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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-08-30 16:24:43 UTC

Update Date

2022-11-15 17:47:01 UTC

HMDB ID

HMDB0242372

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cholylcysteine

Description

Cholylcysteine 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 very few articles have been published on Cholylcysteine.

Structure

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


  Mrv1652308302118342D          

 35 38  0  0  0  0            999 V2000
    9.8532   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    0.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929   -0.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228   -2.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8026   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175    1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    3.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    4.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2967    2.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9758    2.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549    1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8362    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3339    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2330   -2.2416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0242372
     RDKit          3D
Cholylcysteine
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.3616    0.5033   -2.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.3166   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -1.6834   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -1.8763   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -1.4470   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895   -1.2633   -1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697   -1.2038    0.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270   -0.7850    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817   -1.7621    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8950   -1.2256    0.8847 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    0.5439    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    1.1304    1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    1.1286    0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384    0.4504   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    1.7861   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    2.2800   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    1.1774    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    1.0514    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    2.4163    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891    3.4110    1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    2.2073    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724    1.2370    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    1.1674    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873   -0.1945    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1883   -0.0660    0.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202   -1.1621   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239   -0.9615   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -0.1098    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033   -0.8110    1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    0.1360   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -1.1195   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -0.6645   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    0.2694   -2.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -0.0868   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -1.0570    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    0.8551   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.0753   -3.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    1.4942   -2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.4239   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -2.1738   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -2.3977   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856   -3.0020   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -1.4978    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -1.3453    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349   -0.6632   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9227   -1.7262    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0848   -2.7626    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1784   -1.1143   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284    1.2549    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    0.6348    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    2.5181   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.5264   -2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    3.2338   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    2.4806   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    1.3746    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    0.7070    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608    2.6225   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    4.0384    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    1.7921    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029    3.1540    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319    1.6652   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3075    1.6627    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533    1.7881    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679   -0.5847    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5299   -1.0039    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9936   -1.1046   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4865   -2.2001    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317   -1.9777   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   -0.6096   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -0.1852    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -1.7697    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.1251    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    0.6985   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -1.8091    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -1.5752   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -1.5687   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -0.1977   -3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.8227    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -0.9426    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -2.0930    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 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
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 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


  Mrv1652308302118342D          

 35 38  0  0  0  0            999 V2000
    9.8532   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    0.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929   -0.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228   -2.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8026   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175    1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    3.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    4.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2967    2.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9758    2.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549    1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8362    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3339    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2330   -2.2416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242372

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO6S/c1-14(4-7-23(32)28-20(13-35)25(33)34)17-5-6-18-24-19(12-22(31)27(17,18)3)26(2)9-8-16(29)10-15(26)11-21(24)30/h14-22,24,29-31,35H,4-13H2,1-3H3,(H,28,32)(H,33,34)

> <INCHI_KEY>
OYWYHAQWNNRFLI-UHFFFAOYSA-N

> <FORMULA>
C27H45NO6S

> <MOLECULAR_WEIGHT>
511.72

> <EXACT_MASS>
511.296759347

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.56371498999273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.9945274286666657

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.04946035572643

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.75301727504012

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13252366019767103

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
135.813

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.53e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242372
     RDKit          3D
Cholylcysteine
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.3616    0.5033   -2.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.3166   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -1.6834   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -1.8763   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -1.4470   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895   -1.2633   -1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697   -1.2038    0.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270   -0.7850    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817   -1.7621    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8950   -1.2256    0.8847 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    0.5439    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    1.1304    1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    1.1286    0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384    0.4504   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    1.7861   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    2.2800   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    1.1774    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    1.0514    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    2.4163    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891    3.4110    1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    2.2073    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724    1.2370    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    1.1674    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873   -0.1945    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1883   -0.0660    0.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202   -1.1621   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239   -0.9615   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -0.1098    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033   -0.8110    1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    0.1360   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -1.1195   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -0.6645   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    0.2694   -2.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -0.0868   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -1.0570    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    0.8551   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.0753   -3.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    1.4942   -2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.4239   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -2.1738   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -2.3977   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856   -3.0020   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -1.4978    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -1.3453    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349   -0.6632   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9227   -1.7262    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0848   -2.7626    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1784   -1.1143   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284    1.2549    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    0.6348    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    2.5181   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.5264   -2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    3.2338   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    2.4806   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    1.3746    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    0.7070    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608    2.6225   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    4.0384    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    1.7921    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029    3.1540    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319    1.6652   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3075    1.6627    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533    1.7881    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679   -0.5847    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5299   -1.0039    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9936   -1.1046   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4865   -2.2001    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317   -1.9777   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   -0.6096   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -0.1852    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -1.7697    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.1251    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    0.6985   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -1.8091    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -1.5752   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -1.5687   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -0.1977   -3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.8227    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -0.9426    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -2.0930    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 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
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 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                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  O   UNK     0      18.393  -0.692   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      16.880  -0.401   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.376   1.054   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.872  -1.565   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      14.360  -1.274   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      13.352  -2.438   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.856  -3.893   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.840  -2.147   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.831  -3.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.311  -4.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.815  -1.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.342  -1.118   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.312   0.422   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.767   0.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.366   2.345   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.437   3.573   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.909   3.383   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.036   4.992   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.564   5.182   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.163   6.601   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.691   6.791   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.291   8.210   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.621   5.563   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.021   4.145   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.493   3.954   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.422   2.726   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.894   2.535   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.823   1.307   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.224  -0.111   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.153  -1.340   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.696  -0.302   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.492  -1.621   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.376  -3.020   0.000  0.00  0.00           C+0
HETATM   35  S   UNK     0      15.368  -4.184   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   16   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   12   15   33                                             
CONECT   33   32                                                            
CONECT   34    4   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0242372
HETATM    1  C1  UNL     1       3.362   0.503  -2.295  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.179  -0.317  -1.818  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.613  -1.683  -1.433  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.601  -1.876  -0.364  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.984  -1.447  -0.602  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.489  -1.263  -1.738  1.00  0.00           O  
HETATM    7  N1  UNL     1       5.870  -1.204   0.505  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.227  -0.785   0.366  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.182  -1.762   1.065  1.00  0.00           C  
HETATM   10  S1  UNL     1       9.895  -1.226   0.885  1.00  0.00           S  
HETATM   11  C8  UNL     1       7.368   0.544   1.018  1.00  0.00           C  
HETATM   12  O2  UNL     1       6.423   1.130   1.570  1.00  0.00           O  
HETATM   13  O3  UNL     1       8.631   1.129   0.991  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.438   0.450  -0.747  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.057   1.786  -1.441  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.149   2.280  -0.712  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.515   1.177   0.265  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.948   1.051   0.563  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.652   2.416   0.522  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.889   3.411   1.077  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.964   2.207   1.288  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.772   1.237   0.440  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.200   1.167   0.831  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.787  -0.194   0.916  1.00  0.00           C  
HETATM   25  O5  UNL     1      -8.188  -0.066   0.760  1.00  0.00           O  
HETATM   26  C19 UNL     1      -6.320  -1.162  -0.112  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.924  -0.962  -0.583  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.088  -0.110   0.347  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.003  -0.811   1.662  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.743   0.136  -0.299  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.044  -1.119  -0.711  1.00  0.00           C  
HETATM   32  C25 UNL     1      -0.741  -0.664  -1.397  1.00  0.00           C  
HETATM   33  O6  UNL     1      -1.140   0.269  -2.354  1.00  0.00           O  
HETATM   34  C26 UNL     1       0.114  -0.087  -0.336  1.00  0.00           C  
HETATM   35  C27 UNL     1       0.260  -1.057   0.812  1.00  0.00           C  
HETATM   36  H1  UNL     1       4.014   0.855  -1.504  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.833   0.075  -3.199  1.00  0.00           H  
HETATM   38  H3  UNL     1       2.931   1.494  -2.732  1.00  0.00           H  
HETATM   39  H4  UNL     1       1.537  -0.424  -2.743  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.075  -2.174  -2.383  1.00  0.00           H  
HETATM   41  H6  UNL     1       1.744  -2.398  -1.271  1.00  0.00           H  
HETATM   42  H7  UNL     1       3.686  -3.002  -0.157  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.254  -1.498   0.639  1.00  0.00           H  
HETATM   44  H9  UNL     1       5.486  -1.345   1.460  1.00  0.00           H  
HETATM   45  H10 UNL     1       7.535  -0.663  -0.690  1.00  0.00           H  
HETATM   46  H11 UNL     1       7.923  -1.726   2.143  1.00  0.00           H  
HETATM   47  H12 UNL     1       8.085  -2.763   0.619  1.00  0.00           H  
HETATM   48  H13 UNL     1      10.178  -1.114  -0.476  1.00  0.00           H  
HETATM   49  H14 UNL     1       9.128   1.255   1.876  1.00  0.00           H  
HETATM   50  H15 UNL     1       2.123   0.635   0.096  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.885   2.518  -1.336  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.800   1.526  -2.470  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.070   3.234  -0.209  1.00  0.00           H  
HETATM   54  H19 UNL     1      -0.968   2.481  -1.431  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.054   1.375   1.194  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.085   0.707   1.630  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.961   2.623  -0.534  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.483   4.038   1.576  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.729   1.792   2.289  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.503   3.154   1.340  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.732   1.665  -0.606  1.00  0.00           H  
HETATM   62  H27 UNL     1      -6.307   1.663   1.832  1.00  0.00           H  
HETATM   63  H28 UNL     1      -6.853   1.788   0.151  1.00  0.00           H  
HETATM   64  H29 UNL     1      -6.668  -0.585   1.969  1.00  0.00           H  
HETATM   65  H30 UNL     1      -8.530  -1.004   0.896  1.00  0.00           H  
HETATM   66  H31 UNL     1      -6.994  -1.105  -0.997  1.00  0.00           H  
HETATM   67  H32 UNL     1      -6.486  -2.200   0.299  1.00  0.00           H  
HETATM   68  H33 UNL     1      -4.432  -1.978  -0.603  1.00  0.00           H  
HETATM   69  H34 UNL     1      -4.855  -0.610  -1.647  1.00  0.00           H  
HETATM   70  H35 UNL     1      -4.365  -0.185   2.511  1.00  0.00           H  
HETATM   71  H36 UNL     1      -4.602  -1.770   1.676  1.00  0.00           H  
HETATM   72  H37 UNL     1      -2.976  -1.125   1.944  1.00  0.00           H  
HETATM   73  H38 UNL     1      -2.969   0.699  -1.249  1.00  0.00           H  
HETATM   74  H39 UNL     1      -1.799  -1.809   0.095  1.00  0.00           H  
HETATM   75  H40 UNL     1      -2.644  -1.575  -1.538  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.324  -1.569  -1.821  1.00  0.00           H  
HETATM   77  H42 UNL     1      -1.434  -0.198  -3.166  1.00  0.00           H  
HETATM   78  H43 UNL     1       1.156  -0.823   1.428  1.00  0.00           H  
HETATM   79  H44 UNL     1      -0.624  -0.943   1.516  1.00  0.00           H  
HETATM   80  H45 UNL     1       0.203  -2.093   0.458  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   14   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    6    7
CONECT    7    8   44
CONECT    8    9   11   45
CONECT    9   10   46   47
CONECT   10   48
CONECT   11   12   12   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

HMDB0242372
     RDKit          3D
Cholylcysteine
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.3616    0.5033   -2.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.3166   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -1.6834   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -1.8763   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -1.4470   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895   -1.2633   -1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697   -1.2038    0.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270   -0.7850    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817   -1.7621    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8950   -1.2256    0.8847 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    0.5439    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    1.1304    1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    1.1286    0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384    0.4504   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    1.7861   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    2.2800   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    1.1774    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    1.0514    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    2.4163    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891    3.4110    1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    2.2073    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724    1.2370    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    1.1674    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873   -0.1945    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1883   -0.0660    0.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202   -1.1621   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239   -0.9615   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -0.1098    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033   -0.8110    1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    0.1360   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -1.1195   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -0.6645   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    0.2694   -2.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -0.0868   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -1.0570    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    0.8551   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.0753   -3.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    1.4942   -2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.4239   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -2.1738   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -2.3977   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856   -3.0020   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -1.4978    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -1.3453    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349   -0.6632   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9227   -1.7262    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0848   -2.7626    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1784   -1.1143   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284    1.2549    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    0.6348    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    2.5181   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.5264   -2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    3.2338   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    2.4806   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    1.3746    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    0.7070    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608    2.6225   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    4.0384    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    1.7921    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029    3.1540    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319    1.6652   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3075    1.6627    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533    1.7881    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679   -0.5847    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5299   -1.0039    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9936   -1.1046   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4865   -2.2001    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317   -1.9777   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   -0.6096   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -0.1852    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -1.7697    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.1251    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    0.6985   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -1.8091    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -1.5752   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -1.5687   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -0.1977   -3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.8227    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -0.9426    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -2.0930    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 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
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 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

Not Available

Chemical Formula

C₂₇H₄₅NO₆S

Average Molecular Weight

511.72

Monoisotopic Molecular Weight

511.296759347

IUPAC Name

3-sulfanyl-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

Traditional Name

3-sulfanyl-2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H45NO6S/c1-14(4-7-23(32)28-20(13-35)25(33)34)17-5-6-18-24-19(12-22(31)27(17,18)3)26(2)9-8-16(29)10-15(26)11-21(24)30/h14-22,24,29-31,35H,4-13H2,1-3H3,(H,28,32)(H,33,34)

InChI Key

OYWYHAQWNNRFLI-UHFFFAOYSA-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
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
7-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Cysteine or derivatives
Alpha-amino acid or derivatives
Fatty acyl
N-acyl-amine
Fatty amide
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alkylthiol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
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	2.43	ALOGPS
logP	1.99	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-0.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	127.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.81 m³·mol⁻¹	ChemAxon
Polarizability	57.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]-	252.701	30932474
DeepCCS	[M+Na]+	228.268	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholylcysteine	CC(CCC(=O)NC(CS)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	3527.4	Standard polar	33892256
Cholylcysteine	CC(CCC(=O)NC(CS)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	2864.1	Standard non polar	33892256
Cholylcysteine	CC(CCC(=O)NC(CS)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	4475.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cholylcysteine,5TMS,isomer #1	CC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)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	4062.8	Semi standard non polar	33892256
Cholylcysteine,5TMS,isomer #1	CC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)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	4089.6	Standard non polar	33892256
Cholylcysteine,5TMS,isomer #1	CC(CCC(=O)NC(CS[Si](C)(C)C)C(=O)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	4473.2	Standard polar	33892256
Cholylcysteine,5TMS,isomer #2	CC(CCC(=O)N(C(CS)C(=O)O[Si](C)(C)C)[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	4061.9	Semi standard non polar	33892256
Cholylcysteine,5TMS,isomer #2	CC(CCC(=O)N(C(CS)C(=O)O[Si](C)(C)C)[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	4063.5	Standard non polar	33892256
Cholylcysteine,5TMS,isomer #2	CC(CCC(=O)N(C(CS)C(=O)O[Si](C)(C)C)[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	4440.7	Standard polar	33892256
Cholylcysteine,5TMS,isomer #3	CC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4178.1	Semi standard non polar	33892256
Cholylcysteine,5TMS,isomer #3	CC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4227.3	Standard non polar	33892256
Cholylcysteine,5TMS,isomer #3	CC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	4657.2	Standard polar	33892256
Cholylcysteine,5TMS,isomer #4	CC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4153.1	Semi standard non polar	33892256
Cholylcysteine,5TMS,isomer #4	CC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4211.3	Standard non polar	33892256
Cholylcysteine,5TMS,isomer #4	CC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4538.9	Standard polar	33892256
Cholylcysteine,5TMS,isomer #5	CC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4164.3	Semi standard non polar	33892256
Cholylcysteine,5TMS,isomer #5	CC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4238.9	Standard non polar	33892256
Cholylcysteine,5TMS,isomer #5	CC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CCC2C3C(O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	4620.1	Standard polar	33892256
Cholylcysteine,5TMS,isomer #6	CC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)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	4156.6	Semi standard non polar	33892256
Cholylcysteine,5TMS,isomer #6	CC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)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	4134.1	Standard non polar	33892256
Cholylcysteine,5TMS,isomer #6	CC(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)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	4562.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholylcysteine 10V, Positive-QTOF	splash10-02ta-0000930000-3be18e357b6416c0f69c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholylcysteine 20V, Positive-QTOF	splash10-03k9-3429850000-3025fa2f75cc4dd38011	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholylcysteine 40V, Positive-QTOF	splash10-004i-9622000000-6a7142b7cc94c09c70b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholylcysteine 10V, Negative-QTOF	splash10-03di-0000090000-bce74a073ed8c4374d40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholylcysteine 20V, Negative-QTOF	splash10-03e9-2001940000-c34e41794465e1bb3200	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholylcysteine 40V, Negative-QTOF	splash10-053r-9008630000-d2a7bb11db4b241872ac	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Intestine

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

Not Available

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

Not Available

Showing metabocard for Cholylcysteine (HMDB0242372)

MOL for HMDB0242372 (Cholylcysteine)

3D MOL for HMDB0242372 (Cholylcysteine)

3D SDF for HMDB0242372 (Cholylcysteine)

3D-SDF for HMDB0242372 (Cholylcysteine)

PDB for HMDB0242372 (Cholylcysteine)

3D PDB for HMDB0242372 (Cholylcysteine)

SMILES for HMDB0242372 (Cholylcysteine)

INCHI for HMDB0242372 (Cholylcysteine)

Structure for HMDB0242372 (Cholylcysteine)

3D Structure for HMDB0242372 (Cholylcysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra