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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-13 13:15:59 UTC

Update Date

2021-09-14 15:37:36 UTC

HMDB ID

HMDB0004157

Secondary Accession Numbers

HMDB04157

Metabolite Identification

Common Name

Stercobilinogen

Description

Stercobilinogen is a tetrapyrrole chemical compound that is the parent compound of stercobilin, the pigment that is responsible for the brown color of feces. Stercobilinogen is formed through the reduction of its parent compound uroblinogen. Urobilinogen is actually generated through the degradation of heme, the red pigment in haemoglobin and red blood cells (RBCs). RBCs have a life span of about 120 days. When the RBCs have reached the end of their useful lifespan, the cells are engulfed by macrophages and their constituents recycled or disposed of. Heme is broken down when the heme ring is opened by the enzyme known as heme oxygenase, which is found in the endoplasmic reticulum of the macrophages. The oxidation process produces the linear tetrapyrrole known as biliverdin along with ferric iron (Fe3+), and carbon monoxide (CO). In the next reaction, a second methylene group (located between rings III and IV of the porphyrin ring) is reduced by the enzyme known as biliverdin reductase, producing bilirubin. Bilirubin is significantly less extensively conjugated than biliverdin. This reduction causes a change in the color of the biliverdin molecule from blue-green (vert or verd for green) to yellow-red, which is the color of bilirubin (ruby or rubi for red). In plasma virtually all the bilirubin is tightly bound to plasma proteins, largely albumin, because it is only sparingly soluble in aqueous solutions at physiological pH. In the sinusoids unconjugated bilirubin dissociates from albumin, enters the liver cells across the cell membrane through non-ionic diffusion to the smooth endoplasmatic reticulum. In hepatocytes, bilirubin-UDP-glucuronyltransferase (bilirubin-UGT) adds 2 additional glucuronic acid molecules to bilirubin to produce the more water-soluble version of the molecule known as bilirubin diglucuronide. The bilirubin diglucuronide is transferred rapidly across the canalicular membrane into the bile canaliculi where it is then excreted as bile into the large intestine. The bilirubin is further degraded (reduced) by microbes present in the large intestine to form a colorless product known as urobilinogen. Urobilinogen that remains in the colon can either be reduced to stercobilinogen and finally oxidized to stercobilin, or it can be directly reduced to stercobilin. Stercobilinogen (aso known as L-urobilinogen) is closely related to two other compounds: mesobilirubinogen (also known as I-urobilinogen) and urobilinogen (also known as D-urobilinogen). Specifically, urobilinogen can be reduced to form mesobilirubinogen, and mesobilirubinogen can be further reduced to form stercobilinogen. Confusingly, however, all three of these compounds are frequently collectively referred to as "urobilinogens".

Structure

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

  Mrv1652304202022172D          

 45 48  0  0  0  0            999 V2000
   -1.8645   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -1.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    0.1464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    1.3024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0459    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2469    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    1.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -3.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -3.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -5.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -5.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2469    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    1.3024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0460    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.1464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    1.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -3.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -5.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -5.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -0.0251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8389   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.0251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 35  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  2  2  0  0  0  0
  3  2  1  0  0  0  0
  2 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6 37  1  0  0  0  0
 14  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 42 35  1  0  0  0  0
  8 42  1  0  0  0  0
 11 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 15 26  1  0  0  0  0
 17 15  1  0  0  0  0
 20 15  2  0  0  0  0
 36 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 44 32  1  0  0  0  0
 27 44  1  0  0  0  0
 36 44  1  0  0  0  0
 29 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 33  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 37 38  1  0  0  0  0
 38 40  1  0  0  0  0
 40 39  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  6  0  0  0
 44 45  1  1  0  0  0
M  END

HMDB0004157
     RDKit          3D
Stercobilinogen
 91 94  0  0  0  0  0  0  0  0999 V2000
   -7.4972    4.4750    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8993    3.5200    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048    2.1070    0.7215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9520    2.0767   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9442    3.0294   -1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    0.8465   -0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    0.2973    0.7927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8099    0.2336    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -0.5912    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -0.1257   -0.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -1.1577   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -0.8413   -1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -0.9140   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    0.1027   -0.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -0.2169    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    0.6676    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434    1.4845    0.1605 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7142    0.8480   -0.6349 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7499    1.8359   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017    1.7682   -1.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6259    2.9088    0.1547 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9665    3.1992    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231    2.3202    1.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7724    3.3971    1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911    4.2522    2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.4718   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -2.3131   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -1.9148   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -3.2074   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -2.9464   -3.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -2.3361   -3.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -1.1848   -3.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349   -3.0141   -4.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -2.3061   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -3.6100   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -4.8431   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -4.8859   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -5.9027   -0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -3.8484   -1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -1.9792    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590   -2.9106    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0241    1.2138    1.6518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9542    0.4377    2.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9620    3.9670   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    5.2441   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3060    5.0544    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8169    0.4328   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006   -0.7082    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7160    0.8934   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -1.6092   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    0.1211   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    1.0059   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    0.0031    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    1.3184    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    2.2526   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -0.1061   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543    3.8458   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    2.4949    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2613    4.2513    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391    3.0826    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    1.6560    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    4.0109    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    2.9402    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    3.6534    3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    4.8851    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    4.9719    3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -1.8980    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -2.4061   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -3.3632    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -3.7272   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4178   -2.4873   -4.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8373    1.0925    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 90  1  0
 43 91  1  0
M  END

  Mrv1652304202022172D          

 45 48  0  0  0  0            999 V2000
   -1.8645   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -1.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1207    0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    0.1464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    1.3024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0459    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2469    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    1.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -3.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -3.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -5.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -5.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2469    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    1.3024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0460    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.1464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    1.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8809   -5.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -5.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -0.0251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8389   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.0251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 35  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  2  2  0  0  0  0
  3  2  1  0  0  0  0
  2 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6 37  1  0  0  0  0
 14  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 42 35  1  0  0  0  0
  8 42  1  0  0  0  0
 11 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 15 26  1  0  0  0  0
 17 15  1  0  0  0  0
 20 15  2  0  0  0  0
 36 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
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 44 32  1  0  0  0  0
 27 44  1  0  0  0  0
 36 44  1  0  0  0  0
 29 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 33  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 37 38  1  0  0  0  0
 38 40  1  0  0  0  0
 40 39  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  6  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0004157

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(C[C@]4([H])NC(=O)[C@H](C)[C@H]4CC)N3)N2)NC(=O)[C@H](CC)[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1

> <INCHI_KEY>
VKGRRZVYCXLHII-OLFWPHQKSA-N

> <FORMULA>
C33H48N4O6

> <MOLECULAR_WEIGHT>
596.769

> <EXACT_MASS>
596.357385282

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.39767606637673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-{[(2S,3R,4R)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2S,3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.9994254876666675

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.649226694644768

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046446349310869

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8877558453654916

> <JCHEM_POLAR_SURFACE_AREA>
164.38

> <JCHEM_REFRACTIVITY>
164.97719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-stercobilinogen

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004157
     RDKit          3D
Stercobilinogen
 91 94  0  0  0  0  0  0  0  0999 V2000
   -7.4972    4.4750    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8993    3.5200    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048    2.1070    0.7215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9520    2.0767   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9442    3.0294   -1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    0.8465   -0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    0.2973    0.7927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8099    0.2336    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -0.5912    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -0.1257   -0.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -1.1577   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -0.8413   -1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -0.9140   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    0.1027   -0.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -0.2169    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    0.6676    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434    1.4845    0.1605 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7142    0.8480   -0.6349 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7499    1.8359   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017    1.7682   -1.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6259    2.9088    0.1547 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9665    3.1992    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231    2.3202    1.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7724    3.3971    1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911    4.2522    2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.4718   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -2.3131   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -1.9148   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -3.2074   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -2.9464   -3.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -2.3361   -3.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -1.1848   -3.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349   -3.0141   -4.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -2.3061   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -3.6100   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -4.8431   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -4.8859   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -5.9027   -0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -3.8484   -1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -1.9792    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590   -2.9106    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0241    1.2138    1.6518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9542    0.4377    2.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9620    3.9670   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    5.2441   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2337    1.0059   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    0.0031    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    1.3184    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    2.2526   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -0.1061   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543    3.8458   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2613    4.2513    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391    3.0826    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    1.6560    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    4.0109    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    2.9402    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    3.6534    3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    4.8851    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    4.9719    3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -1.8980    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -2.4061   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -3.3632    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -3.7272   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3922   -3.9282   -3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -2.3139   -3.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -2.4873   -4.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -3.5692   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -3.7099   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -5.2947    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -5.6451   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -3.6289   -2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -3.7399    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256   -3.1863    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -2.3027    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    1.8181    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3108   -0.5006    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260    0.3001    3.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8373    1.0925    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 10 11  1  0
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 13 14  1  0
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 17 18  1  0
 18 19  1  0
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 15 26  2  0
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  7 42  1  0
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 42  3  1  0
 40  9  2  0
 28 13  2  0
 23 17  1  0
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 16 58  1  0
 16 59  1  0
 17 60  1  6
 18 61  1  0
 21 62  1  6
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  1
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 33 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 39 84  1  0
 41 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  1
 43 89  1  0
 43 90  1  0
 43 91  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      -3.480  -2.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.465  -4.164   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.940  -2.700   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.956  -4.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.421  -4.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.710  -5.069   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.092   1.805   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.253   0.273   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.499   2.431   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.819   3.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.529   1.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.061   1.448   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.687   2.854   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.758   2.575   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.465  -4.164   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.481  -2.700   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.941  -2.700   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.956  -4.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.421  -4.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.711  -5.069   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.711  -6.609   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.044  -7.379   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.711  -9.689   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.044  -8.919   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.378  -9.689   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000  -4.640   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.529   1.287   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.061   1.448   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.499   2.431   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.819   3.938   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.284   4.413   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.253   0.273   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.092   1.805   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.758   2.575   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.386  -1.454   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.386  -1.454   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.710  -6.609   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.044  -7.379   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.378  -9.689   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.044  -8.919   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.710  -9.689   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.759  -0.047   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      -5.299  -0.047   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0       3.759  -0.047   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0       5.299  -0.047   0.000  0.00  0.00           H+0
CONECT    1   35    3    4                                                  
CONECT    2    6    3   26                                                  
CONECT    3    1    2                                                       
CONECT    4    1    6    5                                                  
CONECT    5    4                                                            
CONECT    6    2    4   37                                                  
CONECT    7   14    8    9                                                  
CONECT    8    7   42                                                       
CONECT    9    7   11   10                                                  
CONECT   10    9                                                            
CONECT   11   42    9   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    7                                                            
CONECT   15   26   17   20                                                  
CONECT   16   36   17   18                                                  
CONECT   17   15   16                                                       
CONECT   18   16   20   19                                                  
CONECT   19   18                                                            
CONECT   20   15   18   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   24                                                       
CONECT   23   24                                                            
CONECT   24   22   23   25                                                  
CONECT   25   24                                                            
CONECT   26    2   15                                                       
CONECT   27   44   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   33   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   44   33                                                       
CONECT   33   29   32   34                                                  
CONECT   34   33                                                            
CONECT   35    1   42                                                       
CONECT   36   16   44                                                       
CONECT   37    6   38                                                       
CONECT   38   37   40                                                       
CONECT   39   40                                                            
CONECT   40   38   39   41                                                  
CONECT   41   40                                                            
CONECT   42   35    8   11   43                                             
CONECT   43   42                                                            
CONECT   44   32   27   36   45                                             
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0004157
HETATM    1  C1  UNL     1      -7.497   4.475   0.293  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.899   3.520   1.267  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.805   2.107   0.721  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.952   2.077  -0.513  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.944   3.029  -1.336  1.00  0.00           O  
HETATM    6  N1  UNL     1      -5.240   0.846  -0.516  1.00  0.00           N  
HETATM    7  C5  UNL     1      -5.207   0.297   0.793  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.810   0.234   1.373  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.876  -0.591   0.580  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.940  -0.126  -0.241  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.250  -1.158  -0.820  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.152  -0.841  -1.759  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.210  -0.914  -1.194  1.00  0.00           C  
HETATM   14  N3  UNL     1       1.709   0.103  -0.426  1.00  0.00           N  
HETATM   15  C11 UNL     1       2.925  -0.217   0.069  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.772   0.668   0.923  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.743   1.485   0.161  1.00  0.00           C  
HETATM   18  N4  UNL     1       5.714   0.848  -0.635  1.00  0.00           N  
HETATM   19  C14 UNL     1       6.750   1.836  -0.857  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.602   1.768  -1.766  1.00  0.00           O  
HETATM   21  C15 UNL     1       6.626   2.909   0.155  1.00  0.00           C  
HETATM   22  C16 UNL     1       7.966   3.199   0.817  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.623   2.320   1.115  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.772   3.397   1.746  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.591   4.252   2.700  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.198  -1.472  -0.403  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.392  -2.313  -0.115  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.129  -1.915  -1.198  1.00  0.00           C  
HETATM   29  C23 UNL     1       2.128  -3.207  -1.942  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.499  -2.946  -3.419  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.813  -2.336  -3.576  1.00  0.00           C  
HETATM   32  O3  UNL     1       4.026  -1.185  -3.135  1.00  0.00           O  
HETATM   33  O4  UNL     1       4.835  -3.014  -4.208  1.00  0.00           O  
HETATM   34  C26 UNL     1      -1.810  -2.306  -0.312  1.00  0.00           C  
HETATM   35  C27 UNL     1      -1.324  -3.610  -0.707  1.00  0.00           C  
HETATM   36  C28 UNL     1      -2.040  -4.843  -0.444  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.389  -4.886  -1.067  1.00  0.00           C  
HETATM   38  O5  UNL     1      -4.142  -5.903  -0.925  1.00  0.00           O  
HETATM   39  O6  UNL     1      -3.899  -3.848  -1.823  1.00  0.00           O  
HETATM   40  C30 UNL     1      -2.827  -1.979   0.565  1.00  0.00           C  
HETATM   41  C31 UNL     1      -3.659  -2.911   1.317  1.00  0.00           C  
HETATM   42  C32 UNL     1      -6.024   1.214   1.652  1.00  0.00           C  
HETATM   43  C33 UNL     1      -6.954   0.438   2.573  1.00  0.00           C  
HETATM   44  H1  UNL     1      -7.962   3.967  -0.575  1.00  0.00           H  
HETATM   45  H2  UNL     1      -6.764   5.244  -0.062  1.00  0.00           H  
HETATM   46  H3  UNL     1      -8.306   5.054   0.782  1.00  0.00           H  
HETATM   47  H4  UNL     1      -7.541   3.473   2.169  1.00  0.00           H  
HETATM   48  H5  UNL     1      -5.904   3.892   1.571  1.00  0.00           H  
HETATM   49  H6  UNL     1      -7.802   1.691   0.521  1.00  0.00           H  
HETATM   50  H7  UNL     1      -4.817   0.433  -1.371  1.00  0.00           H  
HETATM   51  H8  UNL     1      -5.701  -0.708   0.852  1.00  0.00           H  
HETATM   52  H9  UNL     1      -3.915  -0.138   2.417  1.00  0.00           H  
HETATM   53  H10 UNL     1      -3.409   1.255   1.431  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.716   0.893  -0.454  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.256  -1.609  -2.593  1.00  0.00           H  
HETATM   56  H13 UNL     1      -0.304   0.121  -2.287  1.00  0.00           H  
HETATM   57  H14 UNL     1       1.234   1.006  -0.237  1.00  0.00           H  
HETATM   58  H15 UNL     1       4.346   0.003   1.620  1.00  0.00           H  
HETATM   59  H16 UNL     1       3.138   1.318   1.566  1.00  0.00           H  
HETATM   60  H17 UNL     1       4.186   2.253  -0.479  1.00  0.00           H  
HETATM   61  H18 UNL     1       5.754  -0.106  -1.025  1.00  0.00           H  
HETATM   62  H19 UNL     1       6.254   3.846  -0.310  1.00  0.00           H  
HETATM   63  H20 UNL     1       8.753   2.495   0.411  1.00  0.00           H  
HETATM   64  H21 UNL     1       8.261   4.251   0.607  1.00  0.00           H  
HETATM   65  H22 UNL     1       7.839   3.083   1.896  1.00  0.00           H  
HETATM   66  H23 UNL     1       6.096   1.656   1.835  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.331   4.011   0.934  1.00  0.00           H  
HETATM   68  H25 UNL     1       3.983   2.940   2.369  1.00  0.00           H  
HETATM   69  H26 UNL     1       6.111   3.653   3.451  1.00  0.00           H  
HETATM   70  H27 UNL     1       6.264   4.885   2.089  1.00  0.00           H  
HETATM   71  H28 UNL     1       4.874   4.972   3.190  1.00  0.00           H  
HETATM   72  H29 UNL     1       4.873  -1.898   0.793  1.00  0.00           H  
HETATM   73  H30 UNL     1       5.093  -2.406  -0.943  1.00  0.00           H  
HETATM   74  H31 UNL     1       4.074  -3.363   0.156  1.00  0.00           H  
HETATM   75  H32 UNL     1       1.189  -3.727  -1.986  1.00  0.00           H  
HETATM   76  H33 UNL     1       2.943  -3.844  -1.529  1.00  0.00           H  
HETATM   77  H34 UNL     1       2.392  -3.928  -3.910  1.00  0.00           H  
HETATM   78  H35 UNL     1       1.671  -2.314  -3.829  1.00  0.00           H  
HETATM   79  H36 UNL     1       5.418  -2.487  -4.851  1.00  0.00           H  
HETATM   80  H37 UNL     1      -1.119  -3.569  -1.818  1.00  0.00           H  
HETATM   81  H38 UNL     1      -0.292  -3.710  -0.241  1.00  0.00           H  
HETATM   82  H39 UNL     1      -1.988  -5.295   0.561  1.00  0.00           H  
HETATM   83  H40 UNL     1      -1.481  -5.645  -1.059  1.00  0.00           H  
HETATM   84  H41 UNL     1      -3.483  -3.629  -2.731  1.00  0.00           H  
HETATM   85  H42 UNL     1      -3.136  -3.740   1.826  1.00  0.00           H  
HETATM   86  H43 UNL     1      -4.626  -3.186   0.846  1.00  0.00           H  
HETATM   87  H44 UNL     1      -4.034  -2.303   2.218  1.00  0.00           H  
HETATM   88  H45 UNL     1      -5.329   1.818   2.285  1.00  0.00           H  
HETATM   89  H46 UNL     1      -7.311  -0.501   2.110  1.00  0.00           H  
HETATM   90  H47 UNL     1      -6.426   0.300   3.530  1.00  0.00           H  
HETATM   91  H48 UNL     1      -7.837   1.092   2.767  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   42   49
CONECT    4    5    5    6
CONECT    6    7   50
CONECT    7    8   42   51
CONECT    8    9   52   53
CONECT    9   10   40   40
CONECT   10   11   54
CONECT   11   12   34   34
CONECT   12   13   55   56
CONECT   13   14   28   28
CONECT   14   15   57
CONECT   15   16   26   26
CONECT   16   17   58   59
CONECT   17   18   23   60
CONECT   18   19   61
CONECT   19   20   20   21
CONECT   21   22   23   62
CONECT   22   63   64   65
CONECT   23   24   66
CONECT   24   25   67   68
CONECT   25   69   70   71
CONECT   26   27   28
CONECT   27   72   73   74
CONECT   28   29
CONECT   29   30   75   76
CONECT   30   31   77   78
CONECT   31   32   32   33
CONECT   33   79
CONECT   34   35   40
CONECT   35   36   80   81
CONECT   36   37   82   83
CONECT   37   38   38   39
CONECT   39   84
CONECT   40   41
CONECT   41   85   86   87
CONECT   42   43   88
CONECT   43   89   90   91
END

HMDB0004157
     RDKit          3D
Stercobilinogen
 91 94  0  0  0  0  0  0  0  0999 V2000
   -7.4972    4.4750    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8993    3.5200    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048    2.1070    0.7215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9520    2.0767   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9442    3.0294   -1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    0.8465   -0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    0.2973    0.7927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8099    0.2336    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -0.5912    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -0.1257   -0.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -1.1577   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -0.8413   -1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -0.9140   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    0.1027   -0.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -0.2169    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    0.6676    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434    1.4845    0.1605 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7142    0.8480   -0.6349 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7499    1.8359   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017    1.7682   -1.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6259    2.9088    0.1547 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9665    3.1992    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231    2.3202    1.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7724    3.3971    1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911    4.2522    2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.4718   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -2.3131   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -1.9148   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -3.2074   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -2.9464   -3.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -2.3361   -3.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -1.1848   -3.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349   -3.0141   -4.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -2.3061   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -3.6100   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -4.8431   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -4.8859   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -5.9027   -0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -3.8484   -1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -1.9792    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590   -2.9106    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0241    1.2138    1.6518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9542    0.4377    2.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9620    3.9670   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    5.2441   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3060    5.0544    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5413    3.4731    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9041    3.8922    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8015    1.6912    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169    0.4328   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006   -0.7082    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154   -0.1384    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    1.2547    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    0.8934   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -1.6092   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    0.1211   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    1.0059   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    0.0031    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    1.3184    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    2.2526   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -0.1061   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543    3.8458   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    2.4949    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2613    4.2513    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391    3.0826    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    1.6560    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    4.0109    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    2.9402    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    3.6534    3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    4.8851    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    4.9719    3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -1.8980    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -2.4061   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -3.3632    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -3.7272   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433   -3.8437   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -3.9282   -3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -2.3139   -3.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -2.4873   -4.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -3.5692   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -3.7099   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -5.2947    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -5.6451   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -3.6289   -2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -3.7399    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256   -3.1863    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -2.3027    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    1.8181    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3108   -0.5006    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260    0.3001    3.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8373    1.0925    2.7671 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 15 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
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 31 32  2  0
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 11 34  2  0
 34 35  1  0
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 34 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 42  3  1  0
 40  9  2  0
 28 13  2  0
 23 17  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  6
  6 50  1  0
  7 51  1  6
  8 52  1  0
  8 53  1  0
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 43 89  1  0
 43 90  1  0
 43 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R,3R,4S,16S,17R,18R)-2,17-Diethyl-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid	ChEBI
L-Stercobilinogen	ChEBI
(2R,3R,4S,16S,17R,18R)-2,17-Diethyl-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoate	Generator
Stercobilinogen ixα	HMDB
(-)-2,17-Diethyl-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-3,7,13,18-tetramethyl-1,19-dioxo-biline-8,12-dipropionic acid	HMDB
(-)-Stercobilinogen	HMDB
L-Urobilinogen	HMDB
Stercobilinogen ixalpha	HMDB
Stercobilinogen	ChEBI

Chemical Formula

C₃₃H₄₈N₄O₆

Average Molecular Weight

596.769

Monoisotopic Molecular Weight

596.357385282

IUPAC Name

3-(2-{[3-(2-carboxyethyl)-5-{[(2S,3R,4R)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2S,3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

Traditional Name

(-)-stercobilinogen

CAS Registry Number

17095-63-5

SMILES

[H][C@@]1(CC2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(C[C@]4([H])NC(=O)[C@H](C)[C@H]4CC)N3)N2)NC(=O)[C@H](CC)[C@H]1C

InChI Identifier

InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1

InChI Key

VKGRRZVYCXLHII-OLFWPHQKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Bilirubins

Direct Parent

Bilirubins

Alternative Parents

Substituents

Bilirubin skeleton
Dicarboxylic acid or derivatives
Substituted pyrrole
2-pyrrolidone
Pyrrolidone
Pyrrole
Heteroaromatic compound
Pyrrolidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

stercobilinogen (CHEBI:6320 )

Ontology

Not Available

Feces (PMID: 24628373)

Cellular substructure

Membrane (HMDB: HMDB0004157)

Source

Endogenous

Endogenous (HMDB: HMDB0004157)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	2.917	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	2.96	ALOGPS
logP	4	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	-0.89	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.38 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	164.98 m³·mol⁻¹	ChemAxon
Polarizability	68.4 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+H]+	234.362	30932474
DeepCCS	[M-H]-	232.537	30932474
DeepCCS	[M-2H]-	265.907	30932474
DeepCCS	[M+Na]+	239.968	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stercobilinogen	[H][C@@]1(CC2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(C[C@]4([H])NC(=O)[C@H](C)[C@H]4CC)N3)N2)NC(=O)[C@H](CC)[C@H]1C	6063.1	Standard polar	33892256
Stercobilinogen	[H][C@@]1(CC2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(C[C@]4([H])NC(=O)[C@H](C)[C@H]4CC)N3)N2)NC(=O)[C@H](CC)[C@H]1C	4684.1	Standard non polar	33892256
Stercobilinogen	[H][C@@]1(CC2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(C[C@]4([H])NC(=O)[C@H](C)[C@H]4CC)N3)N2)NC(=O)[C@H](CC)[C@H]1C	5165.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stercobilinogen,1TMS,isomer #1	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	4819.0	Semi standard non polar	33892256
Stercobilinogen,1TMS,isomer #2	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	4819.3	Semi standard non polar	33892256
Stercobilinogen,1TMS,isomer #3	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	4681.1	Semi standard non polar	33892256
Stercobilinogen,1TMS,isomer #4	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4867.7	Semi standard non polar	33892256
Stercobilinogen,1TMS,isomer #5	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4869.0	Semi standard non polar	33892256
Stercobilinogen,1TMS,isomer #6	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	4680.5	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #1	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	4715.8	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #10	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	4463.2	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #11	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4658.5	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #12	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4664.1	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #13	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4651.3	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #14	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4853.9	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #15	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4655.5	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #2	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	4576.3	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #3	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4770.2	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #4	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4776.3	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #5	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	4584.8	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #6	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	4576.5	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #7	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4773.5	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #8	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4773.5	Semi standard non polar	33892256
Stercobilinogen,2TMS,isomer #9	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	4584.3	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #1	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	4507.0	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #1	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	4516.2	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #1	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	5981.7	Standard polar	33892256
Stercobilinogen,3TMS,isomer #10	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4582.5	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #10	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4581.8	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #10	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	5984.7	Standard polar	33892256
Stercobilinogen,3TMS,isomer #11	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4575.7	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #11	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4560.4	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #11	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	6026.6	Standard polar	33892256
Stercobilinogen,3TMS,isomer #12	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4569.4	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #12	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4557.7	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #12	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	6018.1	Standard polar	33892256
Stercobilinogen,3TMS,isomer #13	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	4431.8	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #13	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	4525.1	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #13	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	5696.6	Standard polar	33892256
Stercobilinogen,3TMS,isomer #14	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4757.5	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #14	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4617.8	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #14	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	6284.2	Standard polar	33892256
Stercobilinogen,3TMS,isomer #15	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4570.5	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #15	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4579.9	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #15	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	5984.7	Standard polar	33892256
Stercobilinogen,3TMS,isomer #16	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4582.8	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #16	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4583.5	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #16	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	5977.3	Standard polar	33892256
Stercobilinogen,3TMS,isomer #17	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4512.1	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #17	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4563.6	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #17	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	5809.3	Standard polar	33892256
Stercobilinogen,3TMS,isomer #18	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4511.2	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #18	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4563.0	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #18	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	5809.5	Standard polar	33892256
Stercobilinogen,3TMS,isomer #19	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4695.2	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #19	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4630.3	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #19	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	6059.9	Standard polar	33892256
Stercobilinogen,3TMS,isomer #2	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4677.5	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #2	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4565.6	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #2	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	6273.0	Standard polar	33892256
Stercobilinogen,3TMS,isomer #20	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4693.1	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #20	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4601.9	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #20	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	6100.7	Standard polar	33892256
Stercobilinogen,3TMS,isomer #3	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4683.4	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #3	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4563.2	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #3	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	6272.5	Standard polar	33892256
Stercobilinogen,3TMS,isomer #4	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	4512.6	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #4	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	4534.2	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #4	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	5944.9	Standard polar	33892256
Stercobilinogen,3TMS,isomer #5	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4577.1	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #5	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4561.8	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #5	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	6019.0	Standard polar	33892256
Stercobilinogen,3TMS,isomer #6	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4567.9	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #6	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4556.8	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #6	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	6025.7	Standard polar	33892256
Stercobilinogen,3TMS,isomer #7	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	4431.8	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #7	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	4524.9	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #7	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	5696.6	Standard polar	33892256
Stercobilinogen,3TMS,isomer #8	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4757.5	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #8	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4617.8	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #8	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	6284.2	Standard polar	33892256
Stercobilinogen,3TMS,isomer #9	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4571.5	Semi standard non polar	33892256
Stercobilinogen,3TMS,isomer #9	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4581.6	Standard non polar	33892256
Stercobilinogen,3TMS,isomer #9	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	5977.2	Standard polar	33892256
Stercobilinogen,4TMS,isomer #1	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4514.8	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #1	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4525.1	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #1	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C)[C@@H]1C	5713.4	Standard polar	33892256
Stercobilinogen,4TMS,isomer #10	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4610.1	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #10	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4582.5	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #10	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	5739.1	Standard polar	33892256
Stercobilinogen,4TMS,isomer #11	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4611.8	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #11	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4561.5	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #11	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	5782.1	Standard polar	33892256
Stercobilinogen,4TMS,isomer #12	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4476.2	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #12	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4546.0	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #12	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	5449.0	Standard polar	33892256
Stercobilinogen,4TMS,isomer #13	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4476.6	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #13	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4546.5	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #13	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	5441.2	Standard polar	33892256
Stercobilinogen,4TMS,isomer #14	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4610.0	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #14	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4582.7	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #14	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	5739.1	Standard polar	33892256
Stercobilinogen,4TMS,isomer #15	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4609.8	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #15	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4577.3	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #15	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	5586.7	Standard polar	33892256
Stercobilinogen,4TMS,isomer #2	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4498.0	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #2	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4520.6	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #2	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)[NH]2)[C@@H]1C	5713.2	Standard polar	33892256
Stercobilinogen,4TMS,isomer #3	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	4410.3	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #3	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	4524.9	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #3	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)[C@@H]1C	5349.1	Standard polar	33892256
Stercobilinogen,4TMS,isomer #4	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4660.1	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #4	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4550.6	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #4	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	5987.2	Standard polar	33892256
Stercobilinogen,4TMS,isomer #5	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4499.5	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #5	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4538.0	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #5	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	5674.3	Standard polar	33892256
Stercobilinogen,4TMS,isomer #6	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4515.6	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #6	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4539.9	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #6	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	5674.9	Standard polar	33892256
Stercobilinogen,4TMS,isomer #7	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4611.5	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #7	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	4561.5	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #7	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)[C@@H]1C	5782.2	Standard polar	33892256
Stercobilinogen,4TMS,isomer #8	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4475.2	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #8	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	4546.6	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #8	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)[C@@H]1C	5441.1	Standard polar	33892256
Stercobilinogen,4TMS,isomer #9	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4477.6	Semi standard non polar	33892256
Stercobilinogen,4TMS,isomer #9	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	4545.7	Standard non polar	33892256
Stercobilinogen,4TMS,isomer #9	CC[C@H]1C(=O)N([Si](C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)[C@@H]1C	5449.1	Standard polar	33892256
Stercobilinogen,1TBDMS,isomer #1	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	5038.6	Semi standard non polar	33892256
Stercobilinogen,1TBDMS,isomer #2	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	5038.7	Semi standard non polar	33892256
Stercobilinogen,1TBDMS,isomer #3	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)[C@@H]1C	4886.9	Semi standard non polar	33892256
Stercobilinogen,1TBDMS,isomer #4	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)[C@@H]1C	5026.6	Semi standard non polar	33892256
Stercobilinogen,1TBDMS,isomer #5	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)[C@@H]1C	5026.8	Semi standard non polar	33892256
Stercobilinogen,1TBDMS,isomer #6	CC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	4895.1	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #1	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	5104.3	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #10	CC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)[C@@H]1C	4852.1	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #11	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)N2[Si](C)(C)C(C)(C)C)[C@@H]1C	5014.6	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #12	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)[NH]2)[C@@H]1C	5029.2	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #13	CC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)[C@@H]1C	5023.0	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #14	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)[C@@H]1C	5181.7	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #15	CC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)[C@@H]1C	5033.7	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #2	CC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	4970.9	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #3	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)[C@@H]1C	5125.6	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #4	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)[C@@H]1C	5135.1	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #5	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)[C@@H]1C	4970.3	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #6	CC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)[NH]2)[C@@H]1C	4971.1	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #7	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)[C@@H]1C	5129.6	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #8	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)[C@@H]1C	5131.4	Semi standard non polar	33892256
Stercobilinogen,2TBDMS,isomer #9	CC[C@H]1C(=O)N[C@@H](CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C[C@H]4[C@H](CC)[C@@H](C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)[C@@H]1C	4970.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stercobilinogen GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stercobilinogen 10V, Negative-QTOF	splash10-002b-0010090000-8d4700b90de37cd6cfed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stercobilinogen 20V, Negative-QTOF	splash10-002b-0130390000-9ce1b8f9b676e551d59a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stercobilinogen 40V, Negative-QTOF	splash10-0002-0190320000-f2ca1940eca5f528b86b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stercobilinogen 10V, Positive-QTOF	splash10-004j-0022090000-2e6bfc17a2d9bae5658e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stercobilinogen 20V, Positive-QTOF	splash10-002g-0460190000-14bec3765de9829daa22	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stercobilinogen 40V, Positive-QTOF	splash10-00l6-0931310000-b62b58a03fed0e7db5ae	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	21458633	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	Normal	24628373	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	Normal	24628373	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	23384618	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Available	Normal	24628373	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Liver cirrhosis	21458633	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	hepatocellular carcinoma	21458633	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	liver cirrhosis	23384618	details

Associated Disorders and Diseases

Disease References

Cirrhosis
Cao H, Huang H, Xu W, Chen D, Yu J, Li J, Li L: Fecal metabolome profiling of liver cirrhosis and hepatocellular carcinoma patients by ultra performance liquid chromatography-mass spectrometry. Anal Chim Acta. 2011 Apr 8;691(1-2):68-75. doi: 10.1016/j.aca.2011.02.038. Epub 2011 Feb 23. [PubMed:21458633 ] Huang HJ, Zhang AY, Cao HC, Lu HF, Wang BH, Xie Q, Xu W, Li LJ: Metabolomic analyses of faeces reveals malabsorption in cirrhotic patients. Dig Liver Dis. 2013 Aug;45(8):677-82. doi: 10.1016/j.dld.2013.01.001. Epub 2013 Feb 4. [PubMed:23384618 ]
Hepatocellular carcinoma
Cao H, Huang H, Xu W, Chen D, Yu J, Li J, Li L: Fecal metabolome profiling of liver cirrhosis and hepatocellular carcinoma patients by ultra performance liquid chromatography-mass spectrometry. Anal Chim Acta. 2011 Apr 8;691(1-2):68-75. doi: 10.1016/j.aca.2011.02.038. Epub 2011 Feb 23. [PubMed:21458633 ]
Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]

Associated OMIM IDs

114550 (Hepatocellular carcinoma)
114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112384

KNApSAcK ID

Not Available

Chemspider ID

7827641

KEGG Compound ID

C05789

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Stercobilinogen

METLIN ID

Not Available

PubChem Compound

9548718

PDB ID

Not Available

ChEBI ID

6320

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Birch, A. J. The structure of stercobilin. Chemistry & Industry (London, United Kingdom) (1955), 652. CODEN: CHINAG ISSN:0009-3068. CAN 50:36041 AN 1956:36041

Material Safety Data Sheet (MSDS)

Not Available

General References

Vitek L, Majer F, Muchova L, Zelenka J, Jiraskova A, Branny P, Malina J, Ubik K: Identification of bilirubin reduction products formed by Clostridium perfringens isolated from human neonatal fecal flora. J Chromatogr B Analyt Technol Biomed Life Sci. 2006 Apr 3;833(2):149-57. Epub 2006 Feb 28. [PubMed:16504607 ]

Showing metabocard for Stercobilinogen (HMDB0004157)

MOL for HMDB0004157 (Stercobilinogen)

3D MOL for HMDB0004157 (Stercobilinogen)

3D SDF for HMDB0004157 (Stercobilinogen)

3D-SDF for HMDB0004157 (Stercobilinogen)

PDB for HMDB0004157 (Stercobilinogen)

3D PDB for HMDB0004157 (Stercobilinogen)

SMILES for HMDB0004157 (Stercobilinogen)

INCHI for HMDB0004157 (Stercobilinogen)

Structure for HMDB0004157 (Stercobilinogen)

3D Structure for HMDB0004157 (Stercobilinogen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra