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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-27 22:28:11 UTC

Update Date

2022-09-22 18:34:34 UTC

HMDB ID

HMDB0242178

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glycocholenate sulfate

Description

Glycocholenate sulfate belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. Based on a literature review a significant number of articles have been published on Glycocholenate sulfate.

Structure

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


  Mrv1652308282100062D          

 48 51  0  0  1  0            999 V2000
    0.7294   -0.4466    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
   -0.3987    0.4304    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
   -0.7096    1.1946    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
    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
   -2.6550    2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5269    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8378    2.0716    0.0000 N   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
   -2.0332    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832    3.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827    3.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6784    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    2.8696    0.0000 O   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
    6.9024    2.5893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    1.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    3.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 14  1  1  6  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  1  1  0  0  0
 18  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  7  1  0  0  0  0
 23 13  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25  2  1  1  0  0  0
 25  9  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  1  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  4  0  0  0
 27 22  2  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  6  0  0  0
 30 22  1  0  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
 16 36  1  6  0  0  0
 37 33  1  0  0  0  0
 37 34  2  0  0  0  0
 37 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38  4  1  0  0  0  0
 39  7  1  0  0  0  0
 14 40  1  1  0  0  0
 15 41  1  1  0  0  0
 16 42  1  1  0  0  0
 17 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  6  0  0  0
 20 46  1  1  0  0  0
 21 47  1  1  0  0  0
 24 48  1  1  0  0  0
M  END

HMDB0242178
     RDKit          3D
Glycocholenate sulfate
 78 81  0  0  0  0  0  0  0  0999 V2000
    4.4973    1.7222    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    0.5525    0.7271 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2462   -0.7227    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -0.8135    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -2.0844   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072   -3.2837    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3681   -2.0991   -0.5022 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846   -0.9394   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -0.1584    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116   -0.5223    1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789    0.9827   -0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    0.7661    0.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4652    0.8114   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.4288   -2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    0.5719   -0.8750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0787   -0.0156   -0.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7017    0.7116    0.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8246    0.5448    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -0.2179    1.4225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2537    0.0863    2.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -0.1234    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5056   -1.4949   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.3906    0.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4866   -0.1055    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012    1.6139    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928    1.4388   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722    0.0892   -0.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8031    0.0089   -1.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3827   -0.3535   -0.8318 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.2527   -0.4587   -2.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9538    0.7067    0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3947   -1.7964    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -1.0475   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -0.6634   -0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3434   -0.2419   -1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    0.1930   -2.0221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8277    1.5035   -2.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876    1.6527    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    2.6428    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251    1.6510   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.7187    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -1.6601    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    0.1008   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219   -3.9310    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237   -1.2633   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727   -0.2447   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5205    1.7382    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    1.8135    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    0.1697   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    1.8499   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -0.5401   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    1.1845   -2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    1.6586   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -1.0686   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    1.7980    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    1.5412    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    0.0462    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -1.3115    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -0.4088    3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -2.2282    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -1.8772   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -1.4786   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.0897    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    0.6707    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -0.2299    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    2.2264    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    2.2321   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0419    2.0376    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691    1.9901   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6436   -0.1217    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2665   -1.5844    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2370   -1.7484   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -1.7215    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -1.6292   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.1402   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    0.5754   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881   -0.4529   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.4506   -3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 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  6
 17 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 21 12  1  0
 34 23  1  0
 21 15  1  0
 36 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  1
  3 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  1
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  1
 16 54  1  1
 17 55  1  6
 18 56  1  0
 18 57  1  0
 19 58  1  1
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  1
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  1
 35 75  1  0
 35 76  1  0
 36 77  1  6
 37 78  1  0
M  END


  Mrv1652308282100062D          

 48 51  0  0  1  0            999 V2000
    0.7294   -0.4466    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
   -0.3987    0.4304    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
   -0.7096    1.1946    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
    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
   -2.6550    2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5269    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8378    2.0716    0.0000 N   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
   -2.0332    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832    3.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827    3.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6784    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    2.8696    0.0000 O   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
    6.9024    2.5893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    1.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    3.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 14  1  1  6  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  1  1  0  0  0
 18  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  7  1  0  0  0  0
 23 13  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25  2  1  1  0  0  0
 25  9  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  1  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  4  0  0  0
 27 22  2  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  6  0  0  0
 30 22  1  0  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
 16 36  1  6  0  0  0
 37 33  1  0  0  0  0
 37 34  2  0  0  0  0
 37 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38  4  1  0  0  0  0
 39  7  1  0  0  0  0
 14 40  1  1  0  0  0
 15 41  1  1  0  0  0
 16 42  1  1  0  0  0
 17 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  6  0  0  0
 20 46  1  1  0  0  0
 21 47  1  1  0  0  0
 24 48  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0242178

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H41NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h4,7,14-21,24,28-29H,5-6,8-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/b7-4+/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

> <INCHI_KEY>
OTUHTIDAACSDJD-DHPKYIKISA-N

> <FORMULA>
C26H41NO9S

> <MOLECULAR_WEIGHT>
543.67

> <EXACT_MASS>
543.250203078

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.62060417643863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2E,4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-1-hydroxypent-2-en-1-ylidene]amino}acetic acid

> <JCHEM_LOGP>
0.8267883906204017

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8224876314635092

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.602283089845156

> <JCHEM_PKA_STRONGEST_BASIC>
2.3079808890884164

> <JCHEM_POLAR_SURFACE_AREA>
173.95

> <JCHEM_REFRACTIVITY>
135.19959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[(2E,4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-1-hydroxypent-2-en-1-ylidene]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242178
     RDKit          3D
Glycocholenate sulfate
 78 81  0  0  0  0  0  0  0  0999 V2000
    4.4973    1.7222    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    0.5525    0.7271 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2462   -0.7227    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -0.8135    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -2.0844   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072   -3.2837    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3681   -2.0991   -0.5022 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846   -0.9394   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -0.1584    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116   -0.5223    1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789    0.9827   -0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    0.7661    0.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4652    0.8114   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.4288   -2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    0.5719   -0.8750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0787   -0.0156   -0.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7017    0.7116    0.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8246    0.5448    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -0.2179    1.4225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2537    0.0863    2.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -0.1234    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5056   -1.4949   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.3906    0.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4866   -0.1055    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012    1.6139    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928    1.4388   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722    0.0892   -0.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8031    0.0089   -1.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3827   -0.3535   -0.8318 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.2527   -0.4587   -2.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9538    0.7067    0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3947   -1.7964    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -1.0475   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -0.6634   -0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3434   -0.2419   -1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    0.1930   -2.0221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8277    1.5035   -2.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876    1.6527    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    2.6428    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251    1.6510   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.7187    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -1.6601    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    0.1008   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219   -3.9310    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237   -1.2633   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727   -0.2447   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5205    1.7382    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    1.8135    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    0.1697   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    1.8499   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -0.5401   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    1.1845   -2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    1.6586   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -1.0686   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    1.7980    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    1.5412    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    0.0462    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -1.3115    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -0.4088    3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -2.2282    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -1.8772   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -1.4786   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.0897    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    0.6707    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -0.2299    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    2.2264    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    2.2321   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0419    2.0376    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691    1.9901   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6436   -0.1217    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2665   -1.5844    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2370   -1.7484   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -1.7215    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -1.6292   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.1402   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    0.5754   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881   -0.4529   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.4506   -3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 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  6
 17 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 21 12  1  0
 34 23  1  0
 21 15  1  0
 36 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  1
  3 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  1
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  1
 16 54  1  1
 17 55  1  6
 18 56  1  0
 18 57  1  0
 19 58  1  1
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  1
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  1
 35 75  1  0
 35 76  1  0
 36 77  1  6
 37 78  1  0
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0       1.362  -0.834   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      -0.744   0.803   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      -1.325   2.230   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       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.344   5.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.956   4.078   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.297   2.301   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.850   2.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.536   5.504   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      -3.431   3.867   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       4.835   6.104   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.795   1.225   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.062   5.715   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.591   6.720   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.408   6.282   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.333   4.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.436   5.357   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.361   3.385   0.000  0.00  0.00           O+0
HETATM   37  S   UNK     0      12.885   4.833   0.000  0.00  0.00           S+0
HETATM   38  H   UNK     0      -1.690  -0.412   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.379   3.446   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.164  -0.623   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.821   3.749   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      11.369   4.562   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.214   2.099   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.158   4.702   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.782   2.030   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.351   6.375   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.251  -0.596   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.127   2.485   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    7   14   38                                                  
CONECT    5    6   17                                                       
CONECT    6    5   18                                                       
CONECT    7    4   22   39                                                  
CONECT    8    9   16                                                       
CONECT    9    8   25                                                       
CONECT   10   15   16                                                       
CONECT   11   15   20                                                       
CONECT   12   19   21                                                       
CONECT   13   23   27                                                       
CONECT   14    1    4   17   40                                             
CONECT   15   10   11   25   41                                             
CONECT   16    8   10   36   42                                             
CONECT   17    5   14   26   43                                             
CONECT   18    6   24   26   44                                             
CONECT   19   12   24   25   45                                             
CONECT   20   11   24   28   46                                             
CONECT   21   12   26   29   47                                             
CONECT   22    7   27   30                                                  
CONECT   23   13   31   32                                                  
CONECT   24   18   19   20   48                                             
CONECT   25    2    9   15   19                                             
CONECT   26    3   17   18   21                                             
CONECT   27   13   22                                                       
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   23                                                            
CONECT   33   37                                                            
CONECT   34   37                                                            
CONECT   35   37                                                            
CONECT   36   16   37                                                       
CONECT   37   33   34   35   36                                             
CONECT   38    4                                                            
CONECT   39    7                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   24                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

COMPND    HMDB0242178
HETATM    1  C1  UNL     1       4.497   1.722   0.362  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.562   0.553   0.727  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.246  -0.723   0.602  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.493  -0.814   0.106  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.175  -2.084  -0.019  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.607  -3.284   0.357  1.00  0.00           O  
HETATM    7  N1  UNL     1       7.368  -2.099  -0.502  1.00  0.00           N  
HETATM    8  C6  UNL     1       8.085  -0.939  -0.933  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.664  -0.158   0.173  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.512  -0.522   1.354  1.00  0.00           O  
HETATM   11  O3  UNL     1       9.379   0.983  -0.106  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.309   0.766   0.016  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.465   0.811  -1.512  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.082   0.429  -2.072  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.254   0.572  -0.875  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.079  -0.016  -0.790  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.702   0.712   0.420  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.825   0.545   1.592  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.434  -0.218   1.422  1.00  0.00           C  
HETATM   20  O4  UNL     1       1.254   0.086   2.538  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.159  -0.123   0.165  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.506  -1.495  -0.426  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.150   0.391   0.604  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.487  -0.105   1.995  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.001   1.614   0.371  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.393   1.439  -0.013  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.972   0.089  -0.137  1.00  0.00           C  
HETATM   28  O5  UNL     1      -6.803   0.009  -1.256  1.00  0.00           O  
HETATM   29  S1  UNL     1      -8.383  -0.353  -0.832  1.00  0.00           S  
HETATM   30  O6  UNL     1      -9.253  -0.459  -2.026  1.00  0.00           O  
HETATM   31  O7  UNL     1      -8.954   0.707   0.080  1.00  0.00           O  
HETATM   32  O8  UNL     1      -8.395  -1.796   0.028  1.00  0.00           O  
HETATM   33  C23 UNL     1      -5.013  -1.048  -0.219  1.00  0.00           C  
HETATM   34  C24 UNL     1      -3.569  -0.663  -0.370  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.343  -0.242  -1.804  1.00  0.00           C  
HETATM   36  C26 UNL     1      -1.920   0.193  -2.022  1.00  0.00           C  
HETATM   37  O9  UNL     1      -1.828   1.504  -2.500  1.00  0.00           O  
HETATM   38  H1  UNL     1       5.388   1.653   1.015  1.00  0.00           H  
HETATM   39  H2  UNL     1       3.902   2.643   0.591  1.00  0.00           H  
HETATM   40  H3  UNL     1       4.725   1.651  -0.705  1.00  0.00           H  
HETATM   41  H4  UNL     1       3.379   0.719   1.821  1.00  0.00           H  
HETATM   42  H5  UNL     1       3.804  -1.660   0.899  1.00  0.00           H  
HETATM   43  H6  UNL     1       5.950   0.101  -0.190  1.00  0.00           H  
HETATM   44  H7  UNL     1       6.022  -3.931   1.002  1.00  0.00           H  
HETATM   45  H8  UNL     1       8.924  -1.263  -1.601  1.00  0.00           H  
HETATM   46  H9  UNL     1       7.473  -0.245  -1.545  1.00  0.00           H  
HETATM   47  H10 UNL     1       9.521   1.738   0.572  1.00  0.00           H  
HETATM   48  H11 UNL     1       1.960   1.813   0.270  1.00  0.00           H  
HETATM   49  H12 UNL     1       3.259   0.170  -1.878  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.703   1.850  -1.855  1.00  0.00           H  
HETATM   51  H14 UNL     1       1.094  -0.540  -2.567  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.782   1.185  -2.828  1.00  0.00           H  
HETATM   53  H16 UNL     1       0.286   1.659  -0.566  1.00  0.00           H  
HETATM   54  H17 UNL     1      -1.074  -1.069  -0.524  1.00  0.00           H  
HETATM   55  H18 UNL     1      -1.622   1.798   0.100  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.546   1.541   2.052  1.00  0.00           H  
HETATM   57  H20 UNL     1      -1.410   0.046   2.416  1.00  0.00           H  
HETATM   58  H21 UNL     1       0.182  -1.311   1.589  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.978  -0.409   3.334  1.00  0.00           H  
HETATM   60  H23 UNL     1       1.533  -2.228   0.424  1.00  0.00           H  
HETATM   61  H24 UNL     1       0.700  -1.877  -1.086  1.00  0.00           H  
HETATM   62  H25 UNL     1       2.415  -1.479  -1.035  1.00  0.00           H  
HETATM   63  H26 UNL     1      -3.086  -1.090   2.228  1.00  0.00           H  
HETATM   64  H27 UNL     1      -3.310   0.671   2.778  1.00  0.00           H  
HETATM   65  H28 UNL     1      -4.611  -0.230   1.997  1.00  0.00           H  
HETATM   66  H29 UNL     1      -3.891   2.226   1.318  1.00  0.00           H  
HETATM   67  H30 UNL     1      -3.420   2.232  -0.380  1.00  0.00           H  
HETATM   68  H31 UNL     1      -6.042   2.038   0.700  1.00  0.00           H  
HETATM   69  H32 UNL     1      -5.569   1.990  -0.988  1.00  0.00           H  
HETATM   70  H33 UNL     1      -6.644  -0.122   0.734  1.00  0.00           H  
HETATM   71  H34 UNL     1      -8.267  -1.584   0.986  1.00  0.00           H  
HETATM   72  H35 UNL     1      -5.237  -1.748  -1.078  1.00  0.00           H  
HETATM   73  H36 UNL     1      -5.065  -1.721   0.682  1.00  0.00           H  
HETATM   74  H37 UNL     1      -2.999  -1.629  -0.215  1.00  0.00           H  
HETATM   75  H38 UNL     1      -3.598  -1.140  -2.428  1.00  0.00           H  
HETATM   76  H39 UNL     1      -3.996   0.575  -2.113  1.00  0.00           H  
HETATM   77  H40 UNL     1      -1.488  -0.453  -2.814  1.00  0.00           H  
HETATM   78  H41 UNL     1      -2.086   1.451  -3.470  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   12   41
CONECT    3    4    4   42
CONECT    4    5   43
CONECT    5    6    7    7
CONECT    6   44
CONECT    7    8
CONECT    8    9   45   46
CONECT    9   10   10   11
CONECT   11   47
CONECT   12   13   21   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   21   53
CONECT   16   17   36   54
CONECT   17   18   23   55
CONECT   18   19   56   57
CONECT   19   20   21   58
CONECT   20   59
CONECT   21   22
CONECT   22   60   61   62
CONECT   23   24   25   34
CONECT   24   63   64   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28   33   70
CONECT   28   29
CONECT   29   30   30   31   31
CONECT   29   32
CONECT   32   71
CONECT   33   34   72   73
CONECT   34   35   74
CONECT   35   36   75   76
CONECT   36   37   77
CONECT   37   78
END

HMDB0242178
     RDKit          3D
Glycocholenate sulfate
 78 81  0  0  0  0  0  0  0  0999 V2000
    4.4973    1.7222    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    0.5525    0.7271 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2462   -0.7227    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -0.8135    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -2.0844   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072   -3.2837    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3681   -2.0991   -0.5022 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846   -0.9394   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639   -0.1584    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116   -0.5223    1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789    0.9827   -0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    0.7661    0.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4652    0.8114   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.4288   -2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    0.5719   -0.8750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0787   -0.0156   -0.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7017    0.7116    0.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8246    0.5448    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -0.2179    1.4225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2537    0.0863    2.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -0.1234    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5056   -1.4949   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.3906    0.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4866   -0.1055    1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012    1.6139    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928    1.4388   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722    0.0892   -0.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8031    0.0089   -1.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3827   -0.3535   -0.8318 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.2527   -0.4587   -2.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9538    0.7067    0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3947   -1.7964    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -1.0475   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -0.6634   -0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3434   -0.2419   -1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    0.1930   -2.0221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8277    1.5035   -2.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876    1.6527    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    2.6428    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251    1.6510   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.7187    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -1.6601    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    0.1008   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219   -3.9310    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237   -1.2633   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727   -0.2447   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5205    1.7382    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    1.8135    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    0.1697   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    1.8499   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -0.5401   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    1.1845   -2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    1.6586   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -1.0686   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    1.7980    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    1.5412    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    0.0462    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -1.3115    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -0.4088    3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -2.2282    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -1.8772   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -1.4786   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.0897    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    0.6707    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -0.2299    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    2.2264    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    2.2321   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0419    2.0376    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691    1.9901   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6436   -0.1217    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2665   -1.5844    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2370   -1.7484   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -1.7215    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -1.6292   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.1402   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    0.5754   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881   -0.4529   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.4506   -3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 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  6
 17 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 21 12  1  0
 34 23  1  0
 21 15  1  0
 36 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  1
  3 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  1
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  1
 16 54  1  1
 17 55  1  6
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 18 57  1  0
 19 58  1  1
 20 59  1  0
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 22 61  1  0
 22 62  1  0
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 26 68  1  0
 26 69  1  0
 27 70  1  1
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  1
 35 75  1  0
 35 76  1  0
 36 77  1  6
 37 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycocholenate sulphate	Generator
Glycocholenic acid sulfuric acid	Generator
Glycocholenic acid sulphuric acid	Generator

Chemical Formula

C₂₆H₄₁NO₉S

Average Molecular Weight

543.67

Monoisotopic Molecular Weight

543.250203078

IUPAC Name

2-{[(2E,4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-1-hydroxypent-2-en-1-ylidene]amino}acetic acid

Traditional Name

{[(2E,4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-1-hydroxypent-2-en-1-ylidene]amino}acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H41NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h4,7,14-21,24,28-29H,5-6,8-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/b7-4+/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

InChI Key

OTUHTIDAACSDJD-DHPKYIKISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Sulfated steroid skeleton
7-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
N-acyl-amine
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	0.83	ChemAxon
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	2.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	173.95 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.2 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]-	231.136	30932474
DeepCCS	[M+Na]+	204.684	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycocholenate sulfate	[H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@@]([H])(CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C)OS(O)(=O)=O)C(O)=NCC(O)=O	5206.1	Standard polar	33892256
Glycocholenate sulfate	[H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@@]([H])(CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C)OS(O)(=O)=O)C(O)=NCC(O)=O	3779.3	Standard non polar	33892256
Glycocholenate sulfate	[H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@@]([H])(CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C)OS(O)(=O)=O)C(O)=NCC(O)=O	4482.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycocholenate sulfate 10V, Positive-QTOF	splash10-002f-0001690000-aa8d6412d5b0c483b8de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycocholenate sulfate 20V, Positive-QTOF	splash10-0ug1-0022900000-0f7359adeae44837fd03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycocholenate sulfate 40V, Positive-QTOF	splash10-006x-7139100000-51b7b522ced9efb659cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycocholenate sulfate 10V, Negative-QTOF	splash10-0006-0000590000-1be54912000a37f1d642	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycocholenate sulfate 20V, Negative-QTOF	splash10-00r6-2000960000-0a3a9fa8b49a01836f59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycocholenate sulfate 40V, Negative-QTOF	splash10-052n-9004720000-c3502639646fe06bba6f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145453482

PDB ID

Not Available

ChEBI ID

166730

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for Glycocholenate sulfate (HMDB0242178)

MOL for HMDB0242178 (Glycocholenate sulfate)

3D MOL for HMDB0242178 (Glycocholenate sulfate)

3D SDF for HMDB0242178 (Glycocholenate sulfate)

3D-SDF for HMDB0242178 (Glycocholenate sulfate)

PDB for HMDB0242178 (Glycocholenate sulfate)

3D PDB for HMDB0242178 (Glycocholenate sulfate)

SMILES for HMDB0242178 (Glycocholenate sulfate)

INCHI for HMDB0242178 (Glycocholenate sulfate)

Structure for HMDB0242178 (Glycocholenate sulfate)

3D Structure for HMDB0242178 (Glycocholenate sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra