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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:07 UTC

HMDB ID

HMDB0000922

Secondary Accession Numbers

HMDB00922

Metabolite Identification

Common Name

Taurallocholic acid

Description

Taurallocholic acid, also known as taurallocholate, 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. 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. Taurallocholic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Taurallocholic acid is an ethanesulfonic acid derivative of cholane.

Structure

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

  Mrv1652303062020122D          

 40 43  0  0  0  0            999 V2000
 9998.9356 9997.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.933510001.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6527 9997.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7951 9997.3027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7951 9999.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5078 9998.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.220610001.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9335 9998.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2206 9999.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0809 9999.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3664 9998.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3664 9998.1313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.0809 9997.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.221010000.6158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.506510000.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5065 9999.3782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.2210 9998.9658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.7934 9998.9565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.7934 9998.1314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.5079 9997.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.7201 9999.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2049 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.720110000.4582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.720110001.2832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.434010001.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.149710001.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.863410001.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.579010001.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.292610001.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.008210001.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.724010001.6957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10005.136410002.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.311510002.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.439610001.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.863410002.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.005410001.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.434010000.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 12  3  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21  1  1  6  0  0  0
 13 19  1  0  0  0  0
 19  4  1  6  0  0  0
 10 18  1  0  0  0  0
 18  5  1  1  0  0  0
 14  7  1  6  0  0  0
 16 18  1  0  0  0  0
 16  6  1  6  0  0  0
 21 17  1  0  0  0  0
 17  9  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  6  0  0  0
 27 28  1  0  0  0  0
 27 39  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 38  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 17 23  1  0  0  0  0
 23  8  1  6  0  0  0
 14 22  1  0  0  0  0
 22  2  1  1  0  0  0
M  END

HMDB0000922
     RDKit          3D
Taurallocholic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    2.6179    0.7571   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -0.5732   -1.2202 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1527   -1.0004   -2.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -1.2481   -2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288   -0.2281   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    0.9909   -1.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166   -0.6228   -1.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    0.3466   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    1.1932    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5447    2.3722    0.7580 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.7953    1.6478    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    3.2012    1.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9324    3.3600   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -0.7265   -1.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4800   -2.0738   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.1287   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -1.0211   -1.1610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5493   -1.0363   -0.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3867   -0.0811    0.8110 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5617    0.3690    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927   -0.9772   -0.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1510   -2.3865    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5133   -0.1572    2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072    2.0188    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3664    2.5244    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4172    1.7041    1.7282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6675    2.1918    1.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726    0.2527    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870    0.0499    0.4976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9298   -1.3731    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -1.3928   -1.0477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1387   -0.3747   -1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    1.3249   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.4906   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    0.7865    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -1.3243   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818   -0.1615   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -1.8709   -2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -1.6497   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498   -2.1704   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190   -1.6317   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7287   -0.1221   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591    0.5317    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    1.6891    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.2549   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    0.0616   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -2.0057   -3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -2.9347   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.8628   -3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -3.1122   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.0636   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -1.6516    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    0.9529   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    1.7143   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    1.6270    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.7118    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.4291    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -3.1478   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -2.6526    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -2.3670    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803   -1.2334    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    0.3588    2.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4181   -0.0069    3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    2.6700    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    2.2299    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430    3.5692    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057    2.6442   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    1.8234    2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3153    1.4583    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1691   -0.0614    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433   -0.4014    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    0.6661   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8884   -1.6963   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2613   -0.7682   -2.8477 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
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  7  8  1  0
  8  9  1  0
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  2 14  1  0
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 32 25  1  0
 23 17  1  0
 34 18  1  0
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 31 74  1  0
 31 75  1  0
 32 76  1  6
 33 77  1  0
 33 78  1  0
 34 79  1  6
 35 80  1  0
M  END

  Mrv1652303062020122D          

 40 43  0  0  0  0            999 V2000
 9998.9356 9997.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.933510001.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6527 9997.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7951 9997.3027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7951 9999.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5078 9998.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.220610001.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9335 9998.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2206 9999.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0809 9999.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3664 9998.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3664 9998.1313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.0809 9997.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.221010000.6158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.506510000.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5065 9999.3782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.2210 9998.9658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.7934 9998.9565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9998.935510000.2032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 9999.7201 9999.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2049 9999.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.720110000.4582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.720110001.2832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.434010001.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.149710001.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.863410001.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.579010001.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.292610001.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.008210001.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.724010001.6957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10005.136410002.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.311510002.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.439610001.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.863410002.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.005410001.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.434010000.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 12  3  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  1  1  6  0  0  0
 13 19  1  0  0  0  0
 19  4  1  6  0  0  0
 10 18  1  0  0  0  0
 18  5  1  1  0  0  0
 14  7  1  6  0  0  0
 16 18  1  0  0  0  0
 16  6  1  6  0  0  0
 21 17  1  0  0  0  0
 17  9  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  6  0  0  0
 27 28  1  0  0  0  0
 27 39  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 38  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 17 23  1  0  0  0  0
 23  8  1  6  0  0  0
 14 22  1  0  0  0  0
 22  2  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0000922

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
WBWWGRHZICKQGZ-FETCCXJJSA-N

> <FORMULA>
C26H45NO7S

> <MOLECULAR_WEIGHT>
515.71

> <EXACT_MASS>
515.291673967

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.61630732845886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.2443067183096018

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.402104140110847

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8802770884096516

> <JCHEM_PKA_STRONGEST_BASIC>
-0.053328131348413965

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
132.19449999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000922
     RDKit          3D
Taurallocholic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    2.6179    0.7571   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -0.5732   -1.2202 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1527   -1.0004   -2.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -1.2481   -2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288   -0.2281   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    0.9909   -1.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166   -0.6228   -1.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    0.3466   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    1.1932    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5447    2.3722    0.7580 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.7953    1.6478    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    3.2012    1.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9324    3.3600   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -0.7265   -1.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4800   -2.0738   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.1287   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -1.0211   -1.1610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5493   -1.0363   -0.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7340    0.4250    0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3988    1.0293    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -0.0811    0.8110 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5617    0.3690    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927   -0.9772   -0.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1510   -2.3865    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    0.5649    1.1445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5133   -0.1572    2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072    2.0188    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3664    2.5244    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4172    1.7041    1.7282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6675    2.1918    1.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726    0.2527    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870    0.0499    0.4976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9298   -1.3731    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -1.3928   -1.0477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1387   -0.3747   -1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    1.3249   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.4906   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    0.7865    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -1.3243   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818   -0.1615   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -1.8709   -2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -1.6497   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498   -2.1704   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190   -1.6317   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018    0.9716   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287   -0.1221   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591    0.5317    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    1.6891    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.2549   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    0.0616   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -2.0057   -3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -2.9347   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.8628   -3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -3.1122   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.0636   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -1.6516    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    0.9529   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    1.7143   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    1.6270    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.7118    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.4291    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -3.1478   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -2.6526    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -2.3670    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803   -1.2334    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    0.3588    2.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4181   -0.0069    3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    2.6700    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    2.2299    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430    3.5692    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057    2.6442   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    1.8234    2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3153    1.4583    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1691   -0.0614    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433   -0.4014    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    0.6661   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8884   -1.6963   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218   -1.9986    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882   -2.3863   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613   -0.7682   -2.8477 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  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 23 14  1  0
 32 25  1  0
 23 17  1  0
 34 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 14 50  1  6
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  6
 18 56  1  1
 19 57  1  6
 20 58  1  0
 20 59  1  0
 21 60  1  1
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  1
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  6
 33 77  1  0
 33 78  1  0
 34 79  1  6
 35 80  1  0
M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  O   UNK     0    8664.6808662.404   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8664.6768668.598   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8656.6858662.404   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8660.6848661.632   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0    8660.6848666.265   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0    8662.0158663.960   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0    8663.3458669.372   0.000  0.00  0.00           O+0
HETATM    8  H   UNK     0    8664.6768663.960   0.000  0.00  0.00           H+0
HETATM    9  H   UNK     0    8663.3458666.265   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0    8659.3518665.489   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8658.0178664.719   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8658.0178663.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8659.3518662.409   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.3468667.816   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.0128667.046   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8662.0128665.506   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.3468664.736   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8660.6818664.719   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8660.6818663.179   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8662.0158662.409   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8663.3488663.179   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8664.6808667.046   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8664.6798665.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8666.1448665.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8667.0498666.276   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8666.1448667.522   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8666.1448669.062   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8667.4778669.832   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8668.8138669.062   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8670.1458669.832   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0    8671.4818669.062   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0    8672.8138669.832   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8674.1498669.062   0.000  0.00  0.00           C+0
HETATM   34  S   UNK     0    8675.4858669.832   0.000  0.00  0.00           S+0
HETATM   35  O   UNK     0    8676.2558671.168   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0    8674.7158671.168   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0    8676.8218669.062   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0    8670.1458671.372   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0    8664.8108669.832   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0    8667.4778668.292   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   12                                                            
CONECT    4   19                                                            
CONECT    5   18                                                            
CONECT    6   16                                                            
CONECT    7   14                                                            
CONECT    8   23                                                            
CONECT    9   17                                                            
CONECT   10   11   18                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13    3                                                  
CONECT   13   12   19                                                       
CONECT   14   15    7   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18    6                                             
CONECT   17   16   21    9   23                                             
CONECT   18   19   10    5   16                                             
CONECT   19   18   20   13    4                                             
CONECT   20   19   21                                                       
CONECT   21   20    1   17                                                  
CONECT   22   23   26   14    2                                             
CONECT   23   22   24   17    8                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   27   40   22   25                                             
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   30                                                            
CONECT   39   27                                                            
CONECT   40   26                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0000922
HETATM    1  C1  UNL     1       2.618   0.757  -0.647  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.258  -0.573  -1.220  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.153  -1.000  -2.317  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.567  -1.248  -2.104  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.529  -0.228  -1.718  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.306   0.991  -1.810  1.00  0.00           O  
HETATM    7  N1  UNL     1       6.817  -0.623  -1.197  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.781   0.347  -0.801  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.273   1.193   0.322  1.00  0.00           C  
HETATM   10  S1  UNL     1       8.545   2.372   0.758  1.00  0.00           S  
HETATM   11  O2  UNL     1       9.795   1.648   1.150  1.00  0.00           O  
HETATM   12  O3  UNL     1       8.032   3.201   1.884  1.00  0.00           O  
HETATM   13  O4  UNL     1       8.932   3.360  -0.546  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.814  -0.726  -1.417  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.480  -2.074  -2.142  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.046  -2.129  -2.066  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.368  -1.021  -1.161  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.549  -1.036  -0.323  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.734   0.425   0.122  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.399   1.029   0.480  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.387  -0.081   0.811  1.00  0.00           C  
HETATM   22  O5  UNL     1       0.562   0.369   1.677  1.00  0.00           O  
HETATM   23  C16 UNL     1      -0.093  -0.977  -0.271  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.151  -2.387   0.285  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.796   0.565   1.145  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.513  -0.157   2.433  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.007   2.019   1.443  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.366   2.524   1.052  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.417   1.704   1.728  1.00  0.00           C  
HETATM   30  O6  UNL     1      -7.667   2.192   1.310  1.00  0.00           O  
HETATM   31  C23 UNL     1      -6.273   0.253   1.381  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.087   0.050   0.498  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.930  -1.373   0.037  1.00  0.00           C  
HETATM   34  C26 UNL     1      -3.841  -1.393  -1.048  1.00  0.00           C  
HETATM   35  O7  UNL     1      -4.139  -0.375  -1.929  1.00  0.00           O  
HETATM   36  H1  UNL     1       1.675   1.325  -0.314  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.928   1.491  -1.475  1.00  0.00           H  
HETATM   38  H3  UNL     1       3.406   0.787   0.093  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.502  -1.324  -0.327  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.082  -0.161  -3.104  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.743  -1.871  -2.904  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.973  -1.650  -3.110  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.750  -2.170  -1.453  1.00  0.00           H  
HETATM   44  H9  UNL     1       7.019  -1.632  -1.119  1.00  0.00           H  
HETATM   45  H10 UNL     1       8.102   0.972  -1.670  1.00  0.00           H  
HETATM   46  H11 UNL     1       8.729  -0.122  -0.441  1.00  0.00           H  
HETATM   47  H12 UNL     1       7.159   0.532   1.216  1.00  0.00           H  
HETATM   48  H13 UNL     1       6.348   1.689   0.058  1.00  0.00           H  
HETATM   49  H14 UNL     1       8.520   4.255  -0.432  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.411   0.062  -2.062  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.791  -2.006  -3.206  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.865  -2.935  -1.596  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.427  -1.863  -3.104  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.456  -3.112  -1.870  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.280  -0.064  -1.772  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.426  -1.652   0.578  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.079   0.953  -0.801  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.003   1.714  -0.297  1.00  0.00           H  
HETATM   59  H24 UNL     1      -1.502   1.627   1.408  1.00  0.00           H  
HETATM   60  H25 UNL     1      -1.057  -0.712   1.540  1.00  0.00           H  
HETATM   61  H26 UNL     1       1.032  -0.429   2.059  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.494  -3.148  -0.146  1.00  0.00           H  
HETATM   63  H28 UNL     1       1.219  -2.653   0.340  1.00  0.00           H  
HETATM   64  H29 UNL     1      -0.158  -2.367   1.386  1.00  0.00           H  
HETATM   65  H30 UNL     1      -3.380  -1.233   2.332  1.00  0.00           H  
HETATM   66  H31 UNL     1      -2.691   0.359   2.956  1.00  0.00           H  
HETATM   67  H32 UNL     1      -4.418  -0.007   3.089  1.00  0.00           H  
HETATM   68  H33 UNL     1      -3.238   2.670   0.964  1.00  0.00           H  
HETATM   69  H34 UNL     1      -3.900   2.230   2.547  1.00  0.00           H  
HETATM   70  H35 UNL     1      -5.443   3.569   1.472  1.00  0.00           H  
HETATM   71  H36 UNL     1      -5.506   2.644  -0.036  1.00  0.00           H  
HETATM   72  H37 UNL     1      -6.287   1.823   2.824  1.00  0.00           H  
HETATM   73  H38 UNL     1      -8.315   1.458   1.156  1.00  0.00           H  
HETATM   74  H39 UNL     1      -7.169  -0.061   0.803  1.00  0.00           H  
HETATM   75  H40 UNL     1      -6.243  -0.401   2.272  1.00  0.00           H  
HETATM   76  H41 UNL     1      -5.219   0.666  -0.429  1.00  0.00           H  
HETATM   77  H42 UNL     1      -5.888  -1.696  -0.386  1.00  0.00           H  
HETATM   78  H43 UNL     1      -4.622  -1.999   0.902  1.00  0.00           H  
HETATM   79  H44 UNL     1      -3.788  -2.386  -1.497  1.00  0.00           H  
HETATM   80  H45 UNL     1      -4.261  -0.768  -2.848  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   14   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    6    7
CONECT    7    8   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   49
CONECT   14   15   23   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   23   55
CONECT   18   19   34   56
CONECT   19   20   25   57
CONECT   20   21   58   59
CONECT   21   22   23   60
CONECT   22   61
CONECT   23   24
CONECT   24   62   63   64
CONECT   25   26   27   32
CONECT   26   65   66   67
CONECT   27   28   68   69
CONECT   28   29   70   71
CONECT   29   30   31   72
CONECT   30   73
CONECT   31   32   74   75
CONECT   32   33   76
CONECT   33   34   77   78
CONECT   34   35   79
CONECT   35   80
END

HMDB0000922
     RDKit          3D
Taurallocholic acid
 80 83  0  0  0  0  0  0  0  0999 V2000
    2.6179    0.7571   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -0.5732   -1.2202 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1527   -1.0004   -2.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -1.2481   -2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288   -0.2281   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    0.9909   -1.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166   -0.6228   -1.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    0.3466   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    1.1932    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5447    2.3722    0.7580 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.7953    1.6478    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    3.2012    1.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9324    3.3600   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -0.7265   -1.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4800   -2.0738   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.1287   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -1.0211   -1.1610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5493   -1.0363   -0.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7340    0.4250    0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3988    1.0293    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -0.0811    0.8110 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5617    0.3690    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927   -0.9772   -0.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1510   -2.3865    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    0.5649    1.1445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5133   -0.1572    2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072    2.0188    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3664    2.5244    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4172    1.7041    1.7282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6675    2.1918    1.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726    0.2527    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870    0.0499    0.4976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9298   -1.3731    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -1.3928   -1.0477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1387   -0.3747   -1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    1.3249   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.4906   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    0.7865    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -1.3243   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818   -0.1615   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -1.8709   -2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -1.6497   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498   -2.1704   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190   -1.6317   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018    0.9716   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287   -0.1221   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591    0.5317    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    1.6891    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.2549   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    0.0616   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -2.0057   -3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -2.9347   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.8628   -3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -3.1122   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.0636   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -1.6516    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    0.9529   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    1.7143   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    1.6270    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.7118    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.4291    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -3.1478   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -2.6526    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -2.3670    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803   -1.2334    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    0.3588    2.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4181   -0.0069    3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    2.6700    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    2.2299    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430    3.5692    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057    2.6442   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    1.8234    2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3153    1.4583    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1691   -0.0614    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433   -0.4014    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    0.6661   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8884   -1.6963   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218   -1.9986    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882   -2.3863   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613   -0.7682   -2.8477 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  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 23 14  1  0
 32 25  1  0
 23 17  1  0
 34 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 14 50  1  6
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  6
 18 56  1  1
 19 57  1  6
 20 58  1  0
 20 59  1  0
 21 60  1  1
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  1
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  6
 33 77  1  0
 33 78  1  0
 34 79  1  6
 35 80  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Taurallocholate	Generator

Chemical Formula

C₂₆H₄₅NO₇S

Average Molecular Weight

515.71

Monoisotopic Molecular Weight

515.291673967

IUPAC Name

2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

Traditional Name

2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethanesulfonic acid

CAS Registry Number

59005-70-8

SMILES

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

InChI Identifier

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

InChI Key

WBWWGRHZICKQGZ-FETCCXJJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Taurinated bile acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0000922)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0000922)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000922)

Source

Endogenous

Endogenous (HMDB: HMDB0000922)

Animal

Animal (HMDB: HMDB0000922)

Exogenous

Food

Food (HMDB: HMDB0000922)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0000922)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000922)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000922)

Lipid metabolism pathway (HMDB: HMDB0000922)

Cellular process

Cell signaling (HMDB: HMDB0000922)

Biochemical process

Lipid transport (HMDB: HMDB0000922)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0000922)

Molecular messenger

Hormone (HMDB: HMDB0000922)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000922)

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	0.79	ALOGPS
logP	-0.24	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-0.88	ChemAxon
pKa (Strongest Basic)	-0.053	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	132.19 m³·mol⁻¹	ChemAxon
Polarizability	57.62 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]-	248.208	30932474
DeepCCS	[M+Na]+	222.323	30932474
AllCCS	[M+H]+	221.0	32859911
AllCCS	[M+H-H2O]+	219.7	32859911
AllCCS	[M+NH4]+	222.2	32859911
AllCCS	[M+Na]+	222.5	32859911
AllCCS	[M-H]-	213.0	32859911
AllCCS	[M+Na-2H]-	215.5	32859911
AllCCS	[M+HCOO]-	218.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Taurallocholic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O	5456.6	Standard polar	33892256
Taurallocholic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O	4187.3	Standard non polar	33892256
Taurallocholic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O	4772.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Taurallocholic acid,1TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C	4179.1	Semi standard non polar	33892256
Taurallocholic acid,1TMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O	4303.3	Semi standard non polar	33892256
Taurallocholic acid,1TMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	4263.1	Semi standard non polar	33892256
Taurallocholic acid,1TMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	4404.5	Semi standard non polar	33892256
Taurallocholic acid,1TMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	4295.1	Semi standard non polar	33892256
Taurallocholic acid,2TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C	4119.4	Semi standard non polar	33892256
Taurallocholic acid,2TMS,isomer #10	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	4379.6	Semi standard non polar	33892256
Taurallocholic acid,2TMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4141.6	Semi standard non polar	33892256
Taurallocholic acid,2TMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C	4216.6	Semi standard non polar	33892256
Taurallocholic acid,2TMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C	4103.9	Semi standard non polar	33892256
Taurallocholic acid,2TMS,isomer #5	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O	4181.6	Semi standard non polar	33892256
Taurallocholic acid,2TMS,isomer #6	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O	4359.2	Semi standard non polar	33892256
Taurallocholic acid,2TMS,isomer #7	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O	4248.7	Semi standard non polar	33892256
Taurallocholic acid,2TMS,isomer #8	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	4304.0	Semi standard non polar	33892256
Taurallocholic acid,2TMS,isomer #9	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	4184.3	Semi standard non polar	33892256
Taurallocholic acid,3TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4087.3	Semi standard non polar	33892256
Taurallocholic acid,3TMS,isomer #10	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	4239.7	Semi standard non polar	33892256
Taurallocholic acid,3TMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C	4164.5	Semi standard non polar	33892256
Taurallocholic acid,3TMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C	4054.4	Semi standard non polar	33892256
Taurallocholic acid,3TMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4180.1	Semi standard non polar	33892256
Taurallocholic acid,3TMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4069.1	Semi standard non polar	33892256
Taurallocholic acid,3TMS,isomer #6	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C	4170.4	Semi standard non polar	33892256
Taurallocholic acid,3TMS,isomer #7	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O	4209.1	Semi standard non polar	33892256
Taurallocholic acid,3TMS,isomer #8	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O	4106.4	Semi standard non polar	33892256
Taurallocholic acid,3TMS,isomer #9	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O	4299.9	Semi standard non polar	33892256
Taurallocholic acid,4TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4118.0	Semi standard non polar	33892256
Taurallocholic acid,4TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4654.9	Standard non polar	33892256
Taurallocholic acid,4TMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4734.5	Standard polar	33892256
Taurallocholic acid,4TMS,isomer #2	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4033.4	Semi standard non polar	33892256
Taurallocholic acid,4TMS,isomer #2	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4666.6	Standard non polar	33892256
Taurallocholic acid,4TMS,isomer #2	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4770.6	Standard polar	33892256
Taurallocholic acid,4TMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C	4132.0	Semi standard non polar	33892256
Taurallocholic acid,4TMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C	4752.4	Standard non polar	33892256
Taurallocholic acid,4TMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C	4721.7	Standard polar	33892256
Taurallocholic acid,4TMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4146.3	Semi standard non polar	33892256
Taurallocholic acid,4TMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4742.5	Standard non polar	33892256
Taurallocholic acid,4TMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4774.7	Standard polar	33892256
Taurallocholic acid,4TMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O	4165.2	Semi standard non polar	33892256
Taurallocholic acid,4TMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O	4736.0	Standard non polar	33892256
Taurallocholic acid,4TMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O	4697.5	Standard polar	33892256
Taurallocholic acid,5TMS,isomer #1	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4100.9	Semi standard non polar	33892256
Taurallocholic acid,5TMS,isomer #1	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4861.3	Standard non polar	33892256
Taurallocholic acid,5TMS,isomer #1	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C	4555.7	Standard polar	33892256
Taurallocholic acid,1TBDMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4386.3	Semi standard non polar	33892256
Taurallocholic acid,1TBDMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O	4518.0	Semi standard non polar	33892256
Taurallocholic acid,1TBDMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	4463.2	Semi standard non polar	33892256
Taurallocholic acid,1TBDMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	4607.1	Semi standard non polar	33892256
Taurallocholic acid,1TBDMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	4569.9	Semi standard non polar	33892256
Taurallocholic acid,2TBDMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4539.7	Semi standard non polar	33892256
Taurallocholic acid,2TBDMS,isomer #10	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	4848.1	Semi standard non polar	33892256
Taurallocholic acid,2TBDMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4559.2	Semi standard non polar	33892256
Taurallocholic acid,2TBDMS,isomer #3	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4632.6	Semi standard non polar	33892256
Taurallocholic acid,2TBDMS,isomer #4	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4589.8	Semi standard non polar	33892256
Taurallocholic acid,2TBDMS,isomer #5	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O	4595.2	Semi standard non polar	33892256
Taurallocholic acid,2TBDMS,isomer #6	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O	4800.5	Semi standard non polar	33892256
Taurallocholic acid,2TBDMS,isomer #7	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O	4727.0	Semi standard non polar	33892256
Taurallocholic acid,2TBDMS,isomer #8	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	4723.3	Semi standard non polar	33892256
Taurallocholic acid,2TBDMS,isomer #9	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	4658.1	Semi standard non polar	33892256
Taurallocholic acid,3TBDMS,isomer #1	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4692.2	Semi standard non polar	33892256
Taurallocholic acid,3TBDMS,isomer #10	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	4920.8	Semi standard non polar	33892256
Taurallocholic acid,3TBDMS,isomer #2	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4767.8	Semi standard non polar	33892256
Taurallocholic acid,3TBDMS,isomer #3	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4729.7	Semi standard non polar	33892256
Taurallocholic acid,3TBDMS,isomer #4	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4780.8	Semi standard non polar	33892256
Taurallocholic acid,3TBDMS,isomer #5	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4752.2	Semi standard non polar	33892256
Taurallocholic acid,3TBDMS,isomer #6	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4839.5	Semi standard non polar	33892256
Taurallocholic acid,3TBDMS,isomer #7	C[C@H](CCC(=O)NCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O	4813.5	Semi standard non polar	33892256
Taurallocholic acid,3TBDMS,isomer #8	C[C@H](CCC(=O)N(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O	4788.6	Semi standard non polar	33892256
Taurallocholic acid,3TBDMS,isomer #9	C[C@H](CCC(=O)N(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@H]3O	4981.2	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 - Taurallocholic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taurallocholic acid GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurallocholic acid 10V, Negative-QTOF	splash10-03di-0000090000-d68c9ca3005e974392a1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurallocholic acid 20V, Negative-QTOF	splash10-03di-0000290000-9e8ad12d9ed0573325ee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurallocholic acid 40V, Negative-QTOF	splash10-08gi-9611370000-418e9d594e1133ef4c39	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurallocholic acid 10V, Positive-QTOF	splash10-014j-0000960000-63ef33e78fe7fb53fa50	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurallocholic acid 20V, Positive-QTOF	splash10-053s-2313900000-ed6183639bce4a249fbe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taurallocholic acid 40V, Positive-QTOF	splash10-0kas-9324100000-4025c346648daf703d1c	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)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Gall Bladder
Intestine
Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022320

KNApSAcK ID

Not Available

Chemspider ID

28477171

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12359086

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

Shaw, Roger; Elliott, William H. Bile acids. LXI. Synthesis and properties of conjugates of 5a-bile acids. Lipids (1980), 15(10), 805-10.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Taurallocholic acid (HMDB0000922)

MOL for HMDB0000922 (Taurallocholic acid)

3D MOL for HMDB0000922 (Taurallocholic acid)

3D SDF for HMDB0000922 (Taurallocholic acid)

3D-SDF for HMDB0000922 (Taurallocholic acid)

PDB for HMDB0000922 (Taurallocholic acid)

3D PDB for HMDB0000922 (Taurallocholic acid)

SMILES for HMDB0000922 (Taurallocholic acid)

INCHI for HMDB0000922 (Taurallocholic acid)

Structure for HMDB0000922 (Taurallocholic acid)

3D Structure for HMDB0000922 (Taurallocholic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra