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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:00 UTC

HMDB ID

HMDB0000331

Secondary Accession Numbers

HMDB00331

Metabolite Identification

Common Name

3a,7b,12a-Trihydroxyoxocholanyl-Glycine

Description

3a,7b,12a-Trihydroxyoxocholanyl-Glycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID: 16949895 ). 3a,7b,12a-Trihydroxyoxocholanyl-Glycine is a specific ketonic bile acid found in the urine of infants during the neonatal period. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12.

Structure

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

  Mrv0541 02231218272D          

 38 41  0  0  1  0            999 V2000
   11.3862  -16.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717  -16.2692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6717  -15.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862  -15.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1007  -15.4442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1007  -16.2692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8152  -16.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8152  -15.0317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5297  -15.4442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5297  -16.2692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8152  -14.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5297  -13.7941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2442  -14.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2442  -15.0317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9587  -13.7941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6732  -14.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6732  -15.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334  -12.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249  -16.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1764  -16.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2378  -13.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0974  -14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0703  -17.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334  -14.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2378  -15.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8018  -15.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9693  -12.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6509  -13.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3431  -13.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0352  -13.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7274  -13.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4196  -13.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118  -13.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040  -13.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6738  -12.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7274  -14.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040  -12.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4962  -13.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 12 18  1  6  0  0  0
  2 19  1  6  0  0  0
 10 20  1  1  0  0  0
 13 21  1  1  0  0  0
  5 22  1  1  0  0  0
  6 23  1  1  0  0  0
  9 24  1  1  0  0  0
 14 25  1  6  0  0  0
  8 26  1  6  0  0  0
 15 27  1  6  0  0  0
 28 15  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 28 35  1  6  0  0  0
 31 36  2  0  0  0  0
 37 34  2  0  0  0  0
 38 34  1  0  0  0  0
M  END

HMDB0000331
     RDKit          3D
3a,7b,12a-Trihydroxyoxocholanyl-Glycine
 76 79  0  0  0  0  0  0  0  0999 V2000
    3.3255   -0.6604   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.6530    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0054   -1.0981    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -0.2904    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.1661    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217   -0.9092   -0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434    0.9083    0.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    1.0514   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4884    1.2736   -2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458    1.3362   -2.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586    1.4108   -3.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -1.2220    0.5330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3470   -1.2415    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -1.2330    2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -1.2458    0.8288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0343   -0.6917    0.7199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0590   -1.8194    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1251   -2.1505    2.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.3698    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    0.1431    0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9400    0.5968    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3855    1.0728   -0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6384    0.5983   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923    0.8122   -1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    1.4199   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349    0.9121   -0.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1089    2.1194    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -0.0346   -0.5610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2836    0.5773   -1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -0.2079   -1.2366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1915   -1.3856   -1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -0.3476    0.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4449    0.9728    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -0.8321   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    0.1994   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9396   -1.5919   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    0.5061    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -2.1576    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -1.2841    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -0.6365    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    0.7784    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249    1.5535    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8144    1.8643   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    0.1065   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    2.2984   -3.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -2.2461    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -0.4146    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -2.1740    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -2.1558    2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.3177    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -2.2666    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.0029    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -2.6646    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -3.1013    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -1.7139   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2245    0.2924    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694    1.3675    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5983   -0.2747    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932    2.1966   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5838   -0.0843   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537    1.4214   -2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -0.2142   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    1.3133   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759    2.5327   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    1.8466    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    2.8843    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.5358    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -0.8217   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    0.5370   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    1.6190   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.4301   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -2.0811   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5070    1.1931    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.7548    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
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  4 40  1  0
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  7 42  1  0
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  8 44  1  0
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 29 71  1  0
 30 72  1  6
 31 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
M  END

  Mrv0541 02231218272D          

 38 41  0  0  1  0            999 V2000
   11.3862  -16.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717  -16.2692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6717  -15.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862  -15.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1007  -15.4442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1007  -16.2692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8152  -16.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8152  -15.0317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5297  -15.4442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5297  -16.2692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8152  -14.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5297  -13.7941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2442  -14.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2442  -15.0317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9587  -13.7941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6732  -14.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6732  -15.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334  -12.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249  -16.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1764  -16.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2378  -13.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0974  -14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0703  -17.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334  -14.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2378  -15.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8018  -15.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9693  -12.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6509  -13.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3431  -13.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0352  -13.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7274  -13.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4196  -13.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118  -13.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040  -13.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6738  -12.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7274  -14.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040  -12.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4962  -13.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 12 18  1  6  0  0  0
  2 19  1  6  0  0  0
 10 20  1  1  0  0  0
 13 21  1  1  0  0  0
  5 22  1  1  0  0  0
  6 23  1  1  0  0  0
  9 24  1  1  0  0  0
 14 25  1  6  0  0  0
  8 26  1  6  0  0  0
 15 27  1  6  0  0  0
 28 15  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 28 35  1  6  0  0  0
 31 36  2  0  0  0  0
 37 34  2  0  0  0  0
 38 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000331

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20+,21+,24+,25+,26-/m1/s1

> <INCHI_KEY>
RFDAIACWWDREDC-IFZPJRIXSA-N

> <FORMULA>
C26H43NO6

> <MOLECULAR_WEIGHT>
465.6227

> <EXACT_MASS>
465.309038113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.828336304308785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.3772112169999984

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.694897850593627

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7733369189929364

> <JCHEM_PKA_STRONGEST_BASIC>
-0.04016789651163244

> <JCHEM_POLAR_SURFACE_AREA>
127.08999999999999

> <JCHEM_REFRACTIVITY>
123.59279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000331
     RDKit          3D
3a,7b,12a-Trihydroxyoxocholanyl-Glycine
 76 79  0  0  0  0  0  0  0  0999 V2000
    3.3255   -0.6604   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.6530    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0054   -1.0981    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -0.2904    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.1661    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217   -0.9092   -0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434    0.9083    0.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    1.0514   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4884    1.2736   -2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458    1.3362   -2.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586    1.4108   -3.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -1.2220    0.5330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3470   -1.2415    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -1.2330    2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -1.2458    0.8288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0343   -0.6917    0.7199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0590   -1.8194    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1251   -2.1505    2.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.3698    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    0.1431    0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9400    0.5968    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3855    1.0728   -0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6384    0.5983   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923    0.8122   -1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    1.4199   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349    0.9121   -0.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1089    2.1194    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -0.0346   -0.5610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2836    0.5773   -1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -0.2079   -1.2366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1915   -1.3856   -1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -0.3476    0.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4449    0.9728    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -0.8321   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    0.1994   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9396   -1.5919   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    0.5061    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -2.1576    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -1.2841    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -0.6365    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    0.7784    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249    1.5535    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8144    1.8643   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    0.1065   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    2.2984   -3.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -2.2461    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -0.4146    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -2.1740    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -2.1558    2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.3177    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -2.2666    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.0029    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -2.6646    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -3.1013    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -1.7139   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -1.8143    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.2924    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694    1.3675    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5983   -0.2747    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932    2.1966   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5838   -0.0843   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537    1.4214   -2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -0.2142   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    1.3133   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759    2.5327   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    1.8466    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    2.8843    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.5358    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -0.8217   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    0.5370   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    1.6190   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.4301   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -2.0811   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    1.1345    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    1.1931    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.7548    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  1
 32 12  1  0
 32 15  1  0
 28 16  1  0
 26 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  1
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 11 45  1  0
 12 46  1  6
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  6
 16 52  1  1
 17 53  1  6
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  1
 21 58  1  0
 21 59  1  0
 22 60  1  1
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  6
 29 70  1  0
 29 71  1  0
 30 72  1  6
 31 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      21.254 -31.139   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.921 -30.369   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.921 -28.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.254 -28.059   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.588 -28.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.588 -30.369   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.922 -31.139   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.922 -28.059   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.255 -28.829   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.255 -30.369   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.922 -26.519   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.255 -25.749   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.589 -26.519   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.589 -28.059   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.923 -25.749   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.257 -26.519   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.257 -28.059   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.262 -24.124   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      18.713 -31.013   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      26.463 -31.013   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      26.577 -24.959   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.582 -27.488   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      22.531 -31.837   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      25.262 -27.513   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      26.577 -29.435   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      23.897 -29.688   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      27.943 -24.023   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      29.215 -25.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.507 -25.749   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.799 -25.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.091 -25.749   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      34.383 -25.003   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      35.675 -25.749   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.967 -25.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.258 -23.619   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      33.091 -27.115   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      36.967 -23.511   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      38.260 -25.749   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   22                                             
CONECT    6    1    7    5   23                                             
CONECT    7    6   10                                                       
CONECT    8    5    9   11   26                                             
CONECT    9   10    8   14   24                                             
CONECT   10    9    7   20                                                  
CONECT   11    8   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15   21                                             
CONECT   14    9   13   17   25                                             
CONECT   15   13   16   27   28                                             
CONECT   16   15   17                                                       
CONECT   17   16   14                                                       
CONECT   18   12                                                            
CONECT   19    2                                                            
CONECT   20   10                                                            
CONECT   21   13                                                            
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    9                                                            
CONECT   25   14                                                            
CONECT   26    8                                                            
CONECT   27   15                                                            
CONECT   28   15   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   37   38                                                  
CONECT   35   28                                                            
CONECT   36   31                                                            
CONECT   37   34                                                            
CONECT   38   34                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0000331
HETATM    1  C1  UNL     1       3.325  -0.660  -1.171  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.934  -0.653   0.248  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.005  -1.098   1.184  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.229  -0.290   1.268  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.170  -0.166   0.178  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.222  -0.909  -0.798  1.00  0.00           O  
HETATM    7  N1  UNL     1       7.143   0.908   0.206  1.00  0.00           N  
HETATM    8  C6  UNL     1       8.090   1.051  -0.860  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.488   1.274  -2.187  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.246   1.336  -2.340  1.00  0.00           O  
HETATM   11  O3  UNL     1       8.359   1.411  -3.261  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.580  -1.222   0.533  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.347  -1.241   2.072  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.148  -1.233   2.260  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.685  -1.246   0.829  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.034  -0.692   0.720  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.059  -1.819   0.948  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.125  -2.150   2.298  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.364  -1.370   0.377  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.535   0.143   0.558  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.940   0.597   0.458  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.386   1.073  -0.873  1.00  0.00           C  
HETATM   23  O5  UNL     1      -7.638   0.598  -1.241  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.392   0.812  -1.978  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.091   1.420  -1.564  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.535   0.912  -0.273  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.109   2.119   0.548  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.390  -0.035  -0.561  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.284   0.577  -1.310  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.035  -0.208  -1.237  1.00  0.00           C  
HETATM   31  O6  UNL     1      -0.192  -1.386  -1.901  1.00  0.00           O  
HETATM   32  C25 UNL     1       0.393  -0.348   0.184  1.00  0.00           C  
HETATM   33  C26 UNL     1       0.445   0.973   0.880  1.00  0.00           C  
HETATM   34  H1  UNL     1       2.454  -0.832  -1.890  1.00  0.00           H  
HETATM   35  H2  UNL     1       3.911   0.199  -1.519  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.940  -1.592  -1.439  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.781   0.506   0.475  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.359  -2.158   0.878  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.589  -1.284   2.220  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.854  -0.636   2.185  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.987   0.778   1.623  1.00  0.00           H  
HETATM   42  H9  UNL     1       7.125   1.553   1.012  1.00  0.00           H  
HETATM   43  H10 UNL     1       8.814   1.864  -0.626  1.00  0.00           H  
HETATM   44  H11 UNL     1       8.701   0.106  -0.866  1.00  0.00           H  
HETATM   45  H12 UNL     1       8.816   2.298  -3.463  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.436  -2.246   0.202  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.855  -0.415   2.578  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.795  -2.174   2.487  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.443  -2.156   2.800  1.00  0.00           H  
HETATM   50  H17 UNL     1      -0.491  -0.318   2.776  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.532  -2.267   0.446  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.206   0.003   1.595  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.693  -2.665   0.340  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.459  -3.101   2.334  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.577  -1.714  -0.628  1.00  0.00           H  
HETATM   56  H23 UNL     1      -5.170  -1.814   1.035  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.224   0.292   1.638  1.00  0.00           H  
HETATM   58  H25 UNL     1      -6.169   1.367   1.252  1.00  0.00           H  
HETATM   59  H26 UNL     1      -6.598  -0.275   0.749  1.00  0.00           H  
HETATM   60  H27 UNL     1      -6.493   2.197  -0.820  1.00  0.00           H  
HETATM   61  H28 UNL     1      -7.584  -0.084  -1.949  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.754   1.421  -2.858  1.00  0.00           H  
HETATM   63  H30 UNL     1      -5.352  -0.214  -2.326  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.396   1.313  -2.431  1.00  0.00           H  
HETATM   65  H32 UNL     1      -4.276   2.533  -1.506  1.00  0.00           H  
HETATM   66  H33 UNL     1      -3.070   1.847   1.640  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.939   2.884   0.502  1.00  0.00           H  
HETATM   68  H35 UNL     1      -2.144   2.536   0.289  1.00  0.00           H  
HETATM   69  H36 UNL     1      -2.849  -0.822  -1.235  1.00  0.00           H  
HETATM   70  H37 UNL     1      -1.522   0.537  -2.421  1.00  0.00           H  
HETATM   71  H38 UNL     1      -1.039   1.619  -1.126  1.00  0.00           H  
HETATM   72  H39 UNL     1       0.731   0.430  -1.844  1.00  0.00           H  
HETATM   73  H40 UNL     1       0.427  -2.081  -1.566  1.00  0.00           H  
HETATM   74  H41 UNL     1       1.249   1.134   1.585  1.00  0.00           H  
HETATM   75  H42 UNL     1      -0.507   1.193   1.407  1.00  0.00           H  
HETATM   76  H43 UNL     1       0.558   1.755   0.086  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   12   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    6    7
CONECT    7    8   42
CONECT    8    9   43   44
CONECT    9   10   10   11
CONECT   11   45
CONECT   12   13   32   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   32   51
CONECT   16   17   28   52
CONECT   17   18   19   53
CONECT   18   54
CONECT   19   20   55   56
CONECT   20   21   26   57
CONECT   21   22   58   59
CONECT   22   23   24   60
CONECT   23   61
CONECT   24   25   62   63
CONECT   25   26   64   65
CONECT   26   27   28
CONECT   27   66   67   68
CONECT   28   29   69
CONECT   29   30   70   71
CONECT   30   31   32   72
CONECT   31   73
CONECT   32   33
CONECT   33   74   75   76
END

HMDB0000331
     RDKit          3D
3a,7b,12a-Trihydroxyoxocholanyl-Glycine
 76 79  0  0  0  0  0  0  0  0999 V2000
    3.3255   -0.6604   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.6530    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0054   -1.0981    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -0.2904    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.1661    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217   -0.9092   -0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434    0.9083    0.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    1.0514   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4884    1.2736   -2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458    1.3362   -2.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586    1.4108   -3.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -1.2220    0.5330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3470   -1.2415    2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -1.2330    2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -1.2458    0.8288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0343   -0.6917    0.7199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0590   -1.8194    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1251   -2.1505    2.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.3698    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    0.1431    0.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9400    0.5968    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3855    1.0728   -0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6384    0.5983   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923    0.8122   -1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    1.4199   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349    0.9121   -0.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1089    2.1194    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -0.0346   -0.5610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2836    0.5773   -1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -0.2079   -1.2366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1915   -1.3856   -1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -0.3476    0.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4449    0.9728    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -0.8321   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    0.1994   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9396   -1.5919   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    0.5061    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -2.1576    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -1.2841    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -0.6365    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    0.7784    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249    1.5535    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8144    1.8643   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    0.1065   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    2.2984   -3.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -2.2461    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -0.4146    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -2.1740    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -2.1558    2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.3177    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -2.2666    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.0029    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -2.6646    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -3.1013    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -1.7139   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -1.8143    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.2924    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694    1.3675    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5983   -0.2747    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932    2.1966   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5838   -0.0843   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537    1.4214   -2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -0.2142   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    1.3133   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759    2.5327   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    1.8466    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    2.8843    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.5358    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -0.8217   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    0.5370   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    1.6190   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.4301   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -2.0811   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    1.1345    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    1.1931    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.7548    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  1
 32 12  1  0
 32 15  1  0
 28 16  1  0
 26 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  1
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 11 45  1  0
 12 46  1  6
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  6
 16 52  1  1
 17 53  1  6
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  1
 21 58  1  0
 21 59  1  0
 22 60  1  1
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  6
 29 70  1  0
 29 71  1  0
 30 72  1  6
 31 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3alpha,7beta,12alpha-Trihydroxyoxocholanyl-glycine	HMDB
Glycocholic acid	HMDB
N-Cholylglycine	HMDB

Chemical Formula

C₂₆H₄₃NO₆

Average Molecular Weight

465.6227

Monoisotopic Molecular Weight

465.309038113

IUPAC Name

2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

Traditional Name

[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

CAS Registry Number

68753-51-5

SMILES

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

InChI Identifier

InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20+,21+,24+,25+,26-/m1/s1

InChI Key

RFDAIACWWDREDC-IFZPJRIXSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
3-alpha-hydroxysteroid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Fatty acyl
N-acyl-amine
Fatty amide
Cyclic alcohol
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Alcohol
Organonitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Glycine conjugates (LMST05030007 )

Ontology

Not Available

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0000331)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0000331)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000331)

Source

Endogenous

Endogenous (HMDB: HMDB0000331)

Animal

Animal (HMDB: HMDB0000331)

Exogenous

Food

Food (HMDB: HMDB0000331)

Animal origin

Poultry

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)

Exogenous (HMDB: HMDB0000331)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000331)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000331)

Lipid metabolism pathway (HMDB: HMDB0000331)

Cellular process

Cell signaling (HMDB: HMDB0000331)

Biochemical process

Lipid transport (HMDB: HMDB0000331)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0000331)

Molecular messenger

Signaling molecule (HMDB: HMDB0000331)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000331)

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	1.7	ALOGPS
logP	1.38	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-0.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.09 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.59 m³·mol⁻¹	ChemAxon
Polarizability	52.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	214.241	32859911
AllCCS	[M-H]-	208.105	32859911
DeepCCS	[M-2H]-	246.271	30932474
DeepCCS	[M+Na]+	220.29	30932474
AllCCS	[M+H]+	214.2	32859911
AllCCS	[M+H-H2O]+	212.6	32859911
AllCCS	[M+NH4]+	215.7	32859911
AllCCS	[M+Na]+	216.1	32859911
AllCCS	[M-H]-	208.1	32859911
AllCCS	[M+Na-2H]-	210.2	32859911
AllCCS	[M+HCOO]-	212.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3a,7b,12a-Trihydroxyoxocholanyl-Glycine	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC(O)=O	4355.8	Standard polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC(O)=O	3789.5	Standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC(O)=O	4349.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,1TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3873.8	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,1TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3978.5	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,1TMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3942.0	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,1TMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3966.4	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,1TMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3976.7	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3834.7	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TMS,isomer #10	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3931.7	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3845.2	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3843.9	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3810.4	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TMS,isomer #5	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3922.0	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TMS,isomer #6	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3875.1	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TMS,isomer #7	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3926.3	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TMS,isomer #8	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3911.7	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TMS,isomer #9	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3880.5	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3815.2	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TMS,isomer #10	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3834.0	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3821.4	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3767.7	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3812.8	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3777.7	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TMS,isomer #6	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3776.4	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TMS,isomer #7	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3837.2	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TMS,isomer #8	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3855.9	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TMS,isomer #9	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3802.5	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,4TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3780.3	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,4TMS,isomer #2	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3753.9	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,4TMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3756.3	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,4TMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3747.6	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,4TMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3769.9	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,5TMS,isomer #1	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3724.3	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,5TMS,isomer #1	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3814.8	Standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,5TMS,isomer #1	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3958.4	Standard polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,1TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	4079.2	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,1TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	4194.5	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,1TBDMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4145.3	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,1TBDMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	4209.5	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,1TBDMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	4220.8	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	4264.1	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TBDMS,isomer #10	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	4387.5	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	4258.4	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TBDMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4260.7	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TBDMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	4263.4	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TBDMS,isomer #5	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	4362.7	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TBDMS,isomer #6	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4291.3	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TBDMS,isomer #7	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	4385.8	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TBDMS,isomer #8	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4349.7	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,2TBDMS,isomer #9	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4330.6	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	4407.6	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TBDMS,isomer #10	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4498.0	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4434.5	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TBDMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	4415.6	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TBDMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4436.3	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TBDMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	4441.2	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TBDMS,isomer #6	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4434.9	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TBDMS,isomer #7	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4451.8	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TBDMS,isomer #8	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	4527.2	Semi standard non polar	33892256
3a,7b,12a-Trihydroxyoxocholanyl-Glycine,3TBDMS,isomer #9	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4489.2	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 - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g4j-0332900000-f92de9540c743f980f02	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (3 TMS) - 70eV, Positive	splash10-014i-2311359000-10772f434178dacf0338	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	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 - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 10V, Positive-QTOF	splash10-000t-1001900000-074a6139849914cbda16	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 20V, Positive-QTOF	splash10-057j-9004800000-a7c2f5dbba8bf1c9944b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 40V, Positive-QTOF	splash10-004i-9104300000-1463dae6a363a87b8243	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 10V, Negative-QTOF	splash10-03dj-0000900000-885c6e5d3f15b31df656	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 20V, Negative-QTOF	splash10-0h2b-3000900000-5c0d0e75172825307c79	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 40V, Negative-QTOF	splash10-05fr-9001000000-6241edfe03f378c4ba17	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 10V, Positive-QTOF	splash10-014j-0000900000-a301ea61f1ca095931c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 20V, Positive-QTOF	splash10-008i-3237900000-d5493be47550f6d12f83	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 40V, Positive-QTOF	splash10-0a4i-9111000000-db4466fe79fa088658fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 10V, Negative-QTOF	splash10-03di-0000900000-99d768552579225d3b7e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 20V, Negative-QTOF	splash10-03di-0001900000-e5313a2999a136d4104e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 40V, Negative-QTOF	splash10-03k9-8107900000-efb77394f9166f4bb04b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Gall Bladder
Intestine
Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021956

KNApSAcK ID

Not Available

Chemspider ID

24850145

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44263376

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Dayal, B.; Rapole, K. R.; Salen, G.; Shefer, S.; Tint, G. S.; Wilson, S. R. Microwave-induced rapid synthesis of bile acid conjugates. Synlett (1995), (8), 861-2.

Material Safety Data Sheet (MSDS)

Not Available

General References

Goto T, Myint KT, Sato K, Wada O, Kakiyama G, Iida T, Hishinuma T, Mano N, Goto J: LC/ESI-tandem mass spectrometric determination of bile acid 3-sulfates in human urine 3beta-Sulfooxy-12alpha-hydroxy-5beta-cholanoic acid is an abundant nonamidated sulfate. J Chromatogr B Analyt Technol Biomed Life Sci. 2007 Feb 1;846(1-2):69-77. Epub 2006 Sep 1. [PubMed:16949895 ]

Enzymes

Enzyme Details

1. Glycine N-acyltransferase

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Mitochondrial acyltransferase which transfers an acyl group to the N-terminus of glycine and glutamine, although much less efficiently. Can conjugate numerous substrates to form a variety of N-acylglycines, with a preference for benzoyl-CoA over phenylacetyl-CoA as acyl donors. Thereby detoxify xenobiotics, such as benzoic acid or salicylic acid, and endogenous organic acids, such as isovaleric acid.
Gene Name:: GLYAT
Uniprot ID:: Q6IB77
Molecular weight:: 18506.33

Enzyme Details

2. Glycine N-acyltransferase-like protein 1

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Acyltransferase which transfers an acyl group to the N-terminus of glutamine. Can use phenylacetyl-CoA as an acyl donor.
Gene Name:: GLYATL1
Uniprot ID:: Q969I3
Molecular weight:: 35100.895

Enzyme Details

3. Glycine N-acyltransferase-like protein 2

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Mitochondrial acyltransferase which transfers the acyl group to the N-terminus of glycine. Conjugates numerous substrates, such as arachidonoyl-CoA and saturated medium and long-chain acyl-CoAs ranging from chain-length C8:0-CoA to C18:0-CoA, to form a variety of N-acylglycines. Shows a preference for monounsaturated fatty acid oleoyl-CoA (C18:1-CoA) as an acyl donor. Does not exhibit any activity toward C22:6-CoA and chenodeoxycholoyl-CoA, nor toward serine or alanine.
Gene Name:: GLYATL2
Uniprot ID:: Q8WU03
Molecular weight:: 34277.055

Enzyme Details

4. Glycine N-acyltransferase-like protein 3

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Acyltransferase which transfers the acyl group to the N- terminus of glycine
Gene Name:: GLYATL3
Uniprot ID:: Q5SZD4
Molecular weight:: 32703.3

Showing metabocard for 3a,7b,12a-Trihydroxyoxocholanyl-Glycine (HMDB0000331)

MOL for HMDB0000331 (3a,7b,12a-Trihydroxyoxocholanyl-Glycine)

3D MOL for HMDB0000331 (3a,7b,12a-Trihydroxyoxocholanyl-Glycine)

3D SDF for HMDB0000331 (3a,7b,12a-Trihydroxyoxocholanyl-Glycine)

3D-SDF for HMDB0000331 (3a,7b,12a-Trihydroxyoxocholanyl-Glycine)

PDB for HMDB0000331 (3a,7b,12a-Trihydroxyoxocholanyl-Glycine)

3D PDB for HMDB0000331 (3a,7b,12a-Trihydroxyoxocholanyl-Glycine)

SMILES for HMDB0000331 (3a,7b,12a-Trihydroxyoxocholanyl-Glycine)

INCHI for HMDB0000331 (3a,7b,12a-Trihydroxyoxocholanyl-Glycine)

Structure for HMDB0000331 (3a,7b,12a-Trihydroxyoxocholanyl-Glycine)

3D Structure for HMDB0000331 (3a,7b,12a-Trihydroxyoxocholanyl-Glycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes