MiMeDB: Showing metabocard for Deoxycholylcysteine (MMDBc0057260)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-11-10 23:38:07 UTC

Update Date

2024-04-30 20:57:04 UTC

Metabolite ID

MMDBc0057260

Metabolite Identification

Common Name

Deoxycholylcysteine

Description

NULL

Structure

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


  Mrv1652308302121522D          

 34 37  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
    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
 18 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0242415
     RDKit          3D
Deoxycholylcysteine
 79 82  0  0  0  0  0  0  0  0999 V2000
    2.3439   -3.8573    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -2.5725    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -1.7032    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -1.2586    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.3837    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -0.0895    2.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475    0.1307    0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441    0.9819    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    2.2969    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1730    3.4527    0.7007 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2692    0.3145    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167   -0.8189    0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272    0.9283    1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -2.2101   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -1.9002   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -1.2085   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.4963   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -0.7496   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -0.7726   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -0.2005   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965    1.0631   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478    0.8788    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997    2.2249    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418    2.4512    0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    3.2625    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535    2.7030    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    1.6443   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    2.3559   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.5901    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    1.1337    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409    0.1551    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    0.5484   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -1.2669    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -1.7447    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -4.6307    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -4.2770    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -3.7241   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -2.9985    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8180    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -2.2823    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -2.0731   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -0.6501   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -0.1184   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570    1.1858    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510    2.2021   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524    2.7744    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815    3.1747    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9712    0.4750    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -3.1856   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -2.8294   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -1.3163   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -1.6820   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.1607   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -2.6054   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -1.4083    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -0.4138   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -1.8777   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493   -0.0995   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493   -0.9725   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439    1.8329   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688    0.1496    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    0.4074    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4575    2.2805    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3066    3.2951   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413    3.6535   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752    4.1199    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    3.5610    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    2.2504    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    1.8267   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    3.3128   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    2.7233   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    0.5311    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    1.7616   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    1.9215    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829    0.3486    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    1.5042   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -1.0863    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163   -1.5963    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -2.7833    1.9993 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 14  1  0
 33 17  1  0
 29 18  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
M  END


  Mrv1652308302121522D          

 34 37  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
    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
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 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
 18 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057260

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CCC(=O)NC(CS)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO5S/c1-15(4-9-24(31)28-22(14-34)25(32)33)19-7-8-20-18-6-5-16-12-17(29)10-11-26(16,2)21(18)13-23(30)27(19,20)3/h15-23,29-30,34H,4-14H2,1-3H3,(H,28,31)(H,32,33)

> <INCHI_KEY>
CBETXCRGHYBMPS-UHFFFAOYSA-N

> <FORMULA>
C27H45NO5S

> <MOLECULAR_WEIGHT>
495.72

> <EXACT_MASS>
495.301844727

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.81688064202004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.3032922256666657

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.049481600943299

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.752998310859828

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3099981187716577

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
134.2205

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242415
     RDKit          3D
Deoxycholylcysteine
 79 82  0  0  0  0  0  0  0  0999 V2000
    2.3439   -3.8573    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -2.5725    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -1.7032    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -1.2586    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.3837    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -0.0895    2.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475    0.1307    0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441    0.9819    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    2.2969    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1730    3.4527    0.7007 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2692    0.3145    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167   -0.8189    0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272    0.9283    1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -2.2101   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -1.9002   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -1.2085   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.4963   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -0.7496   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -0.7726   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -0.2005   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965    1.0631   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478    0.8788    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997    2.2249    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418    2.4512    0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    3.2625    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535    2.7030    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    1.6443   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    2.3559   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.5901    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    1.1337    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409    0.1551    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    0.5484   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -1.2669    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -1.7447    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -4.6307    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -4.2770    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -3.7241   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -2.9985    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8180    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -2.2823    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -2.0731   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -0.6501   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -0.1184   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570    1.1858    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510    2.2021   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524    2.7744    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815    3.1747    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9712    0.4750    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -3.1856   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -2.8294   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -1.3163   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -1.6820   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.1607   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -2.6054   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -1.4083    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -0.4138   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -1.8777   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493   -0.0995   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493   -0.9725   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439    1.8329   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688    0.1496    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    0.4074    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4575    2.2805    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3066    3.2951   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413    3.6535   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752    4.1199    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    3.5610    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    2.2504    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    1.8267   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    3.3128   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    2.7233   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    0.5311    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    1.7616   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    1.9215    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829    0.3486    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    1.5042   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -1.0863    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163   -1.5963    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -2.7833    1.9993 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 14  1  0
 33 17  1  0
 29 18  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  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  C   UNK     0       9.036   4.992   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.564   5.182   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.163   6.601   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.691   6.791   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.291   8.210   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.621   5.563   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.021   4.145   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.493   3.954   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.422   2.726   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.894   2.535   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.823   1.307   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.224  -0.111   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.153  -1.340   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.696  -0.302   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.492  -1.621   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.376  -3.020   0.000  0.00  0.00           C+0
HETATM   34  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   33                                                  
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   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   16   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   12   15   32                                             
CONECT   32   31                                                            
CONECT   33    4   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0242415
HETATM    1  C1  UNL     1       2.344  -3.857   0.171  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.691  -2.572   0.716  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.759  -1.703   1.182  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.811  -1.259   0.228  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.831  -0.384   0.858  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.690  -0.089   2.068  1.00  0.00           O  
HETATM    7  N1  UNL     1       5.947   0.131   0.165  1.00  0.00           N  
HETATM    8  C6  UNL     1       6.944   0.982   0.768  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.961   2.297   0.038  1.00  0.00           C  
HETATM   10  S1  UNL     1       8.173   3.453   0.701  1.00  0.00           S  
HETATM   11  C8  UNL     1       8.269   0.314   0.677  1.00  0.00           C  
HETATM   12  O2  UNL     1       8.417  -0.819   0.158  1.00  0.00           O  
HETATM   13  O3  UNL     1       9.427   0.928   1.173  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.581  -2.210  -0.115  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.695  -1.900  -1.541  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.637  -1.209  -1.898  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.467  -1.496  -0.712  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.722  -0.750  -0.529  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.502  -0.773  -1.823  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.857  -0.201  -1.585  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.896   1.063  -0.795  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.648   0.879   0.531  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.200   2.225   0.919  1.00  0.00           C  
HETATM   24  O4  UNL     1      -7.342   2.451   0.146  1.00  0.00           O  
HETATM   25  C19 UNL     1      -5.153   3.263   0.552  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.754   2.703   0.582  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.523   1.644  -0.495  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.952   2.356  -1.665  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.615   0.590   0.122  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.232   1.134   0.230  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.141   0.155   0.480  1.00  0.00           C  
HETATM   32  O5  UNL     1       0.929   0.548  -0.368  1.00  0.00           O  
HETATM   33  C26 UNL     1      -0.469  -1.267   0.420  1.00  0.00           C  
HETATM   34  C27 UNL     1      -1.028  -1.745   1.739  1.00  0.00           C  
HETATM   35  H1  UNL     1       1.530  -4.631   0.070  1.00  0.00           H  
HETATM   36  H2  UNL     1       3.066  -4.277   0.891  1.00  0.00           H  
HETATM   37  H3  UNL     1       2.762  -3.724  -0.823  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.221  -2.999   1.680  1.00  0.00           H  
HETATM   39  H5  UNL     1       2.399  -0.818   1.790  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.334  -2.282   1.976  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.357  -2.073  -0.272  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.363  -0.650  -0.582  1.00  0.00           H  
HETATM   43  H9  UNL     1       6.059  -0.118  -0.839  1.00  0.00           H  
HETATM   44  H10 UNL     1       6.657   1.186   1.822  1.00  0.00           H  
HETATM   45  H11 UNL     1       7.151   2.202  -1.049  1.00  0.00           H  
HETATM   46  H12 UNL     1       5.952   2.774   0.142  1.00  0.00           H  
HETATM   47  H13 UNL     1       9.482   3.175   0.291  1.00  0.00           H  
HETATM   48  H14 UNL     1       9.971   0.475   1.898  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.045  -3.186  -0.132  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.728  -2.829  -2.192  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.543  -1.316  -1.902  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.110  -1.682  -2.789  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.481  -0.161  -2.148  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.674  -2.605  -0.715  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.350  -1.408   0.150  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.978  -0.414  -2.697  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.667  -1.878  -2.024  1.00  0.00           H  
HETATM   58  H24 UNL     1      -5.449  -0.100  -2.544  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.449  -0.972  -1.008  1.00  0.00           H  
HETATM   60  H26 UNL     1      -5.444   1.833  -1.385  1.00  0.00           H  
HETATM   61  H27 UNL     1      -6.469   0.150   0.282  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.035   0.407   1.297  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.457   2.281   2.006  1.00  0.00           H  
HETATM   64  H30 UNL     1      -7.307   3.295  -0.355  1.00  0.00           H  
HETATM   65  H31 UNL     1      -5.341   3.653  -0.468  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.175   4.120   1.256  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.058   3.561   0.492  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.543   2.250   1.587  1.00  0.00           H  
HETATM   69  H35 UNL     1      -2.271   1.827  -2.314  1.00  0.00           H  
HETATM   70  H36 UNL     1      -2.424   3.313  -1.380  1.00  0.00           H  
HETATM   71  H37 UNL     1      -3.804   2.723  -2.302  1.00  0.00           H  
HETATM   72  H38 UNL     1      -3.002   0.531   1.190  1.00  0.00           H  
HETATM   73  H39 UNL     1      -1.060   1.762  -0.687  1.00  0.00           H  
HETATM   74  H40 UNL     1      -1.242   1.922   1.045  1.00  0.00           H  
HETATM   75  H41 UNL     1       0.283   0.349   1.516  1.00  0.00           H  
HETATM   76  H42 UNL     1       1.115   1.504  -0.148  1.00  0.00           H  
HETATM   77  H43 UNL     1      -0.613  -1.086   2.528  1.00  0.00           H  
HETATM   78  H44 UNL     1      -2.116  -1.596   1.748  1.00  0.00           H  
HETATM   79  H45 UNL     1      -0.745  -2.783   1.999  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   14   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6    6    7
CONECT    7    8   43
CONECT    8    9   11   44
CONECT    9   10   45   46
CONECT   10   47
CONECT   11   12   12   13
CONECT   13   48
CONECT   14   15   33   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   33   54
CONECT   18   19   29   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   27   60
CONECT   22   23   61   62
CONECT   23   24   25   63
CONECT   24   64
CONECT   25   26   65   66
CONECT   26   27   67   68
CONECT   27   28   29
CONECT   28   69   70   71
CONECT   29   30   72
CONECT   30   31   73   74
CONECT   31   32   33   75
CONECT   32   76
CONECT   33   34
CONECT   34   77   78   79
END

HMDB0242415
     RDKit          3D
Deoxycholylcysteine
 79 82  0  0  0  0  0  0  0  0999 V2000
    2.3439   -3.8573    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -2.5725    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -1.7032    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -1.2586    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.3837    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -0.0895    2.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475    0.1307    0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441    0.9819    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    2.2969    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1730    3.4527    0.7007 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2692    0.3145    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167   -0.8189    0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272    0.9283    1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -2.2101   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -1.9002   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -1.2085   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -1.4963   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -0.7496   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -0.7726   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -0.2005   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965    1.0631   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478    0.8788    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997    2.2249    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418    2.4512    0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    3.2625    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535    2.7030    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    1.6443   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    2.3559   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.5901    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    1.1337    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409    0.1551    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    0.5484   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -1.2669    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -1.7447    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -4.6307    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -4.2770    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -3.7241   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -2.9985    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8180    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -2.2823    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -2.0731   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -0.6501   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -0.1184   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570    1.1858    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510    2.2021   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524    2.7744    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815    3.1747    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9712    0.4750    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -3.1856   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -2.8294   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -1.3163   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -1.6820   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.1607   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -2.6054   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -1.4083    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -0.4138   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -1.8777   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493   -0.0995   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493   -0.9725   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439    1.8329   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688    0.1496    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    0.4074    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4575    2.2805    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3066    3.2951   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413    3.6535   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752    4.1199    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    3.5610    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    2.2504    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    1.8267   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    3.3128   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    2.7233   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    0.5311    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    1.7616   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    1.9215    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829    0.3486    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    1.5042   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -1.0863    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163   -1.5963    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -2.7833    1.9993 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 14  1  0
 33 17  1  0
 29 18  1  0
 27 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
M  END

Synonyms

Value	Source
2-[(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-1-hydroxypentylidene)amino]-3-sulfanylpropanoate	HMDB
2-[(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-1-hydroxypentylidene)amino]-3-sulphanylpropanoate	HMDB
2-[(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-1-hydroxypentylidene)amino]-3-sulphanylpropanoic acid	HMDB
Deoxycholylcysteine	HMDB
Cys-Deoxycho	HMDB
Cys-DCA	HMDB
Cystodeoxycholic acid	HMDB
Cystodeoxycholate	HMDB

Molecular Formula

C₂₇H₄₅NO₅S

Average Mass

495.72

Monoisotopic Mass

495.301844727

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NC(CS)C(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C27H45NO5S/c1-15(4-9-24(31)28-22(14-34)25(32)33)19-7-8-20-18-6-5-16-12-17(29)10-11-26(16,2)21(18)13-23(30)27(19,20)3/h15-23,29-30,34H,4-14H2,1-3H3,(H,28,31)(H,32,33)

InChI Key

CBETXCRGHYBMPS-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
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
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
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

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00091 g/L	ALOGPS
logP	3.46	ALOGPS
logP	3.3	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-0.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.22 m³·mol⁻¹	ChemAxon
Polarizability	56.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fc0-0122900000-4f6889ae22accf237944	2021-09-24	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uea-0000900000-19eef035ae5d02e112ce	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-2416900000-e8696674ce9682705063	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-9812000000-a0e62109f93bfc9ab817	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-80044ffbc812e38fc356	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1003900000-79b29fcfa3acf837aea1	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9018700000-f3628d39efdfba07e2c4	2021-10-12	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Intestine

Tissue Locations

Intestine

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Source Type	Activity	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Intestine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0242415

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

156963140

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Guzior DV, Quinn RA: Review: microbial transformations of human bile acids. Microbiome. 2021 Jun 14;9(1):140. doi: 10.1186/s40168-021-01101-1. [PubMed:34127070 ]
Quinn RA, Melnik AV, Vrbanac A, Fu T, Patras KA, Christy MP, Bodai Z, Belda-Ferre P, Tripathi A, Chung LK, Downes M, Welch RD, Quinn M, Humphrey G, Panitchpakdi M, Weldon KC, Aksenov A, da Silva R, Avila-Pacheco J, Clish C, Bae S, Mallick H, Franzosa EA, Lloyd-Price J, Bussell R, Thron T, Nelson AT, Wang M, Leszczynski E, Vargas F, Gauglitz JM, Meehan MJ, Gentry E, Arthur TD, Komor AC, Poulsen O, Boland BS, Chang JT, Sandborn WJ, Lim M, Garg N, Lumeng JC, Xavier RJ, Kazmierczak BI, Jain R, Egan M, Rhee KE, Ferguson D, Raffatellu M, Vlamakis H, Haddad GG, Siegel D, Huttenhower C, Mazmanian SK, Evans RM, Nizet V, Knight R, Dorrestein PC: Global chemical effects of the microbiome include new bile-acid conjugations. Nature. 2020 Mar;579(7797):123-129. doi: 10.1038/s41586-020-2047-9. Epub 2020 Feb 26. [PubMed:32103176 ]

Showing metabocard for Deoxycholylcysteine (MMDBc0057260)

MOL for #<Metabolite:0x00007f3dbcc9d348>

3D MOL for #<Metabolite:0x00007f3dbcc9d348>

3D SDF for #<Metabolite:0x00007f3dbcc9d348>

3D-SDF for #<Metabolite:0x00007f3dbcc9d348>

PDB for #<Metabolite:0x00007f3dbcc9d348>

3D PDB for #<Metabolite:0x00007f3dbcc9d348>

SMILES for #<Metabolite:0x00007f3dbcc9d348>

INCHI for #<Metabolite:0x00007f3dbcc9d348>

Structure for #<Metabolite:0x00007f3dbcc9d348>

3D Structure for #<Metabolite:0x00007f3dbcc9d348>