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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:04:19 UTC

Update Date

2021-09-26 23:14:33 UTC

HMDB ID

HMDB0257923

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid

Description

Taurocholic acid, also known as taurocholate, 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. Based on a literature review a significant number of articles have been published on Taurocholic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652305221920202D          

 35 38  0  0  0  0            999 V2000
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -3.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -2.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -1.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -5.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -4.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -4.6932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  4  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  0  0  0  0
 19  6  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25  2  1  0  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 10  1  4  0  0  0
 27 23  2  0  0  0  0
 28 17  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 35 11  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  2  0  0  0  0
 35 34  2  0  0  0  0
M  END

HMDB0257923
     RDKit          3D
2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic...
 80 83  0  0  0  0  0  0  0  0999 V2000
    2.6672    1.9795   -1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.0499   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    0.0613   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    0.6864    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5653   -0.4505    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602   -1.2278   -0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787   -0.6832    1.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961   -1.7907    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050   -1.4154    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9910   -0.0723    2.2106 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.3780    0.2832    1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493    1.1046    2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -0.5891    3.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    0.2665   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.6325   -2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -0.6234   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -0.1590   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    0.2058   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -0.8767   -2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -0.4041   -3.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -1.6681   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -1.1724    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7920   -1.6476    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651   -1.4891    2.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9335   -1.2296    2.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254   -0.3534    2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    0.7501    1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    0.3179    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787    0.8743   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192    0.7817   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    0.6167    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    1.3464    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    0.9270    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    0.9981   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.1679   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    3.0286   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    1.9842   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.7566   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.6123    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.5208   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4644    1.2203    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    1.3351   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -0.9184   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549   -2.1352    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929   -2.6656    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0377   -2.3060    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4466   -1.1922    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901    0.1945    4.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -0.4690    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -1.6938   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.3246   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -1.6439   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    0.0149   -3.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -0.9577   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    1.0633   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -1.6060   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -0.1588   -3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179   -2.7470   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732   -1.7459   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783   -1.6182    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   -2.7270    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6785   -1.1474    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9087   -1.3351    3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -0.7228    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1108    0.0793    3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243    1.6898    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    0.9617    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737    0.1242   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    1.5647   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2264    1.5168   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    1.9073   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -0.4153    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4491    2.6050   -1.6628 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  1  0
  5  7  2  3
  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
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
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 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 14  1  0
 34 17  1  0
 30 18  1  0
 28 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
M  END

  Mrv1652305221920202D          

 35 38  0  0  0  0            999 V2000
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -3.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -2.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -1.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -5.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -4.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -4.6932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  4  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  0  0  0  0
 19  6  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25  2  1  0  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 10  1  4  0  0  0
 27 23  2  0  0  0  0
 28 17  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 35 11  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  2  0  0  0  0
 35 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257923

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=NCCS(O)(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <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)

> <INCHI_KEY>
WBWWGRHZICKQGZ-UHFFFAOYSA-N

> <FORMULA>
C26H45NO7S

> <MOLECULAR_WEIGHT>
515.703

> <EXACT_MASS>
515.291673489

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.866399479186725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-sulfoethyl)-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanimidic acid

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
0.3408975405665377

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9882571249191536

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1986326917614374

> <JCHEM_PKA_STRONGEST_BASIC>
6.047451960426587

> <JCHEM_POLAR_SURFACE_AREA>
147.65

> <JCHEM_REFRACTIVITY>
132.71619999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-sulfoethyl)-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257923
     RDKit          3D
2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic...
 80 83  0  0  0  0  0  0  0  0999 V2000
    2.6672    1.9795   -1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.0499   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    0.0613   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    0.6864    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5653   -0.4505    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602   -1.2278   -0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787   -0.6832    1.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961   -1.7907    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050   -1.4154    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9910   -0.0723    2.2106 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.3780    0.2832    1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493    1.1046    2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -0.5891    3.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    0.2665   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.6325   -2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -0.6234   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -0.1590   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    0.2058   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -0.8767   -2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -0.4041   -3.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -1.6681   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -1.1724    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7920   -1.6476    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651   -1.4891    2.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9335   -1.2296    2.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254   -0.3534    2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    0.7501    1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    0.3179    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787    0.8743   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192    0.7817   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    0.6167    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    1.3464    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    0.9270    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    0.9981   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.1679   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    3.0286   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    1.9842   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.7566   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.6123    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.5208   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -0.6313    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    1.2203    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    1.3351   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -0.9184   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549   -2.1352    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929   -2.6656    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0377   -2.3060    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4466   -1.1922    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901    0.1945    4.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -0.4690    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -1.6938   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.3246   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -1.6439   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    0.0149   -3.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -0.9577   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    1.0633   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -1.6060   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -0.1588   -3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179   -2.7470   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732   -1.7459   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783   -1.6182    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   -2.7270    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6785   -1.1474    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679   -2.4149    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9087   -1.3351    3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -0.7228    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1108    0.0793    3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243    1.6898    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    0.9617    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737    0.1242   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    1.5647   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2264    1.5168   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    1.9073   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -0.4153    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    1.1989    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    2.4367    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    1.2062    2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    3.0034   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    1.9332   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    2.6050   -1.6628 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  1  0
  5  7  2  3
  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
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 14  1  0
 34 17  1  0
 30 18  1  0
 28 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.744   0.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.290   1.123   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.594   0.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.362  -0.834   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.298   3.288   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.416  -2.050   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.322   1.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.632  -6.118   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.313  -7.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.344   5.197   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.297   2.301   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.997  -3.476   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.051  -4.692   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      12.361   3.385   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.835   6.104   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.522  -3.687   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.847 -10.187   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.160  -9.341   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.693  -8.180   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0       0.267  -8.761   0.000  0.00  0.00           S+0
CONECT    1   15                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    7   15                                                       
CONECT    5    6   18                                                       
CONECT    6    5   19                                                       
CONECT    7    4   23                                                       
CONECT    8    9   17                                                       
CONECT    9    8   25                                                       
CONECT   10   11   27                                                       
CONECT   11   10   35                                                       
CONECT   12   16   17                                                       
CONECT   13   16   21                                                       
CONECT   14   20   22                                                       
CONECT   15    1    4   18                                                  
CONECT   16   12   13   25                                                  
CONECT   17    8   12   28                                                  
CONECT   18    5   15   26                                                  
CONECT   19    6   24   26                                                  
CONECT   20   14   24   25                                                  
CONECT   21   13   24   29                                                  
CONECT   22   14   26   30                                                  
CONECT   23    7   27   31                                                  
CONECT   24   19   20   21                                                  
CONECT   25    2    9   16   20                                             
CONECT   26    3   18   19   22                                             
CONECT   27   10   23                                                       
CONECT   28   17                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   35                                                            
CONECT   33   35                                                            
CONECT   34   35                                                            
CONECT   35   11   32   33   34                                             
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0257923
HETATM    1  C1  UNL     1       2.667   1.980  -1.686  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.216   1.050  -0.630  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.338   0.061  -0.346  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.601   0.686   0.132  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.565  -0.450   0.356  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.860  -1.228  -0.754  1.00  0.00           O  
HETATM    7  N1  UNL     1       6.079  -0.683   1.497  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.996  -1.791   1.638  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.405  -1.415   1.206  1.00  0.00           C  
HETATM   10  S1  UNL     1       8.991  -0.072   2.211  1.00  0.00           S  
HETATM   11  O2  UNL     1      10.378   0.283   1.785  1.00  0.00           O  
HETATM   12  O3  UNL     1       8.049   1.105   2.094  1.00  0.00           O  
HETATM   13  O4  UNL     1       8.986  -0.589   3.805  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.988   0.267  -0.863  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.974  -0.632  -2.059  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.489  -0.623  -2.546  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.210  -0.159  -1.338  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.651   0.206  -1.498  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.435  -0.877  -2.110  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.192  -0.404  -3.215  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.351  -1.668  -1.248  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.497  -1.172   0.154  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.792  -1.648   0.778  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.665  -1.489   2.277  1.00  0.00           C  
HETATM   25  O6  UNL     1      -6.934  -1.230   2.793  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.725  -0.353   2.617  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.868   0.750   1.597  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.473   0.318   0.206  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.479   0.874  -0.781  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.119   0.782  -0.205  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.069   0.617   0.900  1.00  0.00           C  
HETATM   32  C24 UNL     1      -0.807   1.346   0.510  1.00  0.00           C  
HETATM   33  O7  UNL     1       0.178   0.927   1.433  1.00  0.00           O  
HETATM   34  C25 UNL     1      -0.327   0.998  -0.885  1.00  0.00           C  
HETATM   35  C26 UNL     1      -0.408   2.168  -1.790  1.00  0.00           C  
HETATM   36  H1  UNL     1       2.610   3.029  -1.292  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.087   1.984  -2.630  1.00  0.00           H  
HETATM   38  H3  UNL     1       3.723   1.757  -1.958  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.135   1.612   0.367  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.591  -0.521  -1.273  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.984  -0.631   0.441  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.464   1.220   1.115  1.00  0.00           H  
HETATM   43  H8  UNL     1       5.118   1.335  -0.598  1.00  0.00           H  
HETATM   44  H9  UNL     1       6.573  -0.918  -1.414  1.00  0.00           H  
HETATM   45  H10 UNL     1       7.055  -2.135   2.693  1.00  0.00           H  
HETATM   46  H11 UNL     1       6.693  -2.666   1.015  1.00  0.00           H  
HETATM   47  H12 UNL     1       9.038  -2.306   1.421  1.00  0.00           H  
HETATM   48  H13 UNL     1       8.447  -1.192   0.127  1.00  0.00           H  
HETATM   49  H14 UNL     1       8.890   0.195   4.430  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.848  -0.469   0.017  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.204  -1.694  -1.835  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.659  -0.325  -2.867  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.796  -1.644  -2.823  1.00  0.00           H  
HETATM   54  H19 UNL     1      -0.610   0.015  -3.434  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.076  -0.958  -0.550  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.643   1.063  -2.243  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.756  -1.606  -2.603  1.00  0.00           H  
HETATM   58  H23 UNL     1      -3.616  -0.159  -3.970  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.018  -2.747  -1.156  1.00  0.00           H  
HETATM   60  H25 UNL     1      -5.373  -1.746  -1.677  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.678  -1.618   0.784  1.00  0.00           H  
HETATM   62  H27 UNL     1      -5.890  -2.727   0.537  1.00  0.00           H  
HETATM   63  H28 UNL     1      -6.679  -1.147   0.377  1.00  0.00           H  
HETATM   64  H29 UNL     1      -5.268  -2.415   2.743  1.00  0.00           H  
HETATM   65  H30 UNL     1      -6.909  -1.335   3.775  1.00  0.00           H  
HETATM   66  H31 UNL     1      -3.713  -0.723   2.760  1.00  0.00           H  
HETATM   67  H32 UNL     1      -5.111   0.079   3.583  1.00  0.00           H  
HETATM   68  H33 UNL     1      -4.424   1.690   1.933  1.00  0.00           H  
HETATM   69  H34 UNL     1      -5.981   0.962   1.570  1.00  0.00           H  
HETATM   70  H35 UNL     1      -6.074   0.124  -1.299  1.00  0.00           H  
HETATM   71  H36 UNL     1      -5.031   1.565  -1.515  1.00  0.00           H  
HETATM   72  H37 UNL     1      -6.226   1.517  -0.224  1.00  0.00           H  
HETATM   73  H38 UNL     1      -3.224   1.907  -0.276  1.00  0.00           H  
HETATM   74  H39 UNL     1      -1.918  -0.415   1.207  1.00  0.00           H  
HETATM   75  H40 UNL     1      -2.474   1.199   1.779  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.906   2.437   0.649  1.00  0.00           H  
HETATM   77  H42 UNL     1      -0.044   1.206   2.343  1.00  0.00           H  
HETATM   78  H43 UNL     1       0.249   3.003  -1.539  1.00  0.00           H  
HETATM   79  H44 UNL     1      -0.259   1.933  -2.860  1.00  0.00           H  
HETATM   80  H45 UNL     1      -1.449   2.605  -1.663  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    7    7
CONECT    6   44
CONECT    7    8
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   34   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   34   55
CONECT   18   19   30   56
CONECT   19   20   21   57
CONECT   20   58
CONECT   21   22   59   60
CONECT   22   23   28   61
CONECT   23   24   62   63
CONECT   24   25   26   64
CONECT   25   65
CONECT   26   27   66   67
CONECT   27   28   68   69
CONECT   28   29   30
CONECT   29   70   71   72
CONECT   30   31   73
CONECT   31   32   74   75
CONECT   32   33   34   76
CONECT   33   77
CONECT   34   35
CONECT   35   78   79   80
END

HMDB0257923
     RDKit          3D
2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic...
 80 83  0  0  0  0  0  0  0  0999 V2000
    2.6672    1.9795   -1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.0499   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    0.0613   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    0.6864    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5653   -0.4505    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602   -1.2278   -0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787   -0.6832    1.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961   -1.7907    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050   -1.4154    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9910   -0.0723    2.2106 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.3780    0.2832    1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493    1.1046    2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -0.5891    3.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    0.2665   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.6325   -2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -0.6234   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -0.1590   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    0.2058   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -0.8767   -2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -0.4041   -3.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -1.6681   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -1.1724    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7920   -1.6476    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651   -1.4891    2.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9335   -1.2296    2.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254   -0.3534    2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    0.7501    1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    0.3179    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787    0.8743   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192    0.7817   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    0.6167    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    1.3464    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    0.9270    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    0.9981   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.1679   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    3.0286   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    1.9842   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.7566   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.6123    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.5208   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -0.6313    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    1.2203    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    1.3351   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -0.9184   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549   -2.1352    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929   -2.6656    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0377   -2.3060    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4466   -1.1922    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901    0.1945    4.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -0.4690    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -1.6938   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.3246   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -1.6439   -2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    0.0149   -3.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -0.9577   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    1.0633   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -1.6060   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -0.1588   -3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179   -2.7470   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732   -1.7459   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783   -1.6182    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   -2.7270    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6785   -1.1474    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679   -2.4149    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9087   -1.3351    3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -0.7228    2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1108    0.0793    3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243    1.6898    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    0.9617    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737    0.1242   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    1.5647   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2264    1.5168   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    1.9073   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -0.4153    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    1.1989    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    2.4367    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    1.2062    2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    3.0034   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    1.9332   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    2.6050   -1.6628 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  1  0
  5  7  2  3
  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
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 14  1  0
 34 17  1  0
 30 18  1  0
 28 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Taurocholate	Generator

Chemical Formula

C₂₆H₄₅NO₇S

Average Molecular Weight

515.703

Monoisotopic Molecular Weight

515.291673489

IUPAC Name

N-(2-sulfoethyl)-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanimidic acid

Traditional Name

N-(2-sulfoethyl)-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanimidic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)=NCCS(O)(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

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)

InChI Key

WBWWGRHZICKQGZ-UHFFFAOYSA-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
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	1.27	ALOGPS
logP	0.34	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	6.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	147.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	132.72 m³·mol⁻¹	ChemAxon
Polarizability	57.87 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]-	244.092	30932474
DeepCCS	[M+Na]+	219.352	30932474
AllCCS	[M+H]+	221.4	32859911
AllCCS	[M+H-H2O]+	220.1	32859911
AllCCS	[M+NH4]+	222.6	32859911
AllCCS	[M+Na]+	223.0	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
2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid	CC(CCC(O)=NCCS(O)(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	4369.8	Standard polar	33892256
2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid	CC(CCC(O)=NCCS(O)(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	2585.5	Standard non polar	33892256
2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid	CC(CCC(O)=NCCS(O)(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	4377.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid,5TMS,isomer #1	CC(CCC(=NCCS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4118.7	Semi standard non polar	33892256
2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid,5TMS,isomer #1	CC(CCC(=NCCS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4633.1	Standard non polar	33892256
2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid,5TMS,isomer #1	CC(CCC(=NCCS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4602.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Not Specified	Not Specified	Normal	31557052	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

FDB012335

KNApSAcK ID

Not Available

Chemspider ID

5057

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Taurocholic acid

METLIN ID

Not Available

PubChem Compound

5247

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid (HMDB0257923)

MOL for HMDB0257923 (2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid)

3D MOL for HMDB0257923 (2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid)

3D SDF for HMDB0257923 (2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid)

3D-SDF for HMDB0257923 (2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid)

PDB for HMDB0257923 (2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid)

3D PDB for HMDB0257923 (2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid)

SMILES for HMDB0257923 (2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid)

INCHI for HMDB0257923 (2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid)

Structure for HMDB0257923 (2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid)

3D Structure for HMDB0257923 (2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra