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177   -0.9283    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.0588   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   -3.4890   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1214   -2.7806   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6931   -3.9274   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -2.0919    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156   -2.5384    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6334    1.2591    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -0.4773    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    2.5368    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    1.2595    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    2.8069    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.6766    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -0.2544    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    0.1688    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    0.9226   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.0318   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -1.8597   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.4824   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -1.4546   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.1887   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.7629   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    2.7249   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146   -0.7812   -2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -1.7942   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -0.0732   -3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -1.7512    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -2.5578   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842   -1.7099   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9731   -2.9166    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2606   -0.9897    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -0.2400    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9223    1.0407    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666    1.1145    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073    0.8381   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759    2.4455   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    3.4633    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    2.8728   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    2.0054    2.2905 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
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  2 14  1  0
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 21 22  1  0
 22 23  1  6
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 31 24  1  0
 22 17  1  0
 34 18  1  0
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  2 39  1  1
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  4 43  1  0
  7 44  1  0
  8 45  1  0
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  9 47  1  0
  9 48  1  0
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 28 72  1  1
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  6
 32 77  1  6
 33 78  1  0
 34 79  1  6
 35 80  1  0
M  END


  Mrv0541 02241201482D          

 36 39  0  0  1  0            999 V2000
   11.2191   -7.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7803   -8.3410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5845   -8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8276   -7.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6319   -7.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8750   -6.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1932   -7.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9501   -8.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5112   -9.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2682   -9.9715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0565  -10.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4798   -9.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0251  -10.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5372   -9.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0321   -9.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5573  -10.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689  -10.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7565   -9.3961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0359   -8.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3277   -9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402  -10.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608  -10.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732  -11.4691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3650  -11.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6444  -11.4907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6320  -10.6658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9114  -10.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032  -10.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156  -11.5122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9362  -11.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075  -11.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6196   -9.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774  -12.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7938  -11.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8887   -8.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6369  -12.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  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
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  6  0  0  0
 24 25  1  0  0  0  0
 24 33  1  6  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 25 36  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0011637

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)[C@@H]2O)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17?,18?,19?,20+,22?,23-,24+,25-,26-/m1/s1

> <INCHI_KEY>
XSOLDPYUICCHJX-RBPXSRGGSA-N

> <FORMULA>
C26H45NO7S

> <MOLECULAR_WEIGHT>
515.703

> <EXACT_MASS>
515.291673489

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.51338439927452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(2R,5R,7R,8R,9S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
-0.09840756874478669

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.617307845991789

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9794259417027797

> <JCHEM_PKA_STRONGEST_BASIC>
0.08370894620333902

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
131.96349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-4-[(2R,5R,7R,8R,9S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011637
     RDKit          3D
Taurohyocholate
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.0682    1.6185   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.4510    0.5333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8454   -0.7924   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -0.8659   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284   -2.0641   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -2.5761   -1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066   -2.4594   -0.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5054   -2.8620   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259   -2.0630    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5811   -0.3898    0.1831 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.3445    0.4408    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3974   -0.2302   -1.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    0.2870    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    0.4834    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    1.5773    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049    1.8061    1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.7045    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    0.7487    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.1434   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -0.8714   -1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -0.5828   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    0.6344   -0.1067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0659    1.8899   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -0.4003   -1.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3421   -0.7968   -2.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400   -1.6697   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109   -1.8836   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013   -0.8431    0.9806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4588   -1.0884    2.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190    0.5276    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    0.7028   -0.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4067    2.0712   -0.6172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3968    2.9420   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    2.1078    0.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6428    2.5914    1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    1.4279   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    2.5797    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    1.7841    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.2888    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.6643   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -1.7214    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177   -0.9283    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.0588   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   -3.4890   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1214   -2.7806   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6931   -3.9274   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -2.0919    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156   -2.5384    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6334    1.2591    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -0.4773    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    2.5368    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    1.2595    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    2.8069    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.6766    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -0.2544    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    0.1688    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    0.9226   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.0318   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -1.8597   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.4824   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -1.4546   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.1887   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.7629   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    2.7249   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146   -0.7812   -2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -1.7942   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -0.0732   -3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -1.7512    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -2.5578   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842   -1.7099   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9731   -2.9166    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2606   -0.9897    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -0.2400    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9223    1.0407    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666    1.1145    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073    0.8381   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759    2.4455   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    3.4633    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    2.8728   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    2.0054    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 19 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 14  1  0
 31 24  1  0
 22 17  1  0
 34 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  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
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  1
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  6
 32 77  1  6
 33 78  1  0
 34 79  1  6
 35 80  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      20.942 -14.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.990 -15.570   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.491 -15.227   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.945 -13.755   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.446 -13.413   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      25.900 -11.941   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      26.494 -14.541   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      26.040 -16.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.088 -17.142   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      26.634 -18.613   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0      28.105 -19.067   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      25.162 -18.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.180 -20.085   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      21.536 -17.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.460 -18.274   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.574 -19.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.102 -19.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.079 -17.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.734 -16.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.412 -17.580   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.435 -19.120   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.780 -19.869   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.803 -21.409   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.481 -22.199   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.136 -21.449   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.113 -19.909   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.768 -19.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.446 -19.949   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.469 -21.489   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.814 -22.239   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.147 -22.279   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.090 -18.370   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.504 -23.739   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      20.148 -22.159   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.326 -16.019   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      16.122 -23.108   0.000  0.00  0.00           H+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   22                                                  
CONECT   18   14   17   19   35                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   30   36                                             
CONECT   26   21   25   27   32                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   25   29                                                       
CONECT   31   29                                                            
CONECT   32   26                                                            
CONECT   33   24                                                            
CONECT   34   23                                                            
CONECT   35   18                                                            
CONECT   36   25                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0011637
HETATM    1  C1  UNL     1       3.068   1.619  -0.083  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.396   0.451   0.533  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.845  -0.792  -0.247  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.348  -0.866  -0.102  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.928  -2.064  -0.834  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.043  -2.576  -1.619  1.00  0.00           O  
HETATM    7  N1  UNL     1       6.207  -2.459  -0.617  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.505  -2.862  -0.397  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.326  -2.063   0.604  1.00  0.00           C  
HETATM   10  S1  UNL     1       8.581  -0.390   0.183  1.00  0.00           S  
HETATM   11  O2  UNL     1       7.345   0.441   0.138  1.00  0.00           O  
HETATM   12  O3  UNL     1       9.397  -0.230  -1.072  1.00  0.00           O  
HETATM   13  O4  UNL     1       9.531   0.287   1.431  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.000   0.483   0.879  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.708   1.577   1.874  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.805   1.806   1.823  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.243   0.705   0.914  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.591   0.749   0.379  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.758   0.143  -0.995  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.732  -0.871  -1.332  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.349  -0.583  -0.934  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.093   0.634  -0.107  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.066   1.890  -0.879  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.175  -0.400  -1.078  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.342  -0.797  -2.559  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.340  -1.670  -0.302  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.811  -1.884  -0.014  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.201  -0.843   0.981  1.00  0.00           C  
HETATM   29  O5  UNL     1      -5.459  -1.088   2.148  1.00  0.00           O  
HETATM   30  C23 UNL     1      -5.919   0.528   0.510  1.00  0.00           C  
HETATM   31  C24 UNL     1      -5.094   0.703  -0.702  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.407   2.071  -0.617  1.00  0.00           C  
HETATM   33  O6  UNL     1      -5.397   2.942  -0.142  1.00  0.00           O  
HETATM   34  C26 UNL     1      -3.248   2.108   0.310  1.00  0.00           C  
HETATM   35  O7  UNL     1      -3.643   2.591   1.548  1.00  0.00           O  
HETATM   36  H1  UNL     1       3.289   1.428  -1.176  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.578   2.580   0.016  1.00  0.00           H  
HETATM   38  H3  UNL     1       4.112   1.784   0.331  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.941   0.289   1.525  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.638  -0.664  -1.327  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.430  -1.721   0.186  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.718  -0.928   0.923  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.810   0.059  -0.561  1.00  0.00           H  
HETATM   44  H9  UNL     1       6.052  -3.489  -1.496  1.00  0.00           H  
HETATM   45  H10 UNL     1       8.121  -2.781  -1.361  1.00  0.00           H  
HETATM   46  H11 UNL     1       7.693  -3.927  -0.098  1.00  0.00           H  
HETATM   47  H12 UNL     1       7.819  -2.092   1.607  1.00  0.00           H  
HETATM   48  H13 UNL     1       9.316  -2.538   0.737  1.00  0.00           H  
HETATM   49  H14 UNL     1       9.633   1.259   1.234  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.775  -0.477   1.443  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.177   2.537   1.629  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.060   1.259   2.854  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.064   2.807   1.487  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.151   1.677   2.874  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.103  -0.254   1.504  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.263   0.169   1.087  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.740   0.923  -1.814  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.783  -1.032  -2.451  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.102  -1.860  -0.923  1.00  0.00           H  
HETATM   60  H25 UNL     1       0.309  -0.482  -1.847  1.00  0.00           H  
HETATM   61  H26 UNL     1       0.052  -1.455  -0.358  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.745   2.189  -1.538  1.00  0.00           H  
HETATM   63  H28 UNL     1       0.949   1.763  -1.537  1.00  0.00           H  
HETATM   64  H29 UNL     1       0.190   2.725  -0.141  1.00  0.00           H  
HETATM   65  H30 UNL     1      -5.415  -0.781  -2.816  1.00  0.00           H  
HETATM   66  H31 UNL     1      -3.897  -1.794  -2.681  1.00  0.00           H  
HETATM   67  H32 UNL     1      -3.758  -0.073  -3.187  1.00  0.00           H  
HETATM   68  H33 UNL     1      -3.726  -1.751   0.599  1.00  0.00           H  
HETATM   69  H34 UNL     1      -4.037  -2.558  -0.933  1.00  0.00           H  
HETATM   70  H35 UNL     1      -6.384  -1.710  -0.935  1.00  0.00           H  
HETATM   71  H36 UNL     1      -5.973  -2.917   0.356  1.00  0.00           H  
HETATM   72  H37 UNL     1      -7.261  -0.990   1.285  1.00  0.00           H  
HETATM   73  H38 UNL     1      -5.519  -0.240   2.669  1.00  0.00           H  
HETATM   74  H39 UNL     1      -6.922   1.041   0.376  1.00  0.00           H  
HETATM   75  H40 UNL     1      -5.467   1.115   1.358  1.00  0.00           H  
HETATM   76  H41 UNL     1      -5.807   0.838  -1.571  1.00  0.00           H  
HETATM   77  H42 UNL     1      -4.176   2.445  -1.655  1.00  0.00           H  
HETATM   78  H43 UNL     1      -5.089   3.463   0.633  1.00  0.00           H  
HETATM   79  H44 UNL     1      -2.521   2.873  -0.090  1.00  0.00           H  
HETATM   80  H45 UNL     1      -3.447   2.005   2.290  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   22   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   22   55
CONECT   18   19   34   56
CONECT   19   20   24   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23
CONECT   23   62   63   64
CONECT   24   25   26   31
CONECT   25   65   66   67
CONECT   26   27   68   69
CONECT   27   28   70   71
CONECT   28   29   30   72
CONECT   29   73
CONECT   30   31   74   75
CONECT   31   32   76
CONECT   32   33   34   77
CONECT   33   78
CONECT   34   35   79
CONECT   35   80
END

HMDB0011637
     RDKit          3D
Taurohyocholate
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.0682    1.6185   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.4510    0.5333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8454   -0.7924   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -0.8659   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284   -2.0641   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -2.5761   -1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066   -2.4594   -0.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5054   -2.8620   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259   -2.0630    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5811   -0.3898    0.1831 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.3445    0.4408    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3974   -0.2302   -1.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    0.2870    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    0.4834    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    1.5773    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049    1.8061    1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.7045    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    0.7487    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.1434   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -0.8714   -1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -0.5828   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    0.6344   -0.1067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0659    1.8899   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -0.4003   -1.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3421   -0.7968   -2.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400   -1.6697   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109   -1.8836   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013   -0.8431    0.9806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4588   -1.0884    2.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190    0.5276    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    0.7028   -0.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4067    2.0712   -0.6172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3968    2.9420   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    2.1078    0.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6428    2.5914    1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    1.4279   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    2.5797    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    1.7841    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.2888    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.6643   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -1.7214    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177   -0.9283    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.0588   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   -3.4890   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1214   -2.7806   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6931   -3.9274   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191   -2.0919    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156   -2.5384    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6334    1.2591    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -0.4773    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    2.5368    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    1.2595    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    2.8069    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.6766    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -0.2544    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    0.1688    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    0.9226   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.0318   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -1.8597   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.4824   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -1.4546   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.1887   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.7629   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    2.7249   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146   -0.7812   -2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -1.7942   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -0.0732   -3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -1.7512    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -2.5578   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3842   -1.7099   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9731   -2.9166    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2606   -0.9897    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -0.2400    2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9223    1.0407    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666    1.1145    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073    0.8381   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759    2.4455   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    3.4633    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    2.8728   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    2.0054    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 19 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 14  1  0
 31 24  1  0
 22 17  1  0
 34 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  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
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  1
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  6
 32 77  1  6
 33 78  1  0
 34 79  1  6
 35 80  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Taurohyocholic acid	Generator
2-[[(3a,5b,6a,7a)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino]-ethanesulfonic acid	HMDB
(4R)-N-(2-Sulfoethyl)-4-[(2R,5R,7R,8R,9S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanimidate	Generator
(4R)-N-(2-Sulphoethyl)-4-[(2R,5R,7R,8R,9S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanimidate	Generator
(4R)-N-(2-Sulphoethyl)-4-[(2R,5R,7R,8R,9S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanimidic acid	Generator

Chemical Formula

C₂₆H₄₅NO₇S

Average Molecular Weight

515.703

Monoisotopic Molecular Weight

515.291673489

IUPAC Name

2-[(4R)-4-[(2R,5R,7R,8R,9S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

Traditional Name

2-[(4R)-4-[(2R,5R,7R,8R,9S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid

CAS Registry Number

117997-17-8

SMILES

[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)[C@@H]2O)[C@H](C)CCC(=O)NCCS(O)(=O)=O

InChI Identifier

InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17?,18?,19?,20+,22?,23-,24+,25-,26-/m1/s1

InChI Key

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Nervous system disorder

Central nervous system disorder

Psychiatric disorder

Depression (PMID: 35445772)

Alzheimer's Disease (PMID: 30337151)

Cancer

Colorectal cancer (PMID: 21724466)

Digestive system disorder

Gastrointestinal disorder

Chronic diarrhea (PMID: 19900947)

Disposition

Biological location

Cytoplasm (HMDB: HMDB0011637)
Cell membrane (HMDB: HMDB0011637)

Biofluid or Excreta

Urine (HMDB: HMDB0011637)

Tissue substructure

Hepatic tissue (HMDB: HMDB0011637)

Excreta

Biofluid or Excreta

Urine (PMID: 22624806)
Feces (PMID: 31643938)

Cellular substructure

Extracellular (HMDB: HMDB0011637)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31643938)
Bile (PMID: 31643938)

Organ

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011637)

Source

Endogenous

Endogenous (HMDB: HMDB0011637)

Animal

Animal (HMDB: HMDB0011637)

Exogenous

Food

Food (HMDB: HMDB0011637)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0011637)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0011637)

Cellular process

Cell signaling (HMDB: HMDB0011637)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0011637)

Role

Physical Properties

State

Solid

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
Water Solubility	0.075 g/L	ALOGPS
logP	1.18	ALOGPS
logP	-0.098	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-0.98	ChemAxon
pKa (Strongest Basic)	0.084	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.96 m³·mol⁻¹	ChemAxon
Polarizability	57.51 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
DarkChem	[M+H]+	213.025	31661259
DarkChem	[M-H]-	207.387	31661259
DeepCCS	[M-2H]-	261.039	30932474
DeepCCS	[M+Na]+	235.473	30932474
AllCCS	[M+H]+	221.6	32859911
AllCCS	[M+H-H2O]+	220.2	32859911
AllCCS	[M+NH4]+	222.8	32859911
AllCCS	[M+Na]+	223.1	32859911
AllCCS	[M-H]-	213.3	32859911
AllCCS	[M+Na-2H]-	215.8	32859911
AllCCS	[M+HCOO]-	218.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Taurohyocholate	[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)[C@@H]2O)[C@H](C)CCC(=O)NCCS(O)(=O)=O	4921.7	Standard polar	33892256
Taurohyocholate	[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)[C@@H]2O)[C@H](C)CCC(=O)NCCS(O)(=O)=O	3997.6	Standard non polar	33892256
Taurohyocholate	[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)[C@@H]2O)[C@H](C)CCC(=O)NCCS(O)(=O)=O	4600.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Taurohyocholate,1TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O)[C@H]3O	4383.3	Semi standard non polar	33892256
Taurohyocholate,1TMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C	4259.0	Semi standard non polar	33892256
Taurohyocholate,1TMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O	4280.2	Semi standard non polar	33892256
Taurohyocholate,1TMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@H]3O	4456.2	Semi standard non polar	33892256
Taurohyocholate,1TMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@H]3O	4363.4	Semi standard non polar	33892256
Taurohyocholate,2TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O	4235.0	Semi standard non polar	33892256
Taurohyocholate,2TMS,isomer #10	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@H]3O	4436.6	Semi standard non polar	33892256
Taurohyocholate,2TMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C	4227.2	Semi standard non polar	33892256
Taurohyocholate,2TMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O)[C@H]3O	4419.2	Semi standard non polar	33892256
Taurohyocholate,2TMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O)[C@H]3O	4342.1	Semi standard non polar	33892256
Taurohyocholate,2TMS,isomer #5	C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4177.9	Semi standard non polar	33892256
Taurohyocholate,2TMS,isomer #6	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C	4306.6	Semi standard non polar	33892256
Taurohyocholate,2TMS,isomer #7	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C	4220.2	Semi standard non polar	33892256
Taurohyocholate,2TMS,isomer #8	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O	4323.6	Semi standard non polar	33892256
Taurohyocholate,2TMS,isomer #9	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O	4216.1	Semi standard non polar	33892256
Taurohyocholate,3TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4160.8	Semi standard non polar	33892256
Taurohyocholate,3TMS,isomer #10	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O	4257.1	Semi standard non polar	33892256
Taurohyocholate,3TMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O	4291.2	Semi standard non polar	33892256
Taurohyocholate,3TMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O	4164.7	Semi standard non polar	33892256
Taurohyocholate,3TMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C	4281.8	Semi standard non polar	33892256
Taurohyocholate,3TMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C	4177.0	Semi standard non polar	33892256
Taurohyocholate,3TMS,isomer #6	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O)[C@H]3O	4368.5	Semi standard non polar	33892256
Taurohyocholate,3TMS,isomer #7	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4223.3	Semi standard non polar	33892256
Taurohyocholate,3TMS,isomer #8	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4090.8	Semi standard non polar	33892256
Taurohyocholate,3TMS,isomer #9	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C	4256.7	Semi standard non polar	33892256
Taurohyocholate,4TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4202.1	Semi standard non polar	33892256
Taurohyocholate,4TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4671.0	Standard non polar	33892256
Taurohyocholate,4TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4764.5	Standard polar	33892256
Taurohyocholate,4TMS,isomer #2	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4092.4	Semi standard non polar	33892256
Taurohyocholate,4TMS,isomer #2	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4705.4	Standard non polar	33892256
Taurohyocholate,4TMS,isomer #2	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4805.9	Standard polar	33892256
Taurohyocholate,4TMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O	4227.6	Semi standard non polar	33892256
Taurohyocholate,4TMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O	4787.3	Standard non polar	33892256
Taurohyocholate,4TMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O	4891.8	Standard polar	33892256
Taurohyocholate,4TMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C	4233.0	Semi standard non polar	33892256
Taurohyocholate,4TMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C	4811.4	Standard non polar	33892256
Taurohyocholate,4TMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C	4858.7	Standard polar	33892256
Taurohyocholate,4TMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4163.1	Semi standard non polar	33892256
Taurohyocholate,4TMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4762.3	Standard non polar	33892256
Taurohyocholate,4TMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4759.8	Standard polar	33892256
Taurohyocholate,5TMS,isomer #1	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4148.9	Semi standard non polar	33892256
Taurohyocholate,5TMS,isomer #1	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4852.0	Standard non polar	33892256
Taurohyocholate,5TMS,isomer #1	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C	4618.7	Standard polar	33892256
Taurohyocholate,1TBDMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](O)[C@H]3O	4608.3	Semi standard non polar	33892256
Taurohyocholate,1TBDMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C	4476.3	Semi standard non polar	33892256
Taurohyocholate,1TBDMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O	4498.9	Semi standard non polar	33892256
Taurohyocholate,1TBDMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@H]3O	4657.3	Semi standard non polar	33892256
Taurohyocholate,1TBDMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@H]3O	4628.2	Semi standard non polar	33892256
Taurohyocholate,2TBDMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O	4659.8	Semi standard non polar	33892256
Taurohyocholate,2TBDMS,isomer #10	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@H]3O	4900.6	Semi standard non polar	33892256
Taurohyocholate,2TBDMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C	4642.9	Semi standard non polar	33892256
Taurohyocholate,2TBDMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](O)[C@H]3O	4867.5	Semi standard non polar	33892256
Taurohyocholate,2TBDMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](O)[C@H]3O	4827.6	Semi standard non polar	33892256
Taurohyocholate,2TBDMS,isomer #5	C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C	4581.0	Semi standard non polar	33892256
Taurohyocholate,2TBDMS,isomer #6	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C	4706.6	Semi standard non polar	33892256
Taurohyocholate,2TBDMS,isomer #7	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C	4679.4	Semi standard non polar	33892256
Taurohyocholate,2TBDMS,isomer #8	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O	4730.2	Semi standard non polar	33892256
Taurohyocholate,2TBDMS,isomer #9	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O	4684.0	Semi standard non polar	33892256
Taurohyocholate,3TBDMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C	4730.1	Semi standard non polar	33892256
Taurohyocholate,3TBDMS,isomer #10	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O	4931.6	Semi standard non polar	33892256
Taurohyocholate,3TBDMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O	4872.3	Semi standard non polar	33892256
Taurohyocholate,3TBDMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O	4846.3	Semi standard non polar	33892256
Taurohyocholate,3TBDMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C	4867.8	Semi standard non polar	33892256
Taurohyocholate,3TBDMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C	4846.2	Semi standard non polar	33892256
Taurohyocholate,3TBDMS,isomer #6	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H](O)[C@H]3O	5071.8	Semi standard non polar	33892256
Taurohyocholate,3TBDMS,isomer #7	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C	4784.3	Semi standard non polar	33892256
Taurohyocholate,3TBDMS,isomer #8	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C	4755.4	Semi standard non polar	33892256
Taurohyocholate,3TBDMS,isomer #9	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C	4919.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Taurohyocholate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f84-0303910000-0d6987cba38bf59f9bdd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurohyocholate GC-MS (2 TMS) - 70eV, Positive	splash10-0007-1110139000-54e02eae3a67782152d6	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurohyocholate 10V, Positive-QTOF	splash10-00dj-0901720000-6420ce821f64d7d48248	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurohyocholate 20V, Positive-QTOF	splash10-00di-2901100000-349e2985b0fba1aecf64	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurohyocholate 40V, Positive-QTOF	splash10-006x-9803100000-13cbc43ae4671cb3f2ba	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurohyocholate 10V, Negative-QTOF	splash10-03di-3102690000-42700d861cafdea12261	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurohyocholate 20V, Negative-QTOF	splash10-01qa-8504940000-a0aaf9655880627085cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurohyocholate 40V, Negative-QTOF	splash10-000x-9101000000-ffefc57bee8b7f0cb135	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurohyocholate 10V, Negative-QTOF	splash10-03di-0000190000-8e1c59d08b2f94bd05f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurohyocholate 20V, Negative-QTOF	splash10-03di-0000490000-dd8ceda245d280089ad6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurohyocholate 40V, Negative-QTOF	splash10-001i-9100220000-6319aa8129feec1bcfe1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurohyocholate 10V, Positive-QTOF	splash10-014j-0000980000-2d0311c05f41a7210bcf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurohyocholate 20V, Positive-QTOF	splash10-052g-3904510000-995741e0c226cc0d2698	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurohyocholate 40V, Positive-QTOF	splash10-0002-9734000000-4b1d314f8082669d4f60	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	22624806	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Not Available	22624806	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

FDB028335

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C15516

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750644

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

St-Pierre MV, Kullak-Ublick GA, Hagenbuch B, Meier PJ: Transport of bile acids in hepatic and non-hepatic tissues. J Exp Biol. 2001 May;204(Pt 10):1673-86. [PubMed:11316487 ]
Claudel T, Staels B, Kuipers F: The Farnesoid X receptor: a molecular link between bile acid and lipid and glucose metabolism. Arterioscler Thromb Vasc Biol. 2005 Oct;25(10):2020-30. Epub 2005 Jul 21. [PubMed:16037564 ]
Chiang JY: Bile acid regulation of hepatic physiology: III. Bile acids and nuclear receptors. Am J Physiol Gastrointest Liver Physiol. 2003 Mar;284(3):G349-56. [PubMed:12576301 ]
Davis RA, Miyake JH, Hui TY, Spann NJ: Regulation of cholesterol-7alpha-hydroxylase: BAREly missing a SHP. J Lipid Res. 2002 Apr;43(4):533-43. [PubMed:11907135 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

Reactions

Taurochenodesoxycholic acid + NADPH + Oxygen → Taurohyocholate + NADP + Water	details

Showing metabocard for Taurohyocholate (HMDB0011637)

MOL for HMDB0011637 (Taurohyocholate)

3D MOL for HMDB0011637 (Taurohyocholate)

3D SDF for HMDB0011637 (Taurohyocholate)

3D-SDF for HMDB0011637 (Taurohyocholate)

PDB for HMDB0011637 (Taurohyocholate)

3D PDB for HMDB0011637 (Taurohyocholate)

SMILES for HMDB0011637 (Taurohyocholate)

INCHI for HMDB0011637 (Taurohyocholate)

Structure for HMDB0011637 (Taurohyocholate)

3D Structure for HMDB0011637 (Taurohyocholate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions