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Showing metabocard for Taurocholic acid 3-sulfate (HMDB0002581)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 14:17:58 UTC
Update Date2022-03-07 02:49:16 UTC
HMDB IDHMDB0002581
Secondary Accession Numbers
  • HMDB02581
Metabolite Identification
Common NameTaurocholic acid 3-sulfate
DescriptionTaurocholic acid 3-sulfate is a sulfated bile acid. It is a sulfate salt of taurocholic acid and is also known as cholaic acid, cholyltaurine, or acidum cholatauricum. 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
Data?1582752252
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002581 (Taurocholic acid 3-sulfate)


  Mrv0541 02231219332D          

 40 43  0  0  1  0            999 V2000
   23.1129  -14.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5295  -14.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9098  -14.7204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.6963  -13.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1233  -15.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7067  -14.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7326  -14.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4801  -20.0569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4801  -19.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1946  -18.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1946  -20.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0525  -18.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3380  -16.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0525  -20.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9091  -20.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 23  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0002581 (Taurocholic acid 3-sulfate)

HMDB0002581
     RDKit          3D
Taurocholic acid 3-sulfate
 84 87  0  0  0  0  0  0  0  0999 V2000
    3.0504    0.2087    2.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -0.6956    1.9120 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5018   -1.5586    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.7087    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845   -1.6059    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546   -2.8357    0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8223   -1.0512   -0.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8459   -1.9397   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0061   -1.2947   -1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043   -0.3882   -2.9842 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.8397    0.2720   -3.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4893    2.2392   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5959    2.3098    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 82  1  0
 38 83  1  1
 39 84  1  0
M  END
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3D SDF for HMDB0002581 (Taurocholic acid 3-sulfate)


  Mrv0541 02231219332D          

 40 43  0  0  1  0            999 V2000
   23.1129  -14.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5295  -14.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9098  -14.7204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.6963  -13.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1233  -15.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7067  -14.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7326  -14.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4801  -20.0569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4801  -19.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1946  -18.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1946  -20.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9091  -20.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6236  -20.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3380  -20.0569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3380  -19.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0525  -18.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8371  -19.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3220  -18.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8371  -17.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0921  -16.9548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5087  -16.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7222  -15.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5191  -15.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8990  -16.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0525  -17.9944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1387  -17.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3380  -17.5819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6236  -17.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6236  -18.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9091  -19.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9091  -18.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7657  -20.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0512  -20.0569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6387  -20.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4637  -19.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3367  -19.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1025  -15.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3380  -16.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0525  -20.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9091  -20.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  1  0  0  0
 19 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
  8 32  1  6  0  0  0
 23 37  2  0  0  0  0
 27 38  1  6  0  0  0
 14 39  1  6  0  0  0
 12 40  1  1  0  0  0
  7 23  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002581

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12C[C@@H](O)C3C4CCC([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18?,19?,20?,21-,22+,24?,25+,26-/m1/s1

> <INCHI_KEY>
LKTXOQJJFLAZRW-XVBIMYNNSA-N

> <FORMULA>
C26H45NO10S2

> <MOLECULAR_WEIGHT>
595.766

> <EXACT_MASS>
595.248488045

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
63.017039529179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-1.951940496521453

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.0943556661390597

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6886880230435102

> <JCHEM_PKA_STRONGEST_BASIC>
0.27689333463221455

> <JCHEM_POLAR_SURFACE_AREA>
187.52999999999997

> <JCHEM_REFRACTIVITY>
142.18630000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002581 (Taurocholic acid 3-sulfate)

HMDB0002581
     RDKit          3D
Taurocholic acid 3-sulfate
 84 87  0  0  0  0  0  0  0  0999 V2000
    3.0504    0.2087    2.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -0.6956    1.9120 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5018   -1.5586    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.7087    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845   -1.6059    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546   -2.8357    0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8223   -1.0512   -0.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8459   -1.9397   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0061   -1.2947   -1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043   -0.3882   -2.9842 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.8397    0.2720   -3.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0243   -1.3062   -4.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    0.8398   -2.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -0.0658    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -1.1282   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -1.2563    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -0.1089    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.5883    1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.4401    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    1.4027   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    1.6627   -0.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2995    1.4616   -1.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    0.8421    1.0795 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6184    1.7997    2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    1.3085   -0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8479    2.6142   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    0.2219   -1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418    0.0681   -2.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0979    0.2551   -1.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6108   -0.9448   -0.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1626   -1.2522   -1.2091 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.0734   -0.2951   -0.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3727   -1.1053   -2.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5729   -2.8002   -0.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    1.2184   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    1.1571    0.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3468   -0.1855    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -0.3905    1.7328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6139   -1.7287    1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    0.5138    3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -0.4251    3.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    1.0388    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -1.3740    2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -2.1001    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   -2.3360    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995    0.0524    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -0.1909   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8850   -0.0131   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2227   -2.5502   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909   -2.6576   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253   -2.1119   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5700   -0.6196   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0409    1.5379   -2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    0.5002    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.8508   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -2.1109   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -1.4837   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -2.2026    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.4130    2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    1.2893    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    2.5388    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    2.2876   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    0.5464   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    2.7730    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    2.2392   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    2.6551    1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006    1.4148    3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    2.3098    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    2.9462   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    2.3333   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802    3.3707   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -0.7397   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    0.4832   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9937   -0.9936   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382    0.6938   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9407    0.6877   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0647   -3.0675    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350    2.2808   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643    0.9802    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827    1.9936    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489   -0.9478    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840   -0.3382    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -0.4279    2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -2.2275    1.0161 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
 21 23  1  0
 23 24  1  1
 19 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
 29 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 23 14  1  0
 36 25  1  0
 23 17  1  0
 38 18  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  1
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  1
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  6
 34 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  1
 37 81  1  0
 37 82  1  0
 38 83  1  1
 39 84  1  0
M  END
Download

PDB for HMDB0002581 (Taurocholic acid 3-sulfate)

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      43.144 -27.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.055 -26.788   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      44.632 -27.478   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0      44.233 -25.991   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      45.030 -28.966   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      46.119 -27.080   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      40.568 -27.186   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      30.763 -37.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.763 -35.900   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.097 -35.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.097 -38.210   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.430 -37.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.764 -38.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.098 -37.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.098 -35.900   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.431 -35.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.896 -35.605   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.801 -34.360   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.896 -33.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.372 -31.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.283 -30.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.681 -29.072   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.169 -28.674   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.878 -31.329   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.431 -33.590   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.592 -32.058   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.098 -32.820   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.764 -33.590   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.764 -35.130   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.430 -35.900   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.430 -34.360   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      29.429 -38.210   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0      28.096 -37.440   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0      27.326 -38.773   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      28.866 -36.106   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      26.762 -36.670   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      41.258 -29.763   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      36.098 -31.280   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      37.431 -38.210   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0      33.430 -38.980   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    4    5    6    1                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7   23    2                                                       
CONECT    8    9   11   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   30                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   30   40                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   39                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   37    7                                                  
CONECT   24   20                                                            
CONECT   25   19   16   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   15   30                                                  
CONECT   30   29   10   12   31                                             
CONECT   31   30                                                            
CONECT   32   33    8                                                       
CONECT   33   34   35   36   32                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   23                                                            
CONECT   38   27                                                            
CONECT   39   14                                                            
CONECT   40   12                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END
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3D PDB for HMDB0002581 (Taurocholic acid 3-sulfate)

COMPND    HMDB0002581
HETATM    1  C1  UNL     1       3.050   0.209   2.921  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.374  -0.696   1.912  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.502  -1.559   1.391  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.591  -0.709   0.738  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.684  -1.606   0.247  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.555  -2.836   0.434  1.00  0.00           O  
HETATM    7  N1  UNL     1       6.822  -1.051  -0.405  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.846  -1.940  -0.859  1.00  0.00           C  
HETATM    9  C7  UNL     1       9.006  -1.295  -1.536  1.00  0.00           C  
HETATM   10  S1  UNL     1       8.604  -0.388  -2.984  1.00  0.00           S  
HETATM   11  O2  UNL     1       9.840   0.272  -3.539  1.00  0.00           O  
HETATM   12  O3  UNL     1       8.024  -1.306  -4.023  1.00  0.00           O  
HETATM   13  O4  UNL     1       7.531   0.840  -2.597  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.665  -0.066   0.823  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.043  -1.128  -0.043  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.393  -1.256   0.505  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.604  -0.109   1.381  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.946   0.588   1.352  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.180   1.440   0.160  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.015   1.403  -0.846  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.293   1.663  -0.180  1.00  0.00           C  
HETATM   22  O5  UNL     1       1.300   1.462  -1.125  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.523   0.842   1.080  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.618   1.800   2.214  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.481   1.309  -0.534  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.848   2.614  -1.256  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.588   0.222  -1.535  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.942   0.068  -2.143  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.098   0.255  -1.237  1.00  0.00           C  
HETATM   30  O6  UNL     1      -6.611  -0.945  -0.737  1.00  0.00           O  
HETATM   31  S2  UNL     1      -8.163  -1.252  -1.209  1.00  0.00           S  
HETATM   32  O7  UNL     1      -9.073  -0.295  -0.464  1.00  0.00           O  
HETATM   33  O8  UNL     1      -8.373  -1.105  -2.684  1.00  0.00           O  
HETATM   34  O9  UNL     1      -8.573  -2.800  -0.702  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.890   1.218  -0.114  1.00  0.00           C  
HETATM   36  C24 UNL     1      -4.559   1.157   0.541  1.00  0.00           C  
HETATM   37  C25 UNL     1      -4.347  -0.186   1.149  1.00  0.00           C  
HETATM   38  C26 UNL     1      -2.992  -0.390   1.733  1.00  0.00           C  
HETATM   39  O10 UNL     1      -2.614  -1.729   1.459  1.00  0.00           O  
HETATM   40  H1  UNL     1       2.332   0.514   3.737  1.00  0.00           H  
HETATM   41  H2  UNL     1       3.785  -0.425   3.467  1.00  0.00           H  
HETATM   42  H3  UNL     1       3.608   1.039   2.501  1.00  0.00           H  
HETATM   43  H4  UNL     1       1.721  -1.374   2.515  1.00  0.00           H  
HETATM   44  H5  UNL     1       3.965  -2.100   2.285  1.00  0.00           H  
HETATM   45  H6  UNL     1       3.259  -2.336   0.695  1.00  0.00           H  
HETATM   46  H7  UNL     1       4.999   0.052   1.416  1.00  0.00           H  
HETATM   47  H8  UNL     1       4.219  -0.191  -0.167  1.00  0.00           H  
HETATM   48  H9  UNL     1       6.885  -0.013  -0.536  1.00  0.00           H  
HETATM   49  H10 UNL     1       8.223  -2.550  -0.022  1.00  0.00           H  
HETATM   50  H11 UNL     1       7.391  -2.658  -1.593  1.00  0.00           H  
HETATM   51  H12 UNL     1       9.725  -2.112  -1.795  1.00  0.00           H  
HETATM   52  H13 UNL     1       9.570  -0.620  -0.857  1.00  0.00           H  
HETATM   53  H14 UNL     1       8.041   1.538  -2.116  1.00  0.00           H  
HETATM   54  H15 UNL     1       2.381   0.500   0.165  1.00  0.00           H  
HETATM   55  H16 UNL     1       1.023  -0.851  -1.116  1.00  0.00           H  
HETATM   56  H17 UNL     1       1.536  -2.111  -0.030  1.00  0.00           H  
HETATM   57  H18 UNL     1      -1.102  -1.484  -0.280  1.00  0.00           H  
HETATM   58  H19 UNL     1      -0.351  -2.203   1.128  1.00  0.00           H  
HETATM   59  H20 UNL     1      -0.440  -0.413   2.461  1.00  0.00           H  
HETATM   60  H21 UNL     1      -1.863   1.289   2.250  1.00  0.00           H  
HETATM   61  H22 UNL     1      -2.162   2.539   0.470  1.00  0.00           H  
HETATM   62  H23 UNL     1      -1.188   2.288  -1.537  1.00  0.00           H  
HETATM   63  H24 UNL     1      -1.052   0.546  -1.516  1.00  0.00           H  
HETATM   64  H25 UNL     1       0.335   2.773   0.037  1.00  0.00           H  
HETATM   65  H26 UNL     1       1.489   2.239  -1.676  1.00  0.00           H  
HETATM   66  H27 UNL     1      -0.091   2.655   1.972  1.00  0.00           H  
HETATM   67  H28 UNL     1       0.201   1.415   3.167  1.00  0.00           H  
HETATM   68  H29 UNL     1       1.596   2.310   2.326  1.00  0.00           H  
HETATM   69  H30 UNL     1      -3.074   2.946  -1.941  1.00  0.00           H  
HETATM   70  H31 UNL     1      -4.735   2.333  -1.893  1.00  0.00           H  
HETATM   71  H32 UNL     1      -4.180   3.371  -0.517  1.00  0.00           H  
HETATM   72  H33 UNL     1      -3.198  -0.740  -1.144  1.00  0.00           H  
HETATM   73  H34 UNL     1      -2.893   0.483  -2.389  1.00  0.00           H  
HETATM   74  H35 UNL     1      -4.994  -0.994  -2.533  1.00  0.00           H  
HETATM   75  H36 UNL     1      -5.038   0.694  -3.070  1.00  0.00           H  
HETATM   76  H37 UNL     1      -6.941   0.688  -1.858  1.00  0.00           H  
HETATM   77  H38 UNL     1      -8.065  -3.068   0.119  1.00  0.00           H  
HETATM   78  H39 UNL     1      -6.135   2.281  -0.408  1.00  0.00           H  
HETATM   79  H40 UNL     1      -6.664   0.980   0.671  1.00  0.00           H  
HETATM   80  H41 UNL     1      -4.483   1.994   1.257  1.00  0.00           H  
HETATM   81  H42 UNL     1      -4.549  -0.948   0.364  1.00  0.00           H  
HETATM   82  H43 UNL     1      -5.184  -0.338   1.894  1.00  0.00           H  
HETATM   83  H44 UNL     1      -3.155  -0.428   2.858  1.00  0.00           H  
HETATM   84  H45 UNL     1      -3.334  -2.227   1.016  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   14   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6    6    7
CONECT    7    8   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   53
CONECT   14   15   23   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   23   59
CONECT   18   19   38   60
CONECT   19   20   25   61
CONECT   20   21   62   63
CONECT   21   22   23   64
CONECT   22   65
CONECT   23   24
CONECT   24   66   67   68
CONECT   25   26   27   36
CONECT   26   69   70   71
CONECT   27   28   72   73
CONECT   28   29   74   75
CONECT   29   30   35   76
CONECT   30   31
CONECT   31   32   32   33   33
CONECT   31   34
CONECT   34   77
CONECT   35   36   78   79
CONECT   36   37   80
CONECT   37   38   81   82
CONECT   38   39   83
CONECT   39   84
END
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SMILES for HMDB0002581 (Taurocholic acid 3-sulfate)

[H][C@]12C[C@@H](O)C3C4CCC([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O
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INCHI for HMDB0002581 (Taurocholic acid 3-sulfate)

InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18?,19?,20?,21-,22+,24?,25+,26-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Cholate glucuronideGenerator
7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5beta-cholan-24-OateHMDB
7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5beta-cholan-24-Oic acidHMDB
7,12-Dihydroxy-3-O-(beta-delta-glucopyranosyluronate)-5beta-cholan-24-OateHMDB
7,12-Dihydroxy-3-O-(beta-delta-glucopyranosyluronate)-5beta-cholan-24-Oic acidHMDB
Cholic acid 3-O-glucuronideHMDB
7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5 beta-cholan-24-OateHMDB
3-SulfocholyltaurineHMDB
Taurocholic acid 3-sulphateHMDB
Taurocholic acid 3a-sulfateHMDB
Taurocholic acid 3a-sulphateHMDB
(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-Dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulfoethyl)pentanimidateGenerator, HMDB
(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-Dihydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulphoethyl)pentanimidateGenerator, HMDB
(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-Dihydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulphoethyl)pentanimidic acidGenerator, HMDB
Taurocholate 3-sulfateGenerator
Taurocholate 3-sulphateGenerator
Taurocholic acid 3-sulfuric acidGenerator
Taurocholic acid 3-sulphuric acidGenerator
Chemical FormulaC26H45NO10S2
Average Molecular Weight595.766
Monoisotopic Molecular Weight595.248488045
IUPAC Name2-[(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
Traditional Name2-[(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid
CAS Registry Number67030-62-0
SMILES
[H][C@]12C[C@@H](O)C3C4CCC([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O
InChI Identifier
InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18?,19?,20?,21-,22+,24?,25+,26-/m1/s1
InChI KeyLKTXOQJJFLAZRW-XVBIMYNNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroid glucuronide conjugates
Alternative Parents
Substituents
  • Steroid-glucuronide-skeleton
  • Dihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • 7-hydroxysteroid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Pyran
  • Oxane
  • Monosaccharide
  • Cyclic alcohol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
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 Solubility0.077 g/LALOGPS
logP-0.94ALOGPS
logP-2ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)-1.7ChemAxon
pKa (Strongest Basic)0.28ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area187.53 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity142.19 m³·mol⁻¹ChemAxon
Polarizability63.02 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
DeepCCS[M-2H]-276.61630932474
DeepCCS[M+Na]+251.06430932474
AllCCS[M+H]+230.732859911
AllCCS[M+H-H2O]+229.832859911
AllCCS[M+NH4]+231.632859911
AllCCS[M+Na]+231.832859911
AllCCS[M-H]-223.632859911
AllCCS[M+Na-2H]-226.832859911
AllCCS[M+HCOO]-230.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Taurocholic acid 3-sulfate[H][C@]12C[C@@H](O)C3C4CCC([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O5751.3Standard polar33892256
Taurocholic acid 3-sulfate[H][C@]12C[C@@H](O)C3C4CCC([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O4084.3Standard non polar33892256
Taurocholic acid 3-sulfate[H][C@]12C[C@@H](O)C3C4CCC([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O5086.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Taurocholic acid 3-sulfate,1TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4704.4Semi standard non polar33892256
Taurocholic acid 3-sulfate,1TMS,isomer #2C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O4677.6Semi standard non polar33892256
Taurocholic acid 3-sulfate,1TMS,isomer #3C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O4859.4Semi standard non polar33892256
Taurocholic acid 3-sulfate,1TMS,isomer #4C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4827.9Semi standard non polar33892256
Taurocholic acid 3-sulfate,1TMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O4738.2Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4594.3Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TMS,isomer #10C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4713.6Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TMS,isomer #2C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4725.2Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TMS,isomer #3C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4687.6Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TMS,isomer #4C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4611.0Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TMS,isomer #5C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O4703.5Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TMS,isomer #6C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4660.0Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TMS,isomer #7C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O4591.3Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TMS,isomer #8C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4836.4Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TMS,isomer #9C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O4806.1Semi standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4610.3Semi standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5021.6Standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5813.6Standard polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #10C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4756.2Semi standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #10C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5183.0Standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #10C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5956.5Standard polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #2C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4555.6Semi standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #2C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5038.3Standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #2C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5845.0Standard polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #3C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4493.4Semi standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #3C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5116.5Standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #3C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5913.3Standard polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #4C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4670.9Semi standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #4C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5079.4Standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #4C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5882.2Standard polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4660.1Semi standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5133.6Standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5971.8Standard polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #6C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4545.1Semi standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #6C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5167.0Standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #6C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5975.1Standard polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #7C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4647.2Semi standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #7C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5068.5Standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #7C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5813.5Standard polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #8C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O4639.6Semi standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #8C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O5122.8Standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #8C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O5900.8Standard polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #9C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4533.4Semi standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #9C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5154.9Standard non polar33892256
Taurocholic acid 3-sulfate,3TMS,isomer #9C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5903.4Standard polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4553.6Semi standard non polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5167.4Standard non polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5555.3Standard polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #2C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C4551.4Semi standard non polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #2C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5230.1Standard non polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #2C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C5608.8Standard polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #3C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4451.8Semi standard non polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #3C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5264.3Standard non polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #3C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5614.8Standard polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #4C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4595.8Semi standard non polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #4C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5286.9Standard non polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #4C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C5722.4Standard polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O4577.2Semi standard non polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5277.2Standard non polar33892256
Taurocholic acid 3-sulfate,4TMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O5649.2Standard polar33892256
Taurocholic acid 3-sulfate,1TBDMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C4937.9Semi standard non polar33892256
Taurocholic acid 3-sulfate,1TBDMS,isomer #2C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O4910.0Semi standard non polar33892256
Taurocholic acid 3-sulfate,1TBDMS,isomer #3C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O5077.7Semi standard non polar33892256
Taurocholic acid 3-sulfate,1TBDMS,isomer #4C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O5044.1Semi standard non polar33892256
Taurocholic acid 3-sulfate,1TBDMS,isomer #5C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O5011.5Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #1C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C5059.8Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #10C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O5173.9Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #2C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C5179.0Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #3C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C5121.4Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #4C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C5081.2Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #5C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O5154.3Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #6C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O5097.3Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #7C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O5060.9Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #8C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O5283.6Semi standard non polar33892256
Taurocholic acid 3-sulfate,2TBDMS,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(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O5288.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gc0-0156290000-44d206389b2fdd75e4952017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (1 TMS) - 70eV, Positivesplash10-0uxr-2017329000-8cec864e79df15ac12b72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS ("Taurocholic acid 3-sulfate,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 10V, Positive-QTOFsplash10-004i-0200590000-1ea1283870fd76cdfff22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 20V, Positive-QTOFsplash10-057j-1701920000-080dde21bbe7e7c279e52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 40V, Positive-QTOFsplash10-004l-6803920000-1880757f4111100bf8c22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 10V, Negative-QTOFsplash10-0006-2000390000-2d4944cc4735fb3985712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 20V, Negative-QTOFsplash10-000t-5300970000-38c7359d7957cf3c56922017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 40V, Negative-QTOFsplash10-0089-9501300000-b30f90843c07724ff22f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 10V, Positive-QTOFsplash10-002b-0000190000-a0dfb668eac941bf8ce12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 20V, Positive-QTOFsplash10-054k-4920560000-f6211de922794e5c8c8b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 40V, Positive-QTOFsplash10-02ar-4495200000-71f16b20f8b848259f9a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 10V, Negative-QTOFsplash10-0006-0000090000-7867a8da40ba0878afce2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 20V, Negative-QTOFsplash10-0006-1000090000-0bf81ac66ff94d5943d22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 40V, Negative-QTOFsplash10-001i-9120030000-115e4e45bc7a09940bc62021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023026
KNApSAcK IDNot Available
Chemspider ID13628368
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6714
PubChem Compound21252309
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. Goto J, Kato H, Saruta Y, Nambara T: Studies on steroids. CLXX. Separation and determination of bile acid 3-sulfates in human bile by high-performance liquid chromatography. J Chromatogr. 1981 Nov 13;226(1):13-24. [PubMed:7320139 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]