Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:58 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002581

Secondary Accession Numbers

HMDB02581

Metabolite Identification

Common Name

Taurocholic acid 3-sulfate

Description

Taurocholic 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

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

  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

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

  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

$$$$

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

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

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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Taurocholate 3-sulfate	Generator
Taurocholate 3-sulphate	Generator
Taurocholic acid 3-sulfuric acid	Generator
Taurocholic acid 3-sulphuric acid	Generator
3-Sulfocholyltaurine	HMDB
Taurocholic acid 3-sulphate	HMDB
Taurocholic acid 3a-sulfate	HMDB
Taurocholic acid 3a-sulphate	HMDB
(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)pentanimidate	Generator, 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)pentanimidate	Generator, 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 acid	Generator, HMDB

Chemical Formula

C₂₆H₄₅NO₁₀S₂

Average Molecular Weight

595.766

Monoisotopic Molecular Weight

595.248488045

IUPAC Name

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

Traditional Name

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

CAS Registry Number

67030-62-0

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 Key

LKTXOQJJFLAZRW-XVBIMYNNSA-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
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
12-hydroxysteroid
Hydroxysteroid
7-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
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Organosulfur compound
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	0.077 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	-2	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	0.28	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	142.19 m³·mol⁻¹	ChemAxon
Polarizability	63.02 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]-	276.616	30932474
DeepCCS	[M+Na]+	251.064	30932474
AllCCS	[M+H]+	230.7	32859911
AllCCS	[M+H-H2O]+	229.8	32859911
AllCCS	[M+NH4]+	231.6	32859911
AllCCS	[M+Na]+	231.8	32859911
AllCCS	[M-H]-	223.6	32859911
AllCCS	[M+Na-2H]-	226.8	32859911
AllCCS	[M+HCOO]-	230.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
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	5751.3	Standard polar	33892256
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	4084.3	Standard non polar	33892256
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	5086.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Taurocholic acid 3-sulfate,1TMS,isomer #1	C[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	4704.4	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,1TMS,isomer #2	C[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	4677.6	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,1TMS,isomer #3	C[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	4859.4	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,1TMS,isomer #4	C[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	4827.9	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,1TMS,isomer #5	C[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	4738.2	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TMS,isomer #1	C[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)C	4594.3	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TMS,isomer #10	C[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	4713.6	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TMS,isomer #2	C[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)C	4725.2	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TMS,isomer #3	C[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)C	4687.6	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TMS,isomer #4	C[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)C	4611.0	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TMS,isomer #5	C[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	4703.5	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TMS,isomer #6	C[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	4660.0	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TMS,isomer #7	C[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	4591.3	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TMS,isomer #8	C[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	4836.4	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TMS,isomer #9	C[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	4806.1	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #1	C[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)C	4610.3	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #1	C[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)C	5021.6	Standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #1	C[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)C	5813.6	Standard polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #10	C[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	4756.2	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #10	C[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	5183.0	Standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #10	C[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	5956.5	Standard polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #2	C[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)C	4555.6	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #2	C[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)C	5038.3	Standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #2	C[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)C	5845.0	Standard polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #3	C[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)C	4493.4	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #3	C[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)C	5116.5	Standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #3	C[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)C	5913.3	Standard polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #4	C[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)C	4670.9	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #4	C[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)C	5079.4	Standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #4	C[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)C	5882.2	Standard polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #5	C[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)C	4660.1	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #5	C[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)C	5133.6	Standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #5	C[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)C	5971.8	Standard polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #6	C[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)C	4545.1	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #6	C[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)C	5167.0	Standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #6	C[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)C	5975.1	Standard polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #7	C[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	4647.2	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #7	C[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	5068.5	Standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #7	C[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	5813.5	Standard polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #8	C[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	4639.6	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #8	C[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	5122.8	Standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #8	C[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	5900.8	Standard polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #9	C[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	4533.4	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #9	C[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	5154.9	Standard non polar	33892256
Taurocholic acid 3-sulfate,3TMS,isomer #9	C[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	5903.4	Standard polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #1	C[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)C	4553.6	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #1	C[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)C	5167.4	Standard non polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #1	C[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)C	5555.3	Standard polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #2	C[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)C	4551.4	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #2	C[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)C	5230.1	Standard non polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #2	C[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)C	5608.8	Standard polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #3	C[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)C	4451.8	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #3	C[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)C	5264.3	Standard non polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #3	C[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)C	5614.8	Standard polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #4	C[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)C	4595.8	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #4	C[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)C	5286.9	Standard non polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #4	C[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)C	5722.4	Standard polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #5	C[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]3O	4577.2	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #5	C[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]3O	5277.2	Standard non polar	33892256
Taurocholic acid 3-sulfate,4TMS,isomer #5	C[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]3O	5649.2	Standard polar	33892256
Taurocholic acid 3-sulfate,1TBDMS,isomer #1	C[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)C	4937.9	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,1TBDMS,isomer #2	C[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	4910.0	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,1TBDMS,isomer #3	C[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	5077.7	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,1TBDMS,isomer #4	C[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	5044.1	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,1TBDMS,isomer #5	C[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	5011.5	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #1	C[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)C	5059.8	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #10	C[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]3O	5173.9	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #2	C[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)C	5179.0	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #3	C[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)C	5121.4	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #4	C[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)C	5081.2	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #5	C[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]3O	5154.3	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #6	C[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]3O	5097.3	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #7	C[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]3O	5060.9	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #8	C[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]3O	5283.6	Semi standard non polar	33892256
Taurocholic acid 3-sulfate,2TBDMS,isomer #9	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O	5288.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gc0-0156290000-44d206389b2fdd75e495	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (1 TMS) - 70eV, Positive	splash10-0uxr-2017329000-8cec864e79df15ac12b7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS ("Taurocholic acid 3-sulfate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurocholic acid 3-sulfate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	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 - Taurocholic acid 3-sulfate 10V, Positive-QTOF	splash10-004i-0200590000-1ea1283870fd76cdfff2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 20V, Positive-QTOF	splash10-057j-1701920000-080dde21bbe7e7c279e5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 40V, Positive-QTOF	splash10-004l-6803920000-1880757f4111100bf8c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 10V, Negative-QTOF	splash10-0006-2000390000-2d4944cc4735fb398571	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 20V, Negative-QTOF	splash10-000t-5300970000-38c7359d7957cf3c5692	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 40V, Negative-QTOF	splash10-0089-9501300000-b30f90843c07724ff22f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 10V, Positive-QTOF	splash10-002b-0000190000-a0dfb668eac941bf8ce1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 20V, Positive-QTOF	splash10-054k-4920560000-f6211de922794e5c8c8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 40V, Positive-QTOF	splash10-02ar-4495200000-71f16b20f8b848259f9a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 10V, Negative-QTOF	splash10-0006-0000090000-7867a8da40ba0878afce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 20V, Negative-QTOF	splash10-0006-1000090000-0bf81ac66ff94d5943d2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurocholic acid 3-sulfate 40V, Negative-QTOF	splash10-001i-9120030000-115e4e45bc7a09940bc6	2021-09-25	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

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023029

KNApSAcK ID

Not Available

Chemspider ID

13628368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6714

PubChem Compound

53477754

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

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 ]
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 ]

Showing metabocard for Taurocholic acid 3-sulfate (HMDB0002581)

MOL for HMDB0002581 (Taurocholic acid 3-sulfate)

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

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

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

PDB for HMDB0002581 (Taurocholic acid 3-sulfate)

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

SMILES for HMDB0002581 (Taurocholic acid 3-sulfate)

INCHI for HMDB0002581 (Taurocholic acid 3-sulfate)

Structure for HMDB0002581 (Taurocholic acid 3-sulfate)

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra