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Showing metabocard for Stercobilinogen (HMDB0004157)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-08-13 13:15:59 UTC
Update Date2021-09-14 15:37:36 UTC
HMDB IDHMDB0004157
Secondary Accession Numbers
  • HMDB04157
Metabolite Identification
Common NameStercobilinogen
DescriptionStercobilinogen 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
Data?1582752301
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004157 (Stercobilinogen)


  Mrv1652304202022172D          

 45 48  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0004157 (Stercobilinogen)

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
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 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
Download

3D SDF for HMDB0004157 (Stercobilinogen)


  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
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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
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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
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 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

$$$$
Download

3D-SDF for HMDB0004157 (Stercobilinogen)

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
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   -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
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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
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    6.0959    1.6560    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9828    2.9402    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2641    4.8851    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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  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
 10 54  1  0
 12 55  1  0
 12 56  1  0
 14 57  1  0
 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
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PDB for HMDB0004157 (Stercobilinogen)

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
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3D PDB for HMDB0004157 (Stercobilinogen)

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
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SMILES for HMDB0004157 (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
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INCHI for HMDB0004157 (Stercobilinogen)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(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 acidChEBI
L-StercobilinogenChEBI
(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-dipropanoateGenerator
Stercobilinogen ixαHMDB
(-)-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 acidHMDB
(-)-StercobilinogenHMDB
L-UrobilinogenHMDB
Stercobilinogen ixalphaHMDB
StercobilinogenChEBI
Chemical FormulaC33H48N4O6
Average Molecular Weight596.769
Monoisotopic Molecular Weight596.357385282
IUPAC Name3-(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 Number17095-63-5
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 KeyVKGRRZVYCXLHII-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassBilirubins
Direct ParentBilirubins
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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.917Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP2.96ALOGPS
logP4ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)-0.89ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area164.38 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity164.98 m³·mol⁻¹ChemAxon
Polarizability68.4 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+234.36230932474
DeepCCS[M-H]-232.53730932474
DeepCCS[M-2H]-265.90730932474
DeepCCS[M+Na]+239.96830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.56 minutes32390414
Predicted by Siyang on May 30, 202215.2814 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.77 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2921.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid147.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid218.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid146.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid182.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid588.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid635.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)160.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1335.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid740.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1890.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid388.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid374.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate186.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA122.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water42.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
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]1C6063.1Standard polar33892256
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]1C4684.1Standard non polar33892256
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]1C5165.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Stercobilinogen,1TMS,isomer #1CC[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]1C4819.0Semi standard non polar33892256
Stercobilinogen,1TMS,isomer #2CC[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]1C4819.3Semi standard non polar33892256
Stercobilinogen,1TMS,isomer #3CC[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]1C4681.1Semi standard non polar33892256
Stercobilinogen,1TMS,isomer #4CC[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]1C4867.7Semi standard non polar33892256
Stercobilinogen,1TMS,isomer #5CC[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]1C4869.0Semi standard non polar33892256
Stercobilinogen,1TMS,isomer #6CC[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]1C4680.5Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #1CC[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]1C4715.8Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #10CC[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]1C4463.2Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #11CC[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]1C4658.5Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #12CC[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]1C4664.1Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #13CC[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]1C4651.3Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #14CC[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]1C4853.9Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #15CC[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]1C4655.5Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #2CC[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]1C4576.3Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #3CC[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]1C4770.2Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #4CC[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]1C4776.3Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #5CC[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]1C4584.8Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #6CC[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]1C4576.5Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #7CC[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]1C4773.5Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #8CC[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]1C4773.5Semi standard non polar33892256
Stercobilinogen,2TMS,isomer #9CC[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]1C4584.3Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #1CC[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]1C4507.0Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #1CC[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]1C4516.2Standard non polar33892256
Stercobilinogen,3TMS,isomer #1CC[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]1C5981.7Standard polar33892256
Stercobilinogen,3TMS,isomer #10CC[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]1C4582.5Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #10CC[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]1C4581.8Standard non polar33892256
Stercobilinogen,3TMS,isomer #10CC[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]1C5984.7Standard polar33892256
Stercobilinogen,3TMS,isomer #11CC[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]1C4575.7Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #11CC[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]1C4560.4Standard non polar33892256
Stercobilinogen,3TMS,isomer #11CC[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]1C6026.6Standard polar33892256
Stercobilinogen,3TMS,isomer #12CC[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]1C4569.4Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #12CC[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]1C4557.7Standard non polar33892256
Stercobilinogen,3TMS,isomer #12CC[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]1C6018.1Standard polar33892256
Stercobilinogen,3TMS,isomer #13CC[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]1C4431.8Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #13CC[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]1C4525.1Standard non polar33892256
Stercobilinogen,3TMS,isomer #13CC[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]1C5696.6Standard polar33892256
Stercobilinogen,3TMS,isomer #14CC[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]1C4757.5Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #14CC[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]1C4617.8Standard non polar33892256
Stercobilinogen,3TMS,isomer #14CC[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]1C6284.2Standard polar33892256
Stercobilinogen,3TMS,isomer #15CC[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]1C4570.5Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #15CC[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]1C4579.9Standard non polar33892256
Stercobilinogen,3TMS,isomer #15CC[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]1C5984.7Standard polar33892256
Stercobilinogen,3TMS,isomer #16CC[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]1C4582.8Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #16CC[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]1C4583.5Standard non polar33892256
Stercobilinogen,3TMS,isomer #16CC[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]1C5977.3Standard polar33892256
Stercobilinogen,3TMS,isomer #17CC[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]1C4512.1Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #17CC[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]1C4563.6Standard non polar33892256
Stercobilinogen,3TMS,isomer #17CC[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]1C5809.3Standard polar33892256
Stercobilinogen,3TMS,isomer #18CC[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]1C4511.2Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #18CC[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]1C4563.0Standard non polar33892256
Stercobilinogen,3TMS,isomer #18CC[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]1C5809.5Standard polar33892256
Stercobilinogen,3TMS,isomer #19CC[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]1C4695.2Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #19CC[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]1C4630.3Standard non polar33892256
Stercobilinogen,3TMS,isomer #19CC[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]1C6059.9Standard polar33892256
Stercobilinogen,3TMS,isomer #2CC[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]1C4677.5Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #2CC[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]1C4565.6Standard non polar33892256
Stercobilinogen,3TMS,isomer #2CC[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]1C6273.0Standard polar33892256
Stercobilinogen,3TMS,isomer #20CC[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]1C4693.1Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #20CC[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]1C4601.9Standard non polar33892256
Stercobilinogen,3TMS,isomer #20CC[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]1C6100.7Standard polar33892256
Stercobilinogen,3TMS,isomer #3CC[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]1C4683.4Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #3CC[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]1C4563.2Standard non polar33892256
Stercobilinogen,3TMS,isomer #3CC[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]1C6272.5Standard polar33892256
Stercobilinogen,3TMS,isomer #4CC[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]1C4512.6Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #4CC[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]1C4534.2Standard non polar33892256
Stercobilinogen,3TMS,isomer #4CC[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]1C5944.9Standard polar33892256
Stercobilinogen,3TMS,isomer #5CC[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]1C4577.1Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #5CC[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]1C4561.8Standard non polar33892256
Stercobilinogen,3TMS,isomer #5CC[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]1C6019.0Standard polar33892256
Stercobilinogen,3TMS,isomer #6CC[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]1C4567.9Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #6CC[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]1C4556.8Standard non polar33892256
Stercobilinogen,3TMS,isomer #6CC[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]1C6025.7Standard polar33892256
Stercobilinogen,3TMS,isomer #7CC[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]1C4431.8Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #7CC[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]1C4524.9Standard non polar33892256
Stercobilinogen,3TMS,isomer #7CC[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]1C5696.6Standard polar33892256
Stercobilinogen,3TMS,isomer #8CC[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]1C4757.5Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #8CC[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]1C4617.8Standard non polar33892256
Stercobilinogen,3TMS,isomer #8CC[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]1C6284.2Standard polar33892256
Stercobilinogen,3TMS,isomer #9CC[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]1C4571.5Semi standard non polar33892256
Stercobilinogen,3TMS,isomer #9CC[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]1C4581.6Standard non polar33892256
Stercobilinogen,3TMS,isomer #9CC[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]1C5977.2Standard polar33892256
Stercobilinogen,4TMS,isomer #1CC[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]1C4514.8Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #1CC[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]1C4525.1Standard non polar33892256
Stercobilinogen,4TMS,isomer #1CC[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]1C5713.4Standard polar33892256
Stercobilinogen,4TMS,isomer #10CC[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]1C4610.1Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #10CC[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]1C4582.5Standard non polar33892256
Stercobilinogen,4TMS,isomer #10CC[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]1C5739.1Standard polar33892256
Stercobilinogen,4TMS,isomer #11CC[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]1C4611.8Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #11CC[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]1C4561.5Standard non polar33892256
Stercobilinogen,4TMS,isomer #11CC[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]1C5782.1Standard polar33892256
Stercobilinogen,4TMS,isomer #12CC[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]1C4476.2Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #12CC[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]1C4546.0Standard non polar33892256
Stercobilinogen,4TMS,isomer #12CC[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]1C5449.0Standard polar33892256
Stercobilinogen,4TMS,isomer #13CC[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]1C4476.6Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #13CC[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]1C4546.5Standard non polar33892256
Stercobilinogen,4TMS,isomer #13CC[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]1C5441.2Standard polar33892256
Stercobilinogen,4TMS,isomer #14CC[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]1C4610.0Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #14CC[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]1C4582.7Standard non polar33892256
Stercobilinogen,4TMS,isomer #14CC[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]1C5739.1Standard polar33892256
Stercobilinogen,4TMS,isomer #15CC[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]1C4609.8Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #15CC[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]1C4577.3Standard non polar33892256
Stercobilinogen,4TMS,isomer #15CC[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]1C5586.7Standard polar33892256
Stercobilinogen,4TMS,isomer #2CC[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]1C4498.0Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #2CC[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]1C4520.6Standard non polar33892256
Stercobilinogen,4TMS,isomer #2CC[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]1C5713.2Standard polar33892256
Stercobilinogen,4TMS,isomer #3CC[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]1C4410.3Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #3CC[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]1C4524.9Standard non polar33892256
Stercobilinogen,4TMS,isomer #3CC[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]1C5349.1Standard polar33892256
Stercobilinogen,4TMS,isomer #4CC[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]1C4660.1Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #4CC[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]1C4550.6Standard non polar33892256
Stercobilinogen,4TMS,isomer #4CC[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]1C5987.2Standard polar33892256
Stercobilinogen,4TMS,isomer #5CC[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]1C4499.5Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #5CC[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]1C4538.0Standard non polar33892256
Stercobilinogen,4TMS,isomer #5CC[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]1C5674.3Standard polar33892256
Stercobilinogen,4TMS,isomer #6CC[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]1C4515.6Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #6CC[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]1C4539.9Standard non polar33892256
Stercobilinogen,4TMS,isomer #6CC[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]1C5674.9Standard polar33892256
Stercobilinogen,4TMS,isomer #7CC[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]1C4611.5Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #7CC[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]1C4561.5Standard non polar33892256
Stercobilinogen,4TMS,isomer #7CC[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]1C5782.2Standard polar33892256
Stercobilinogen,4TMS,isomer #8CC[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]1C4475.2Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #8CC[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]1C4546.6Standard non polar33892256
Stercobilinogen,4TMS,isomer #8CC[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]1C5441.1Standard polar33892256
Stercobilinogen,4TMS,isomer #9CC[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]1C4477.6Semi standard non polar33892256
Stercobilinogen,4TMS,isomer #9CC[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]1C4545.7Standard non polar33892256
Stercobilinogen,4TMS,isomer #9CC[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]1C5449.1Standard polar33892256
Stercobilinogen,1TBDMS,isomer #1CC[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]1C5038.6Semi standard non polar33892256
Stercobilinogen,1TBDMS,isomer #2CC[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]1C5038.7Semi standard non polar33892256
Stercobilinogen,1TBDMS,isomer #3CC[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]1C4886.9Semi standard non polar33892256
Stercobilinogen,1TBDMS,isomer #4CC[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]1C5026.6Semi standard non polar33892256
Stercobilinogen,1TBDMS,isomer #5CC[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]1C5026.8Semi standard non polar33892256
Stercobilinogen,1TBDMS,isomer #6CC[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]1C4895.1Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #1CC[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]1C5104.3Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #10CC[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]1C4852.1Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #11CC[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]1C5014.6Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #12CC[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]1C5029.2Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #13CC[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]1C5023.0Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #14CC[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]1C5181.7Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #15CC[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]1C5033.7Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #2CC[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]1C4970.9Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #3CC[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]1C5125.6Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #4CC[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]1C5135.1Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #5CC[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]1C4970.3Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #6CC[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]1C4971.1Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #7CC[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]1C5129.6Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #8CC[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]1C5131.4Semi standard non polar33892256
Stercobilinogen,2TBDMS,isomer #9CC[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]1C4970.3Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not AvailableNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedLiver cirrhosis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specifiedhepatocellular carcinoma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Bothliver cirrhosis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
Associated Disorders and Diseases
Disease References
Cirrhosis
  1. 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 ]
  2. 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
  1. 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
  1. 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
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112384
KNApSAcK IDNot Available
Chemspider ID7827641
KEGG Compound IDC05789
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkStercobilinogen
METLIN IDNot Available
PubChem Compound9548718
PDB IDNot Available
ChEBI ID6320
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceBirch, 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
  1. 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 ]