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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:55 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002498

Secondary Accession Numbers

HMDB0002469
HMDB02469
HMDB02498

Metabolite Identification

Common Name

Taurochenodeoxycholate-7-sulfate

Description

Taurochenodeoxycholate-7-sulfate is a sulfated bile acid. Under normal circumstances, bile acid sulfation is a minor pathway. However in the presence of cholestasis, the fraction of the bile acid pool which is sulfated increases. Sulfation of bile acids increases the aqueous solubility of the amphipathic compounds and results in more efficient renal clearance as well as in decreased reabsorption from the intestinal lumen. 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 02231219322D          

 43 46  0  0  1  0            999 V2000
    8.1004   -8.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004   -9.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8148   -9.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293   -9.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5293   -8.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8148   -7.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   -9.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   -9.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9582   -8.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2438   -7.8181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6727   -7.8181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6727   -6.9931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9582   -6.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   -6.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -8.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9423   -7.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -6.7381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3858   -9.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7590   -6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7123   -5.9535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1603   -5.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7742   -4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5812   -4.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6727   -9.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8361   -4.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1333   -5.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4911   -3.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5718   -3.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6842   -2.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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  2 18  1  6  0  0  0
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 37 24  2  0  0  0  0
 38 32  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 40  2  0  0  0  0
 43 40  2  0  0  0  0
M  END

HMDB0002498
     RDKit          3D
Taurochenodeoxycholate-7-sulfate
 83 86  0  0  0  0  0  0  0  0999 V2000
    2.3086   -0.8817   -2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    0.3079   -1.9895 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4292    0.7654   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168   -0.3216   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    0.1365   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    1.2670   -0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832   -0.7924    0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5980   -0.5252    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5154   -0.1889   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02231219322D          

 43 46  0  0  1  0            999 V2000
    8.1004   -8.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004   -9.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8148   -9.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293   -9.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5293   -8.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8148   -7.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   -9.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   -9.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9582   -8.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2438   -7.8181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6727   -7.8181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6727   -6.9931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2438   -6.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -8.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9423   -7.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -6.7381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3858   -9.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7590   -6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7123   -5.9535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1603   -5.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5193   -5.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742   -4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5812   -4.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   -8.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293   -7.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   -7.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7590   -8.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1791   -6.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5490   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6727   -9.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8361   -4.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6727  -10.2931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0236  -11.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9861  -10.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4151  -10.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1333   -5.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6431   -3.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8979   -3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7049   -2.9133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4911   -3.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5718   -3.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6842   -2.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  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  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 11 28  1  6  0  0  0
 17 29  1  6  0  0  0
  4 30  1  1  0  0  0
  8 31  1  6  0  0  0
 32 24  1  0  0  0  0
 33 31  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 36 33  2  0  0  0  0
 37 24  2  0  0  0  0
 38 32  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 40  2  0  0  0  0
 43 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002498

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1

> <INCHI_KEY>
WTKQKSAFONWCMW-BJLOMENOSA-N

> <FORMULA>
C26H45NO9S2

> <MOLECULAR_WEIGHT>
579.767

> <EXACT_MASS>
579.253573423

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
61.856248886822506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.18348923577594745

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.6780694947038723

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1501349608388223

> <JCHEM_PKA_STRONGEST_BASIC>
0.1258597687929397

> <JCHEM_POLAR_SURFACE_AREA>
167.29999999999995

> <JCHEM_REFRACTIVITY>
140.67079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002498
     RDKit          3D
Taurochenodeoxycholate-7-sulfate
 83 86  0  0  0  0  0  0  0  0999 V2000
    2.3086   -0.8817   -2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    0.3079   -1.9895 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4292    0.7654   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168   -0.3216   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    0.1365   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    1.2670   -0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832   -0.7924    0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5980   -0.5252    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5154   -0.1889   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1545    0.1115    0.3863 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.1260    1.3014    1.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6654   -1.1139    1.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1201    0.4794   -0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.2201   -0.8211 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0885    1.6529   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    2.0110   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    0.7247   -0.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4440    0.5252   -0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7191   -0.8043    0.5821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9479   -1.8755   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -1.5908   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.2761   -0.9342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7900   -0.3260   -2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643   -1.1035    0.7001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4657   -2.3385   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796   -1.4478    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966   -0.9797    2.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8656   -0.8495    1.6050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9037   -0.0758    2.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821   -0.2239    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004    0.0089    0.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6394    1.3849    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.5711    0.7742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6903    1.4165    2.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    2.7484    2.7830 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.2828    4.0231    2.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    2.8673    4.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    2.5765    2.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -1.0005   -3.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.7022   -3.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -1.8478   -2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    1.1870   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.6418   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    0.9463   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -0.6185    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -1.2790   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886   -1.7508    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580    0.2486    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410   -1.4441    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584   -1.0321   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952    0.7336   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8818    1.4062   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800   -0.4314   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    1.6426    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    2.3960   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    2.3347   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    2.8670    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    0.4877    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    0.6138   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -0.6570    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -2.2379   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -2.7792    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -1.5079    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -2.4567   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -0.6070   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    0.6122   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -1.1422   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -3.2275    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594   -2.1094   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5636   -2.5361   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -1.0046    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -2.5537    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1636   -1.7608    3.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7183   -0.0611    3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3380   -1.8620    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1792   -0.5206    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9894    0.7572    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8421   -0.8971   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    0.0380   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553    1.5548    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365    2.1088   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.5597    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    3.5066    2.9863 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
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 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
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 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
 22 14  1  0
 31 24  1  0
 22 17  1  0
 33 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  6
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 13 52  1  0
 14 53  1  1
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  1
 18 59  1  6
 19 60  1  1
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 20 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
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 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  6
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  6
 32 80  1  0
 32 81  1  0
 33 82  1  6
 38 83  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      15.121 -15.364   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.121 -16.904   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.454 -17.674   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.788 -16.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.788 -15.364   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.454 -14.594   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.122 -17.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.455 -16.904   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.455 -15.364   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.122 -14.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.789 -14.594   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.789 -13.054   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.455 -12.284   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.122 -13.054   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.254 -15.070   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.159 -13.824   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.254 -12.578   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.787 -17.674   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.950 -11.522   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.730 -11.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.699  -9.969   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.236 -10.793   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.712  -9.328   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.218  -9.008   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      19.122 -16.134   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      17.788 -13.824   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      20.455 -13.824   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      21.950 -16.125   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      24.601 -12.294   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      17.825 -18.480   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      21.789 -17.674   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      27.694  -7.543   0.000  0.00  0.00           N+0
HETATM   33  S   UNK     0      21.789 -19.214   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0      22.444 -20.610   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      20.507 -19.827   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      23.175 -19.305   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      28.249 -10.153   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      29.200  -7.223   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.676  -5.758   0.000  0.00  0.00           C+0
HETATM   40  S   UNK     0      31.182  -5.438   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0      32.650  -6.296   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      30.934  -6.817   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      31.144  -3.955   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   30                                             
CONECT    5    4    6   10   26                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10   11   27                                             
CONECT   10    9    5   14   25                                             
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   17   19                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   20   29                                             
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   32   37                                                  
CONECT   25   10                                                            
CONECT   26    5                                                            
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   17                                                            
CONECT   30    4                                                            
CONECT   31    8   33                                                       
CONECT   32   24   38                                                       
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   24                                                            
CONECT   38   32   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0002498
HETATM    1  C1  UNL     1       2.309  -0.882  -2.827  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.034   0.308  -1.989  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.429   0.765  -1.510  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.117  -0.322  -0.743  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.484   0.136  -0.297  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.943   1.267  -0.541  1.00  0.00           O  
HETATM    7  N1  UNL     1       6.283  -0.792   0.445  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.598  -0.525   0.939  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.515  -0.189  -0.231  1.00  0.00           C  
HETATM   10  S1  UNL     1      10.154   0.111   0.386  1.00  0.00           S  
HETATM   11  O2  UNL     1      10.126   1.301   1.285  1.00  0.00           O  
HETATM   12  O3  UNL     1      10.665  -1.114   1.093  1.00  0.00           O  
HETATM   13  O4  UNL     1      11.120   0.479  -0.938  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.162   0.220  -0.821  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.088   1.653  -0.247  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.410   2.011  -0.446  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.990   0.725  -0.054  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.444   0.525  -0.121  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.719  -0.804   0.582  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.948  -1.875  -0.075  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.472  -1.591  -0.215  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.218  -0.276  -0.934  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.790  -0.326  -2.317  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.164  -1.103   0.700  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.466  -2.338  -0.159  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.480  -1.448   2.131  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.797  -0.980   2.633  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.866  -0.850   1.605  1.00  0.00           C  
HETATM   29  O5  UNL     1      -7.904  -0.076   2.170  1.00  0.00           O  
HETATM   30  C23 UNL     1      -6.482  -0.224   0.323  1.00  0.00           C  
HETATM   31  C24 UNL     1      -5.000   0.009   0.153  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.639   1.385   0.671  1.00  0.00           C  
HETATM   33  C26 UNL     1      -3.128   1.571   0.774  1.00  0.00           C  
HETATM   34  O6  UNL     1      -2.690   1.417   2.064  1.00  0.00           O  
HETATM   35  S2  UNL     1      -2.033   2.748   2.783  1.00  0.00           S  
HETATM   36  O7  UNL     1      -2.283   4.023   2.021  1.00  0.00           O  
HETATM   37  O8  UNL     1      -2.501   2.867   4.228  1.00  0.00           O  
HETATM   38  O9  UNL     1      -0.353   2.577   2.892  1.00  0.00           O  
HETATM   39  H1  UNL     1       3.395  -1.000  -3.120  1.00  0.00           H  
HETATM   40  H2  UNL     1       1.826  -0.702  -3.837  1.00  0.00           H  
HETATM   41  H3  UNL     1       1.976  -1.848  -2.483  1.00  0.00           H  
HETATM   42  H4  UNL     1       1.686   1.187  -2.613  1.00  0.00           H  
HETATM   43  H5  UNL     1       3.399   1.642  -0.870  1.00  0.00           H  
HETATM   44  H6  UNL     1       3.996   0.946  -2.454  1.00  0.00           H  
HETATM   45  H7  UNL     1       3.618  -0.618   0.197  1.00  0.00           H  
HETATM   46  H8  UNL     1       4.240  -1.279  -1.326  1.00  0.00           H  
HETATM   47  H9  UNL     1       5.889  -1.751   0.654  1.00  0.00           H  
HETATM   48  H10 UNL     1       7.658   0.249   1.721  1.00  0.00           H  
HETATM   49  H11 UNL     1       8.041  -1.444   1.434  1.00  0.00           H  
HETATM   50  H12 UNL     1       8.558  -1.032  -0.949  1.00  0.00           H  
HETATM   51  H13 UNL     1       8.195   0.734  -0.755  1.00  0.00           H  
HETATM   52  H14 UNL     1      10.882   1.406  -1.227  1.00  0.00           H  
HETATM   53  H15 UNL     1       1.680  -0.431  -0.048  1.00  0.00           H  
HETATM   54  H16 UNL     1       1.366   1.643   0.806  1.00  0.00           H  
HETATM   55  H17 UNL     1       1.586   2.396  -0.877  1.00  0.00           H  
HETATM   56  H18 UNL     1      -0.575   2.335  -1.488  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.589   2.867   0.193  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.654   0.488   0.981  1.00  0.00           H  
HETATM   59  H21 UNL     1      -2.912   0.614  -1.098  1.00  0.00           H  
HETATM   60  H22 UNL     1      -2.272  -0.657   1.608  1.00  0.00           H  
HETATM   61  H23 UNL     1      -2.322  -2.238  -1.045  1.00  0.00           H  
HETATM   62  H24 UNL     1      -1.995  -2.779   0.611  1.00  0.00           H  
HETATM   63  H25 UNL     1      -0.042  -1.508   0.807  1.00  0.00           H  
HETATM   64  H26 UNL     1      -0.030  -2.457  -0.695  1.00  0.00           H  
HETATM   65  H27 UNL     1      -1.862  -0.607  -2.278  1.00  0.00           H  
HETATM   66  H28 UNL     1      -0.699   0.612  -2.856  1.00  0.00           H  
HETATM   67  H29 UNL     1      -0.282  -1.142  -2.872  1.00  0.00           H  
HETATM   68  H30 UNL     1      -3.934  -3.228   0.174  1.00  0.00           H  
HETATM   69  H31 UNL     1      -4.359  -2.109  -1.234  1.00  0.00           H  
HETATM   70  H32 UNL     1      -5.564  -2.536  -0.010  1.00  0.00           H  
HETATM   71  H33 UNL     1      -3.701  -1.005   2.822  1.00  0.00           H  
HETATM   72  H34 UNL     1      -4.361  -2.554   2.268  1.00  0.00           H  
HETATM   73  H35 UNL     1      -6.164  -1.761   3.368  1.00  0.00           H  
HETATM   74  H36 UNL     1      -5.718  -0.061   3.287  1.00  0.00           H  
HETATM   75  H37 UNL     1      -7.338  -1.862   1.445  1.00  0.00           H  
HETATM   76  H38 UNL     1      -8.179  -0.521   3.030  1.00  0.00           H  
HETATM   77  H39 UNL     1      -6.989   0.757   0.136  1.00  0.00           H  
HETATM   78  H40 UNL     1      -6.842  -0.897  -0.511  1.00  0.00           H  
HETATM   79  H41 UNL     1      -4.838   0.038  -0.948  1.00  0.00           H  
HETATM   80  H42 UNL     1      -5.155   1.555   1.611  1.00  0.00           H  
HETATM   81  H43 UNL     1      -5.037   2.109  -0.080  1.00  0.00           H  
HETATM   82  H44 UNL     1      -2.858   2.560   0.392  1.00  0.00           H  
HETATM   83  H45 UNL     1       0.029   3.507   2.986  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   14   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6    6    7
CONECT    7    8   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   52
CONECT   14   15   22   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   22   58
CONECT   18   19   33   59
CONECT   19   20   24   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23
CONECT   23   65   66   67
CONECT   24   25   26   31
CONECT   25   68   69   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29   30   75
CONECT   29   76
CONECT   30   31   77   78
CONECT   31   32   79
CONECT   32   33   80   81
CONECT   33   34   82
CONECT   34   35
CONECT   35   36   36   37   37
CONECT   35   38
CONECT   38   83
END

HMDB0002498
     RDKit          3D
Taurochenodeoxycholate-7-sulfate
 83 86  0  0  0  0  0  0  0  0999 V2000
    2.3086   -0.8817   -2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    0.3079   -1.9895 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4292    0.7654   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168   -0.3216   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    0.1365   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    1.2670   -0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832   -0.7924    0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5980   -0.5252    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5154   -0.1889   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1545    0.1115    0.3863 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.1260    1.3014    1.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6654   -1.1139    1.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1201    0.4794   -0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.2201   -0.8211 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0885    1.6529   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    2.0110   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    0.7247   -0.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4440    0.5252   -0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7191   -0.8043    0.5821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9479   -1.8755   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -1.5908   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.2761   -0.9342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7900   -0.3260   -2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643   -1.1035    0.7001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4657   -2.3385   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796   -1.4478    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966   -0.9797    2.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8656   -0.8495    1.6050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9037   -0.0758    2.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821   -0.2239    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004    0.0089    0.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6394    1.3849    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.5711    0.7742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6903    1.4165    2.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    2.7484    2.7830 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.2828    4.0231    2.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    2.8673    4.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    2.5765    2.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -1.0005   -3.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.7022   -3.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -1.8478   -2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    1.1870   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.6418   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    0.9463   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -0.6185    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -1.2790   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886   -1.7508    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580    0.2486    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410   -1.4441    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584   -1.0321   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952    0.7336   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8818    1.4062   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800   -0.4314   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    1.6426    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    2.3960   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    2.3347   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    2.8670    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    0.4877    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    0.6138   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -0.6570    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -2.2379   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -2.7792    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -1.5079    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -2.4567   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -0.6070   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    0.6122   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -1.1422   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -3.2275    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594   -2.1094   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5636   -2.5361   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -1.0046    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -2.5537    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1636   -1.7608    3.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7183   -0.0611    3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3380   -1.8620    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1792   -0.5206    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9894    0.7572    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8421   -0.8971   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    0.0380   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553    1.5548    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365    2.1088   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.5597    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    3.5066    2.9863 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
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
 22 14  1  0
 31 24  1  0
 22 17  1  0
 33 18  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  6
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 13 52  1  0
 14 53  1  1
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  1
 18 59  1  6
 19 60  1  1
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  6
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  6
 32 80  1  0
 32 81  1  0
 33 82  1  6
 38 83  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Taurochenodeoxycholate-7-sulphate	Generator
Taurochenodeoxycholic acid-7-sulfuric acid	Generator
Taurochenodeoxycholic acid-7-sulphuric acid	Generator
TCDC-7-S	MeSH
2-(((3alpha,5beta,7alpha)-3-Hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl)amino)-ethanesulfonic acid	HMDB
Taurochenodeoxycholate 7-sulfate	Generator, HMDB
Taurochenodeoxycholate 7-sulphate	Generator, HMDB
Taurochenodeoxycholic acid 7-sulfuric acid	Generator, HMDB
Taurochenodeoxycholic acid 7-sulphuric acid	Generator, HMDB
Taurochenodeoxycholate-7-sulfate	MeSH

Chemical Formula

C₂₆H₄₅NO₉S₂

Average Molecular Weight

579.767

Monoisotopic Molecular Weight

579.253573423

IUPAC Name

2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

Traditional Name

2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid

CAS Registry Number

66874-12-2

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O

InChI Identifier

InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1

InChI Key

WTKQKSAFONWCMW-BJLOMENOSA-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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
3-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
Alkyl sulfate
Fatty acyl
Sulfuric acid ester
Fatty amide
Sulfate-ester
Sulfuric acid monoester
N-acyl-amine
Alkanesulfonic acid
Cyclic alcohol
Sulfonyl
Organic sulfuric acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic nitrogen compound
Organic oxide
Organosulfur compound
Organopnictogen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Sulfates (LMST05020030 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002498)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0002498)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002498)

Source

Endogenous

Endogenous (HMDB: HMDB0002498)

Animal

Animal (HMDB: HMDB0002498)

Exogenous

Food

Food (HMDB: HMDB0002498)

Animal origin

Poultry

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0002498)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002498)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002498)

Lipid metabolism pathway (HMDB: HMDB0002498)

Cellular process

Cell signaling (HMDB: HMDB0002498)

Biochemical process

Lipid transport (HMDB: HMDB0002498)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002498)

Molecular messenger

Hormone (HMDB: HMDB0002498)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002498)

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	0.014 g/L	ALOGPS
logP	-0.61	ALOGPS
logP	-0.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	0.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	167.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	140.67 m³·mol⁻¹	ChemAxon
Polarizability	61.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	265.71	30932474
DeepCCS	[M+Na]+	239.814	30932474
AllCCS	[M+H]+	228.0	32859911
AllCCS	[M+H-H2O]+	226.9	32859911
AllCCS	[M+NH4]+	228.9	32859911
AllCCS	[M+Na]+	229.1	32859911
AllCCS	[M-H]-	220.7	32859911
AllCCS	[M+Na-2H]-	223.7	32859911
AllCCS	[M+HCOO]-	227.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Taurochenodeoxycholate-7-sulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O	5494.1	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O	4277.9	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O	4955.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Taurochenodeoxycholate-7-sulfate,1TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4426.1	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,1TMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4500.2	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,1TMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4499.6	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,1TMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4415.6	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4457.0	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4791.7	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	6024.5	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4452.2	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4808.6	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	6069.5	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4355.0	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4908.1	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	6138.3	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4525.0	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4787.6	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	5889.0	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4409.0	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4900.4	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	5990.9	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #6	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4464.9	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #6	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4860.0	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TMS,isomer #6	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	5984.9	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,3TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4467.2	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,3TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4940.4	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,3TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	5759.3	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,3TMS,isomer #2	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4408.6	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,3TMS,isomer #2	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	5011.9	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,3TMS,isomer #2	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	5825.8	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,3TMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4345.6	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,3TMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	5050.9	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,3TMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	5833.4	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,3TMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4463.7	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,3TMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	5013.4	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,3TMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	5731.8	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,4TMS,isomer #1	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4410.8	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,4TMS,isomer #1	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	5150.7	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,4TMS,isomer #1	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	5561.2	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,1TBDMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4642.4	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,1TBDMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4687.7	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,1TBDMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4705.6	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,1TBDMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4674.5	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4884.4	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	5360.9	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	6035.0	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4838.0	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5354.3	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	6075.9	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4808.1	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	5421.3	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	6139.7	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4930.5	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5376.7	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5914.6	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4841.3	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	5419.8	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	6023.7	Standard polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,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)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4931.7	Semi standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,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)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	5413.5	Standard non polar	33892256
Taurochenodeoxycholate-7-sulfate,2TBDMS,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)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	6015.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Taurochenodeoxycholate-7-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ir0-0111490000-c5d125fc31dddead1b34	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurochenodeoxycholate-7-sulfate GC-MS (1 TMS) - 70eV, Positive	splash10-0079-4111229000-3d024bd929698d60002f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurochenodeoxycholate-7-sulfate GC-MS ("Taurochenodeoxycholate-7-sulfate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurochenodeoxycholate-7-sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurochenodeoxycholate-7-sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurochenodeoxycholate-7-sulfate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurochenodeoxycholate-7-sulfate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurochenodeoxycholate-7-sulfate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurochenodeoxycholate-7-sulfate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurochenodeoxycholate-7-sulfate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	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 - Taurochenodeoxycholate-7-sulfate 10V, Positive-QTOF	splash10-03e9-0400790000-22a57b24b98e38cf6e01	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurochenodeoxycholate-7-sulfate 20V, Positive-QTOF	splash10-06w9-1902810000-057a4b14380262b29d57	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurochenodeoxycholate-7-sulfate 40V, Positive-QTOF	splash10-004l-5905310000-78a229274535fac0c4f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurochenodeoxycholate-7-sulfate 10V, Negative-QTOF	splash10-004i-0000390000-f77169c49f0f60e9ab2f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurochenodeoxycholate-7-sulfate 20V, Negative-QTOF	splash10-001j-2200920000-fb72eddde9880d0804bb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurochenodeoxycholate-7-sulfate 40V, Negative-QTOF	splash10-0089-9402100000-62b74344c0bf631ebfbb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurochenodeoxycholate-7-sulfate 10V, Positive-QTOF	splash10-001i-0000390000-e50614f3a63cfee3a258	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurochenodeoxycholate-7-sulfate 20V, Positive-QTOF	splash10-001i-1201940000-70bac8b02903f54f9d17	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurochenodeoxycholate-7-sulfate 40V, Positive-QTOF	splash10-000w-9735400000-7c2260cc5b1a1bbe85f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurochenodeoxycholate-7-sulfate 10V, Negative-QTOF	splash10-004i-0000090000-a9fb7801669e515fe4ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurochenodeoxycholate-7-sulfate 20V, Negative-QTOF	splash10-004i-1000090000-088387fb9420a01a1d21	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurochenodeoxycholate-7-sulfate 40V, Negative-QTOF	splash10-003r-9100040000-9565ad793a9435a2f62d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB023016

KNApSAcK ID

Not Available

Chemspider ID

24850142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20842013

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 ]
(). Kirkpatrick RB, Lack L, Killenberg PG. Identification of the 3-sulfate isomer as the major product of enzymatic sulfation of chenodeoxycholate conjugates. J Biol Chem. 1980 Nov 10;255(21):10157-9.. .

Showing metabocard for Taurochenodeoxycholate-7-sulfate (HMDB0002498)

MOL for HMDB0002498 (Taurochenodeoxycholate-7-sulfate)

3D MOL for HMDB0002498 (Taurochenodeoxycholate-7-sulfate)

3D SDF for HMDB0002498 (Taurochenodeoxycholate-7-sulfate)

3D-SDF for HMDB0002498 (Taurochenodeoxycholate-7-sulfate)

PDB for HMDB0002498 (Taurochenodeoxycholate-7-sulfate)

3D PDB for HMDB0002498 (Taurochenodeoxycholate-7-sulfate)

SMILES for HMDB0002498 (Taurochenodeoxycholate-7-sulfate)

INCHI for HMDB0002498 (Taurochenodeoxycholate-7-sulfate)

Structure for HMDB0002498 (Taurochenodeoxycholate-7-sulfate)

3D Structure for HMDB0002498 (Taurochenodeoxycholate-7-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra