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Showing metabocard for Taurohyocholate (HMDB0011637)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-01-30 15:32:06 UTC
Update Date2022-03-07 02:51:12 UTC
HMDB IDHMDB0011637
Secondary Accession Numbers
  • HMDB11637
Metabolite Identification
Common NameTaurohyocholate
DescriptionTaurohyocholate 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
Data?1582752932
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011637 (Taurohyocholate)


  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
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   10.7938  -11.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 25 36  1  1  0  0  0
M  END
Download

3D MOL for HMDB0011637 (Taurohyocholate)

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
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    0.1898    2.7249   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 76  1  6
 32 77  1  6
 33 78  1  0
 34 79  1  6
 35 80  1  0
M  END
Download

3D SDF for HMDB0011637 (Taurohyocholate)


  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

$$$$
Download

3D-SDF for HMDB0011637 (Taurohyocholate)

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
Download

PDB for HMDB0011637 (Taurohyocholate)

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
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3D PDB for HMDB0011637 (Taurohyocholate)

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
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SMILES for HMDB0011637 (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
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INCHI for HMDB0011637 (Taurohyocholate)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Taurohyocholic acidGenerator
2-[[(3a,5b,6a,7a)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino]-ethanesulfonic acidHMDB
(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]pentanimidateGenerator
(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]pentanimidateGenerator
(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 acidGenerator
Chemical FormulaC26H45NO7S
Average Molecular Weight515.703
Monoisotopic Molecular Weight515.291673489
IUPAC Name2-[(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 Name2-[(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 Number117997-17-8
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 KeyXSOLDPYUICCHJX-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentTaurinated 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 FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.075 g/LALOGPS
logP1.18ALOGPS
logP-0.098ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)-0.98ChemAxon
pKa (Strongest Basic)0.084ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area144.16 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity131.96 m³·mol⁻¹ChemAxon
Polarizability57.51 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+213.02531661259
DarkChem[M-H]-207.38731661259
DeepCCS[M-2H]-261.03930932474
DeepCCS[M+Na]+235.47330932474
AllCCS[M+H]+221.632859911
AllCCS[M+H-H2O]+220.232859911
AllCCS[M+NH4]+222.832859911
AllCCS[M+Na]+223.132859911
AllCCS[M-H]-213.332859911
AllCCS[M+Na-2H]-215.832859911
AllCCS[M+HCOO]-218.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
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)=O4921.7Standard polar33892256
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)=O3997.6Standard non polar33892256
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)=O4600.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Taurohyocholate,1TMS,isomer #1C[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]3O4383.3Semi standard non polar33892256
Taurohyocholate,1TMS,isomer #2C[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)C4259.0Semi standard non polar33892256
Taurohyocholate,1TMS,isomer #3C[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]3O4280.2Semi standard non polar33892256
Taurohyocholate,1TMS,isomer #4C[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]3O4456.2Semi standard non polar33892256
Taurohyocholate,1TMS,isomer #5C[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]3O4363.4Semi standard non polar33892256
Taurohyocholate,2TMS,isomer #1C[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]3O4235.0Semi standard non polar33892256
Taurohyocholate,2TMS,isomer #10C[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]3O4436.6Semi standard non polar33892256
Taurohyocholate,2TMS,isomer #2C[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)C4227.2Semi standard non polar33892256
Taurohyocholate,2TMS,isomer #3C[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]3O4419.2Semi standard non polar33892256
Taurohyocholate,2TMS,isomer #4C[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]3O4342.1Semi standard non polar33892256
Taurohyocholate,2TMS,isomer #5C[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)C4177.9Semi standard non polar33892256
Taurohyocholate,2TMS,isomer #6C[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)C4306.6Semi standard non polar33892256
Taurohyocholate,2TMS,isomer #7C[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)C4220.2Semi standard non polar33892256
Taurohyocholate,2TMS,isomer #8C[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]3O4323.6Semi standard non polar33892256
Taurohyocholate,2TMS,isomer #9C[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]3O4216.1Semi standard non polar33892256
Taurohyocholate,3TMS,isomer #1C[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)C4160.8Semi standard non polar33892256
Taurohyocholate,3TMS,isomer #10C[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]3O4257.1Semi standard non polar33892256
Taurohyocholate,3TMS,isomer #2C[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]3O4291.2Semi standard non polar33892256
Taurohyocholate,3TMS,isomer #3C[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]3O4164.7Semi standard non polar33892256
Taurohyocholate,3TMS,isomer #4C[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)C4281.8Semi standard non polar33892256
Taurohyocholate,3TMS,isomer #5C[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)C4177.0Semi standard non polar33892256
Taurohyocholate,3TMS,isomer #6C[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]3O4368.5Semi standard non polar33892256
Taurohyocholate,3TMS,isomer #7C[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)C4223.3Semi standard non polar33892256
Taurohyocholate,3TMS,isomer #8C[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)C4090.8Semi standard non polar33892256
Taurohyocholate,3TMS,isomer #9C[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)C4256.7Semi standard non polar33892256
Taurohyocholate,4TMS,isomer #1C[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)C4202.1Semi standard non polar33892256
Taurohyocholate,4TMS,isomer #1C[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)C4671.0Standard non polar33892256
Taurohyocholate,4TMS,isomer #1C[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)C4764.5Standard polar33892256
Taurohyocholate,4TMS,isomer #2C[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)C4092.4Semi standard non polar33892256
Taurohyocholate,4TMS,isomer #2C[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)C4705.4Standard non polar33892256
Taurohyocholate,4TMS,isomer #2C[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)C4805.9Standard polar33892256
Taurohyocholate,4TMS,isomer #3C[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]3O4227.6Semi standard non polar33892256
Taurohyocholate,4TMS,isomer #3C[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]3O4787.3Standard non polar33892256
Taurohyocholate,4TMS,isomer #3C[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]3O4891.8Standard polar33892256
Taurohyocholate,4TMS,isomer #4C[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)C4233.0Semi standard non polar33892256
Taurohyocholate,4TMS,isomer #4C[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)C4811.4Standard non polar33892256
Taurohyocholate,4TMS,isomer #4C[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)C4858.7Standard polar33892256
Taurohyocholate,4TMS,isomer #5C[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)C4163.1Semi standard non polar33892256
Taurohyocholate,4TMS,isomer #5C[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)C4762.3Standard non polar33892256
Taurohyocholate,4TMS,isomer #5C[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)C4759.8Standard polar33892256
Taurohyocholate,5TMS,isomer #1C[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)C4148.9Semi standard non polar33892256
Taurohyocholate,5TMS,isomer #1C[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)C4852.0Standard non polar33892256
Taurohyocholate,5TMS,isomer #1C[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)C4618.7Standard polar33892256
Taurohyocholate,1TBDMS,isomer #1C[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]3O4608.3Semi standard non polar33892256
Taurohyocholate,1TBDMS,isomer #2C[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)C4476.3Semi standard non polar33892256
Taurohyocholate,1TBDMS,isomer #3C[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]3O4498.9Semi standard non polar33892256
Taurohyocholate,1TBDMS,isomer #4C[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]3O4657.3Semi standard non polar33892256
Taurohyocholate,1TBDMS,isomer #5C[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]3O4628.2Semi standard non polar33892256
Taurohyocholate,2TBDMS,isomer #1C[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]3O4659.8Semi standard non polar33892256
Taurohyocholate,2TBDMS,isomer #10C[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]3O4900.6Semi standard non polar33892256
Taurohyocholate,2TBDMS,isomer #2C[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)C4642.9Semi standard non polar33892256
Taurohyocholate,2TBDMS,isomer #3C[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]3O4867.5Semi standard non polar33892256
Taurohyocholate,2TBDMS,isomer #4C[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]3O4827.6Semi standard non polar33892256
Taurohyocholate,2TBDMS,isomer #5C[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)C4581.0Semi standard non polar33892256
Taurohyocholate,2TBDMS,isomer #6C[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)C4706.6Semi standard non polar33892256
Taurohyocholate,2TBDMS,isomer #7C[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)C4679.4Semi standard non polar33892256
Taurohyocholate,2TBDMS,isomer #8C[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]3O4730.2Semi standard non polar33892256
Taurohyocholate,2TBDMS,isomer #9C[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]3O4684.0Semi standard non polar33892256
Taurohyocholate,3TBDMS,isomer #1C[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)C4730.1Semi standard non polar33892256
Taurohyocholate,3TBDMS,isomer #10C[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]3O4931.6Semi standard non polar33892256
Taurohyocholate,3TBDMS,isomer #2C[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]3O4872.3Semi standard non polar33892256
Taurohyocholate,3TBDMS,isomer #3C[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]3O4846.3Semi standard non polar33892256
Taurohyocholate,3TBDMS,isomer #4C[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)C4867.8Semi standard non polar33892256
Taurohyocholate,3TBDMS,isomer #5C[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)C4846.2Semi standard non polar33892256
Taurohyocholate,3TBDMS,isomer #6C[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]3O5071.8Semi standard non polar33892256
Taurohyocholate,3TBDMS,isomer #7C[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)C4784.3Semi standard non polar33892256
Taurohyocholate,3TBDMS,isomer #8C[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)C4755.4Semi standard non polar33892256
Taurohyocholate,3TBDMS,isomer #9C[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)C4919.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Taurohyocholate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f84-0303910000-0d6987cba38bf59f9bdd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurohyocholate GC-MS (2 TMS) - 70eV, Positivesplash10-0007-1110139000-54e02eae3a67782152d62017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurohyocholate 10V, Positive-QTOFsplash10-00dj-0901720000-6420ce821f64d7d482482016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurohyocholate 20V, Positive-QTOFsplash10-00di-2901100000-349e2985b0fba1aecf642016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurohyocholate 40V, Positive-QTOFsplash10-006x-9803100000-13cbc43ae4671cb3f2ba2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurohyocholate 10V, Negative-QTOFsplash10-03di-3102690000-42700d861cafdea122612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurohyocholate 20V, Negative-QTOFsplash10-01qa-8504940000-a0aaf9655880627085cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurohyocholate 40V, Negative-QTOFsplash10-000x-9101000000-ffefc57bee8b7f0cb1352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurohyocholate 10V, Negative-QTOFsplash10-03di-0000190000-8e1c59d08b2f94bd05f92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurohyocholate 20V, Negative-QTOFsplash10-03di-0000490000-dd8ceda245d280089ad62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurohyocholate 40V, Negative-QTOFsplash10-001i-9100220000-6319aa8129feec1bcfe12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurohyocholate 10V, Positive-QTOFsplash10-014j-0000980000-2d0311c05f41a7210bcf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurohyocholate 20V, Positive-QTOFsplash10-052g-3904510000-995741e0c226cc0d26982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurohyocholate 40V, Positive-QTOFsplash10-0002-9734000000-4b1d314f8082669d4f602021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNot Available details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028335
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC15516
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750644
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  6. 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 ]
  7. 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 ]
  8. 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 ]
  9. 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 + Waterdetails