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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (18) Show 18 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:57 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002579

Secondary Accession Numbers

HMDB02579

Metabolite Identification

Common Name

Glycochenodeoxycholic acid 3-glucuronide

Description

Glycochenodeoxycholic acid (GCDC)induced the mitochondrial permeability transition (MPT) in a dose-dependent manner, which was inhibited by cyclosporin A, alpha-tocopherol, beta-carotene and idebenone. GCDC stimulated reactive oxygen species generation and release of cytochrome c and apoptosis-inducing factor, which were significantly inhibited by the antioxidants, cyclosporin A, and tauroursodeoxycholic acid. mitochondrial pathways of cell death are stimulated in human hepatic mitochondria exposed to GCDC consistent with the role of mitochondrial dysfunction in the pathogenesis of cholestatic liver injury. (16056106).

Structure

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


  Mrv0541 02231219332D          

 48 52  0  0  1  0            999 V2000
   14.6485   -8.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6485   -9.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3630   -9.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0774   -9.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0774   -8.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3630   -8.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -9.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5063   -9.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5063   -8.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7919   -8.2735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2208   -8.2735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2208   -7.4485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5063   -7.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -7.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0054   -8.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4904   -7.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0054   -7.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3653   -6.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7929   -9.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0774   -7.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5196   -7.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3653   -9.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2208   -9.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0774  -10.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340   -9.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340  -10.7485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6485  -11.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2195  -11.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6485  -11.9860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2195  -11.9860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9340  -12.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5050  -12.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3630  -12.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3630  -10.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340  -13.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7906  -11.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5050  -13.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2604   -6.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0674   -6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3223   -5.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1293   -5.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7084   -5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3842   -4.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6813   -5.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1912   -4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4462   -3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2531   -3.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8942   -2.9274    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
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
 10 19  1  6  0  0  0
  5 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  8 23  1  6  0  0  0
  4 24  1  1  0  0  0
  2 25  1  6  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 29 33  1  1  0  0  0
 27 34  1  6  0  0  0
 31 35  1  6  0  0  0
 36 32  1  0  0  0  0
 37 32  2  0  0  0  0
 38 17  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 38 42  1  6  0  0  0
 43 41  1  0  0  0  0
 44 41  2  0  0  0  0
 45 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 46  2  0  0  0  0
M  END

HMDB0002579
     RDKit          3D
Glycochenodeoxycholic acid 3-glucuronide
 95 99  0  0  0  0  0  0  0  0999 V2000
    6.3027   -1.4182    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963   -0.6379   -0.2231 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7745    0.7512   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    1.0174   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3231    0.6236   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911    0.3766    0.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4745    0.4997   -1.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522    0.1118   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2759    1.0343    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679    2.0589    0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5076    0.7588    0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -0.8173    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -0.2416    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    0.9394    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.1560    0.7529 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6465    0.6794    0.2403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1882   -0.5960    0.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5328   -1.3587   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.7185   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -0.4792   -0.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9614    0.3151   -1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -0.3191   -0.3642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7113    0.0546   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -1.6173   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146   -1.4354   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -0.2752   -0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7184   -0.6308    0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    0.1139   -0.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4709    0.8187    0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7441    1.1286    0.5290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3851    2.1915    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7772    2.7141    2.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6569    2.6140    1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6122   -0.1196    0.6344 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6765   -0.0395   -0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7291   -1.3034    0.3256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0441   -1.6292    1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978   -0.8918   -0.6933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2588   -0.3937   -1.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028    0.2445    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    0.6937    0.5102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3285    0.9378    1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    1.6353    1.0585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5758    2.2984    2.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -2.3902    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845   -1.7369    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -0.9374    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -1.1263   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    1.5028   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    1.1500    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370    0.6887   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    2.1657   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806    0.6972   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307   -0.8873   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4852   -0.0103   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6461    0.6371    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -1.9564    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    0.0851    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -0.9063    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    1.7364    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    1.2720    2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -0.7385    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    1.1169   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -1.2523    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.3332   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -0.8134   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -2.1366   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -2.4792    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    1.3984   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.0361   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    0.0717   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    0.7144   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.8771   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    0.4854   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -2.4569   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -1.8907    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.2481   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283   -2.3978   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.5281   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3878    0.8314   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7411    1.4839   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5004    2.1072    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9596   -0.1987    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4970   -0.6963   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3027   -2.1654   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5085   -2.4529    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298   -1.8136   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3448   -1.0979   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -0.4581    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    1.1641    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    1.6724    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    1.6116    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    0.0235    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    2.4540    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    2.9790    1.6010 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
 18 19  1  0
 19 20  1  0
 20 21  1  6
 17 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 26 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 20 12  1  0
 41 22  1  0
 20 15  1  0
 38 28  1  0
 43 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  1
 16 63  1  6
 17 64  1  1
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 23 72  1  0
 23 73  1  0
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 24 75  1  0
 24 76  1  0
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 34 83  1  1
 35 84  1  0
 36 85  1  6
 37 86  1  0
 38 87  1  6
 39 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  6
 42 92  1  0
 42 93  1  0
 43 94  1  6
 44 95  1  0
M  END


  Mrv0541 02231219332D          

 48 52  0  0  1  0            999 V2000
   14.6485   -8.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6485   -9.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3630   -9.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0774   -9.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0774   -8.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3630   -8.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -9.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5063   -9.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5063   -8.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7919   -8.2735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2208   -8.2735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2208   -7.4485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5063   -7.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -7.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0054   -8.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4904   -7.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0054   -7.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3653   -6.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7929   -9.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0774   -7.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5196   -7.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3653   -9.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2208   -9.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0774  -10.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340   -9.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340  -10.7485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6485  -11.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2195  -11.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6485  -11.9860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2195  -11.9860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9340  -12.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5050  -12.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3630  -12.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3630  -10.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340  -13.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7906  -11.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5050  -13.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2604   -6.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0674   -6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3223   -5.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1293   -5.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7084   -5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3842   -4.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6813   -5.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1912   -4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4462   -3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2531   -3.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8942   -2.9274    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
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
 10 19  1  6  0  0  0
  5 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  8 23  1  6  0  0  0
  4 24  1  1  0  0  0
  2 25  1  6  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 29 33  1  1  0  0  0
 27 34  1  6  0  0  0
 31 35  1  6  0  0  0
 36 32  1  0  0  0  0
 37 32  2  0  0  0  0
 38 17  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 38 42  1  6  0  0  0
 43 41  1  0  0  0  0
 44 41  2  0  0  0  0
 45 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 46  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002579

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18?,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1

> <INCHI_KEY>
ABFZMYIIUREPLL-ZWDGUQLWSA-N

> <FORMULA>
C32H51NO11

> <MOLECULAR_WEIGHT>
625.7474

> <EXACT_MASS>
625.346211479

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
67.52129730765475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R)-14-[(2R)-4-[(carboxymethyl)carbamoyl]butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.157461176333332

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.947712071672415

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.292853227167088

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6067544359579721

> <JCHEM_POLAR_SURFACE_AREA>
203.07999999999998

> <JCHEM_REFRACTIVITY>
154.35800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R)-14-[(2R)-4-(carboxymethylcarbamoyl)butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002579
     RDKit          3D
Glycochenodeoxycholic acid 3-glucuronide
 95 99  0  0  0  0  0  0  0  0999 V2000
    6.3027   -1.4182    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963   -0.6379   -0.2231 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7745    0.7512   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    1.0174   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3231    0.6236   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911    0.3766    0.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4745    0.4997   -1.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522    0.1118   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2759    1.0343    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679    2.0589    0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5076    0.7588    0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -0.8173    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -0.2416    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    0.9394    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.1560    0.7529 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6465    0.6794    0.2403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1882   -0.5960    0.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5328   -1.3587   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.7185   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -0.4792   -0.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9614    0.3151   -1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -0.3191   -0.3642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7113    0.0546   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -1.6173   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146   -1.4354   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -0.2752   -0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7184   -0.6308    0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    0.1139   -0.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4709    0.8187    0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7441    1.1286    0.5290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3851    2.1915    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7772    2.7141    2.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6569    2.6140    1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6122   -0.1196    0.6344 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6765   -0.0395   -0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7291   -1.3034    0.3256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0441   -1.6292    1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978   -0.8918   -0.6933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2588   -0.3937   -1.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028    0.2445    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    0.6937    0.5102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3285    0.9378    1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    1.6353    1.0585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5758    2.2984    2.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -2.3902    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845   -1.7369    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -0.9374    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -1.1263   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    1.5028   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    1.1500    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370    0.6887   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    2.1657   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806    0.6972   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307   -0.8873   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4852   -0.0103   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6461    0.6371    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -1.9564    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    0.0851    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -0.9063    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    1.7364    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    1.2720    2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -0.7385    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    1.1169   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -1.2523    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.3332   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -0.8134   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -2.1366   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -2.4792    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    1.3984   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.0361   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    0.0717   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    0.7144   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.8771   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    0.4854   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -2.4569   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -1.8907    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.2481   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283   -2.3978   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.5281   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3878    0.8314   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7411    1.4839   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5004    2.1072    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9596   -0.1987    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4970   -0.6963   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3027   -2.1654   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5085   -2.4529    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298   -1.8136   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3448   -1.0979   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -0.4581    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    1.1641    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    1.6724    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    1.6116    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    0.0235    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    2.4540    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    2.9790    1.6010 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
 18 19  1  0
 19 20  1  0
 20 21  1  6
 17 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 26 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 20 12  1  0
 41 22  1  0
 20 15  1  0
 38 28  1  0
 43 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  1
 16 63  1  6
 17 64  1  1
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  6
 28 80  1  6
 30 81  1  6
 33 82  1  0
 34 83  1  1
 35 84  1  0
 36 85  1  6
 37 86  1  0
 38 87  1  6
 39 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  6
 42 92  1  0
 42 93  1  0
 43 94  1  6
 44 95  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      27.344 -16.214   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.344 -17.754   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.678 -18.524   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.011 -17.754   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.011 -16.214   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.678 -15.444   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.345 -18.524   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.678 -17.754   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.678 -16.214   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.345 -15.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.012 -15.444   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.012 -13.904   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.678 -13.134   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.345 -13.904   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.477 -15.920   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.382 -14.674   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.477 -13.428   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.282 -12.388   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      31.347 -16.830   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      30.011 -14.674   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      32.703 -14.623   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      34.282 -16.960   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      34.012 -18.524   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      30.011 -19.037   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      26.010 -18.524   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      26.010 -20.064   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.344 -20.834   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      24.676 -20.834   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      27.344 -22.374   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.676 -22.374   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.010 -23.144   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.343 -23.144   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      28.678 -23.144   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      28.678 -20.064   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      26.010 -24.684   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      22.009 -22.374   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      23.343 -24.684   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      35.953 -11.963   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.459 -11.643   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.935 -10.179   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.441  -9.858   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.922 -10.819   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      39.917  -8.394   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      40.472 -11.003   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      41.424  -8.074   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.900  -6.609   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      43.406  -6.289   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      40.869  -5.464   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   24                                             
CONECT    5    4    6   10   20                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11   21                                             
CONECT   10    9    5   14   19                                             
CONECT   11    9   12   15   22                                             
CONECT   12   11   13   17   18                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   38                                                  
CONECT   18   12                                                            
CONECT   19   10                                                            
CONECT   20    5                                                            
CONECT   21    9                                                            
CONECT   22   11                                                            
CONECT   23    8                                                            
CONECT   24    4                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   29   34                                                  
CONECT   28   26   30                                                       
CONECT   29   27   31   33                                                  
CONECT   30   28   31   32                                                  
CONECT   31   29   30   35                                                  
CONECT   32   30   36   37                                                  
CONECT   33   29                                                            
CONECT   34   27                                                            
CONECT   35   31                                                            
CONECT   36   32                                                            
CONECT   37   32                                                            
CONECT   38   17   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   43   44                                                  
CONECT   42   38                                                            
CONECT   43   41   45                                                       
CONECT   44   41                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0002579
HETATM    1  C1  UNL     1       6.303  -1.418   0.639  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.296  -0.638  -0.223  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.774   0.751  -0.363  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.077   1.017  -1.022  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.323   0.624  -0.431  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.491   0.377   0.772  1.00  0.00           O  
HETATM    7  N1  UNL     1       9.474   0.500  -1.276  1.00  0.00           N  
HETATM    8  C6  UNL     1      10.752   0.112  -0.763  1.00  0.00           C  
HETATM    9  C7  UNL     1      11.276   1.034   0.263  1.00  0.00           C  
HETATM   10  O2  UNL     1      10.668   2.059   0.654  1.00  0.00           O  
HETATM   11  O3  UNL     1      12.508   0.759   0.832  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.971  -0.817   0.403  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.863  -0.242   1.791  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.884   0.939   1.494  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.902   0.156   0.753  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.646   0.679   0.240  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.188  -0.596   0.003  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.533  -1.359  -1.078  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.944  -1.718  -0.755  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.727  -0.479  -0.354  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.961   0.315  -1.559  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.592  -0.319  -0.364  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.711   0.055  -1.844  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.379  -1.617  -0.205  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.815  -1.435  -0.710  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.496  -0.275  -0.050  1.00  0.00           C  
HETATM   27  O4  UNL     1      -5.718  -0.631   0.518  1.00  0.00           O  
HETATM   28  C23 UNL     1      -6.779   0.114  -0.006  1.00  0.00           C  
HETATM   29  O5  UNL     1      -7.471   0.819   0.967  1.00  0.00           O  
HETATM   30  C24 UNL     1      -8.744   1.129   0.529  1.00  0.00           C  
HETATM   31  C25 UNL     1      -9.385   2.191   1.317  1.00  0.00           C  
HETATM   32  O6  UNL     1      -8.777   2.714   2.271  1.00  0.00           O  
HETATM   33  O7  UNL     1     -10.657   2.614   1.006  1.00  0.00           O  
HETATM   34  C26 UNL     1      -9.612  -0.120   0.634  1.00  0.00           C  
HETATM   35  O8  UNL     1     -10.677  -0.039  -0.265  1.00  0.00           O  
HETATM   36  C27 UNL     1      -8.729  -1.303   0.326  1.00  0.00           C  
HETATM   37  O9  UNL     1      -8.044  -1.629   1.510  1.00  0.00           O  
HETATM   38  C28 UNL     1      -7.698  -0.892  -0.693  1.00  0.00           C  
HETATM   39  O10 UNL     1      -8.259  -0.394  -1.846  1.00  0.00           O  
HETATM   40  C29 UNL     1      -3.603   0.245   1.038  1.00  0.00           C  
HETATM   41  C30 UNL     1      -2.271   0.694   0.510  1.00  0.00           C  
HETATM   42  C31 UNL     1      -1.329   0.938   1.695  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.115   1.635   1.058  1.00  0.00           C  
HETATM   44  O11 UNL     1       0.576   2.298   2.043  1.00  0.00           O  
HETATM   45  H1  UNL     1       5.735  -2.390   0.924  1.00  0.00           H  
HETATM   46  H2  UNL     1       7.184  -1.737   0.092  1.00  0.00           H  
HETATM   47  H3  UNL     1       6.436  -0.937   1.613  1.00  0.00           H  
HETATM   48  H4  UNL     1       5.378  -1.126  -1.230  1.00  0.00           H  
HETATM   49  H5  UNL     1       5.059   1.503  -0.751  1.00  0.00           H  
HETATM   50  H6  UNL     1       5.928   1.150   0.723  1.00  0.00           H  
HETATM   51  H7  UNL     1       7.037   0.689  -2.125  1.00  0.00           H  
HETATM   52  H8  UNL     1       7.129   2.166  -1.115  1.00  0.00           H  
HETATM   53  H9  UNL     1       9.381   0.697  -2.291  1.00  0.00           H  
HETATM   54  H10 UNL     1      10.631  -0.887  -0.284  1.00  0.00           H  
HETATM   55  H11 UNL     1      11.485  -0.010  -1.563  1.00  0.00           H  
HETATM   56  H12 UNL     1      12.646   0.637   1.819  1.00  0.00           H  
HETATM   57  H13 UNL     1       3.868  -1.956   0.588  1.00  0.00           H  
HETATM   58  H14 UNL     1       4.772   0.085   2.257  1.00  0.00           H  
HETATM   59  H15 UNL     1       3.311  -0.906   2.482  1.00  0.00           H  
HETATM   60  H16 UNL     1       3.393   1.736   0.942  1.00  0.00           H  
HETATM   61  H17 UNL     1       2.611   1.272   2.514  1.00  0.00           H  
HETATM   62  H18 UNL     1       1.663  -0.739   1.426  1.00  0.00           H  
HETATM   63  H19 UNL     1       0.723   1.117  -0.803  1.00  0.00           H  
HETATM   64  H20 UNL     1      -0.138  -1.252   0.922  1.00  0.00           H  
HETATM   65  H21 UNL     1      -0.000  -2.333  -1.293  1.00  0.00           H  
HETATM   66  H22 UNL     1       0.481  -0.813  -2.038  1.00  0.00           H  
HETATM   67  H23 UNL     1       2.383  -2.137  -1.708  1.00  0.00           H  
HETATM   68  H24 UNL     1       2.045  -2.479   0.035  1.00  0.00           H  
HETATM   69  H25 UNL     1       2.884   1.398  -1.514  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.178   0.036  -2.335  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.909   0.072  -2.106  1.00  0.00           H  
HETATM   72  H28 UNL     1      -0.867   0.714  -2.128  1.00  0.00           H  
HETATM   73  H29 UNL     1      -1.605  -0.877  -2.437  1.00  0.00           H  
HETATM   74  H30 UNL     1      -2.692   0.485  -2.076  1.00  0.00           H  
HETATM   75  H31 UNL     1      -1.955  -2.457  -0.749  1.00  0.00           H  
HETATM   76  H32 UNL     1      -2.422  -1.891   0.876  1.00  0.00           H  
HETATM   77  H33 UNL     1      -3.732  -1.248  -1.804  1.00  0.00           H  
HETATM   78  H34 UNL     1      -4.328  -2.398  -0.521  1.00  0.00           H  
HETATM   79  H35 UNL     1      -4.715   0.528  -0.785  1.00  0.00           H  
HETATM   80  H36 UNL     1      -6.388   0.831  -0.770  1.00  0.00           H  
HETATM   81  H37 UNL     1      -8.741   1.484  -0.541  1.00  0.00           H  
HETATM   82  H38 UNL     1     -11.500   2.107   1.268  1.00  0.00           H  
HETATM   83  H39 UNL     1      -9.960  -0.199   1.666  1.00  0.00           H  
HETATM   84  H40 UNL     1     -10.497  -0.696  -0.986  1.00  0.00           H  
HETATM   85  H41 UNL     1      -9.303  -2.165  -0.069  1.00  0.00           H  
HETATM   86  H42 UNL     1      -7.508  -2.453   1.332  1.00  0.00           H  
HETATM   87  H43 UNL     1      -7.130  -1.814  -0.968  1.00  0.00           H  
HETATM   88  H44 UNL     1      -8.345  -1.098  -2.520  1.00  0.00           H  
HETATM   89  H45 UNL     1      -3.532  -0.458   1.875  1.00  0.00           H  
HETATM   90  H46 UNL     1      -4.107   1.164   1.451  1.00  0.00           H  
HETATM   91  H47 UNL     1      -2.369   1.672   0.001  1.00  0.00           H  
HETATM   92  H48 UNL     1      -1.817   1.612   2.433  1.00  0.00           H  
HETATM   93  H49 UNL     1      -1.059   0.023   2.217  1.00  0.00           H  
HETATM   94  H50 UNL     1      -0.591   2.454   0.434  1.00  0.00           H  
HETATM   95  H51 UNL     1       1.150   2.979   1.601  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   12   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6    6    7
CONECT    7    8   53
CONECT    8    9   54   55
CONECT    9   10   10   11
CONECT   11   56
CONECT   12   13   20   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   20   62
CONECT   16   17   43   63
CONECT   17   18   22   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21
CONECT   21   69   70   71
CONECT   22   23   24   41
CONECT   23   72   73   74
CONECT   24   25   75   76
CONECT   25   26   77   78
CONECT   26   27   40   79
CONECT   27   28
CONECT   28   29   38   80
CONECT   29   30
CONECT   30   31   34   81
CONECT   31   32   32   33
CONECT   33   82
CONECT   34   35   36   83
CONECT   35   84
CONECT   36   37   38   85
CONECT   37   86
CONECT   38   39   87
CONECT   39   88
CONECT   40   41   89   90
CONECT   41   42   91
CONECT   42   43   92   93
CONECT   43   44   94
CONECT   44   95
END

HMDB0002579
     RDKit          3D
Glycochenodeoxycholic acid 3-glucuronide
 95 99  0  0  0  0  0  0  0  0999 V2000
    6.3027   -1.4182    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963   -0.6379   -0.2231 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7745    0.7512   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    1.0174   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3231    0.6236   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911    0.3766    0.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4745    0.4997   -1.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522    0.1118   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2759    1.0343    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679    2.0589    0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5076    0.7588    0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -0.8173    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -0.2416    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    0.9394    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.1560    0.7529 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6465    0.6794    0.2403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1882   -0.5960    0.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5328   -1.3587   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.7185   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -0.4792   -0.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9614    0.3151   -1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -0.3191   -0.3642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7113    0.0546   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -1.6173   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146   -1.4354   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -0.2752   -0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7184   -0.6308    0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    0.1139   -0.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4709    0.8187    0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7441    1.1286    0.5290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3851    2.1915    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7772    2.7141    2.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6569    2.6140    1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6122   -0.1196    0.6344 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6765   -0.0395   -0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7291   -1.3034    0.3256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0441   -1.6292    1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978   -0.8918   -0.6933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2588   -0.3937   -1.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028    0.2445    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    0.6937    0.5102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3285    0.9378    1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    1.6353    1.0585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5758    2.2984    2.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -2.3902    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845   -1.7369    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -0.9374    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -1.1263   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    1.5028   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    1.1500    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370    0.6887   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    2.1657   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806    0.6972   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307   -0.8873   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4852   -0.0103   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6461    0.6371    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7725    0.0851    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -0.9063    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    1.7364    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    1.2720    2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -0.7385    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    1.1169   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -1.2523    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.3332   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -0.8134   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -2.1366   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -2.4792    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    1.3984   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.0361   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    0.0717   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    0.7144   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.8771   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    0.4854   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -2.4569   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -1.8907    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.2481   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283   -2.3978   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.5281   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3878    0.8314   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7411    1.4839   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5004    2.1072    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9596   -0.1987    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4970   -0.6963   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3027   -2.1654   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5085   -2.4529    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298   -1.8136   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3448   -1.0979   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -0.4581    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    1.1641    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    1.6724    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    1.6116    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    0.0235    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    2.4540    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    2.9790    1.6010 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycochenodeoxycholate 3-glucuronide	Generator
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R)-14-[(2R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₃₂H₅₁NO₁₁

Average Molecular Weight

625.7474

Monoisotopic Molecular Weight

625.346211479

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R)-14-[(2R)-4-[(carboxymethyl)carbamoyl]butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R)-14-[(2R)-4-(carboxymethylcarbamoyl)butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

79254-98-1

SMILES

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

InChI Identifier

InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18?,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1

InChI Key

ABFZMYIIUREPLL-ZWDGUQLWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Glycinated bile acid
Steroid-glucuronide-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Hydroxysteroid
7-hydroxysteroid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Alpha-amino acid or derivatives
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Hydroxy acid
Monosaccharide
N-acyl-amine
Pyran
Oxane
Cyclic alcohol
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Organ

Liver (HMDB: HMDB0002579)
Kidney (HMDB: HMDB0002579)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Cellular substructure

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0002579)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002579)

Source

Endogenous

Endogenous (HMDB: HMDB0002579)

Animal

Animal (HMDB: HMDB0002579)

Exogenous

Food

Food (HMDB: HMDB0002579)

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: HMDB0002579)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002579)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002579)

Lipid metabolism pathway (HMDB: HMDB0002579)

Cellular process

Cell signaling (HMDB: HMDB0002579)

Biochemical process

Lipid transport (HMDB: HMDB0002579)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002579)

Molecular messenger

Signaling molecule (HMDB: HMDB0002579)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002579)

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	0.072 g/L	ALOGPS
logP	1.48	ALOGPS
logP	1.16	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.08 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	154.36 m³·mol⁻¹	ChemAxon
Polarizability	67.52 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	268.506	30932474
DeepCCS	[M+Na]+	242.22	30932474
AllCCS	[M+H]+	242.2	32859911
AllCCS	[M+H-H2O]+	241.6	32859911
AllCCS	[M+NH4]+	242.8	32859911
AllCCS	[M+Na]+	242.9	32859911
AllCCS	[M-H]-	228.2	32859911
AllCCS	[M+Na-2H]-	232.0	32859911
AllCCS	[M+HCOO]-	236.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	5.63 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1414 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.26 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	165.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2855.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	160.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	498.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	639.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	385.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1017.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	572.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1642.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	365.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	454.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	299.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	248.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	124.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycochenodeoxycholic acid 3-glucuronide	[H][C@@]12CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4256.1	Standard polar	33892256
Glycochenodeoxycholic acid 3-glucuronide	[H][C@@]12CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4648.9	Standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide	[H][C@@]12CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	5236.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycochenodeoxycholic acid 3-glucuronide,1TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4922.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,1TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4867.9	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,1TMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4942.4	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,1TMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4936.6	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,1TMS,isomer #5	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4948.5	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,1TMS,isomer #6	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4904.4	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,1TMS,isomer #7	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4903.3	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4825.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #10	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4807.5	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #11	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4746.3	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #12	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4851.8	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #13	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4871.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #14	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4887.2	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #15	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4817.6	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #16	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4835.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #17	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4881.0	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #18	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4820.7	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #19	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4853.5	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4857.0	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #20	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4813.9	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #21	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4813.5	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4852.8	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4859.2	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #5	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4782.9	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #6	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4833.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #7	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4761.8	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #8	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4801.5	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #9	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4804.9	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4781.4	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #10	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4803.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #11	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4725.6	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #12	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4759.6	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #13	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4727.3	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #14	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4761.8	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #15	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4692.9	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #16	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4735.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #17	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4716.7	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #18	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4734.2	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #19	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4682.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4761.5	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #20	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4773.0	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #21	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4771.3	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #22	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4689.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #23	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4780.4	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #24	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4687.6	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #25	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4686.4	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #26	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4779.9	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #27	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4801.3	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #28	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4763.7	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #29	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4832.8	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4782.4	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #30	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4754.7	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #31	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4759.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #32	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4806.7	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #33	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4741.5	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #34	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4765.8	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #35	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4752.8	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4696.7	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4763.5	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #6	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4790.0	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #7	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4800.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #8	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4722.9	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #9	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4764.3	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,1TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5186.3	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,1TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5077.3	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,1TBDMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5141.7	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,1TBDMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	5148.6	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,1TBDMS,isomer #5	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5157.8	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,1TBDMS,isomer #6	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5151.7	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,1TBDMS,isomer #7	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5164.9	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5320.0	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #10	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5237.4	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #11	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5224.5	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #12	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5309.8	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #13	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	5281.7	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #14	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5297.4	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #15	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5300.7	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #16	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	5291.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #17	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5301.2	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #18	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	5292.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #19	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5309.5	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5318.5	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #20	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5312.4	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #21	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5306.8	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	5310.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5324.9	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #5	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5245.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #6	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5316.9	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #7	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5227.9	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #8	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5222.1	Semi standard non polar	33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #9	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5226.4	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 - Glycochenodeoxycholic acid 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-053i-7273596000-74e7ecdd4f80883e26be	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-17	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 - Glycochenodeoxycholic acid 3-glucuronide 10V, Positive-QTOF	splash10-05fr-9000825000-c3ec8785d86612047bbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 20V, Positive-QTOF	splash10-00di-9000300000-cc5c8650d38bca1e06bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 40V, Positive-QTOF	splash10-00di-9001100000-4c5ac1ea22c9ebbcb5e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 10V, Negative-QTOF	splash10-008a-2200978000-af0e899e0d12ebe06521	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 20V, Negative-QTOF	splash10-001j-2200921000-5149f175635371b9f104	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 40V, Negative-QTOF	splash10-006t-9503800000-8be6e9bd043006b7f60b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 10V, Negative-QTOF	splash10-00di-0000019000-09365d27e556f52d2cfe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 20V, Negative-QTOF	splash10-05g0-4100195000-277e4749eb12db456d87	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 40V, Negative-QTOF	splash10-05fr-9100130000-1cbae26ea9d2d9bbda94	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 10V, Positive-QTOF	splash10-056r-0000119000-ef89cea937b24ed0978b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 20V, Positive-QTOF	splash10-08i9-1109663000-19de51d97fc00eb6d263	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 40V, Positive-QTOF	splash10-0awc-9177230000-7cfeab4b13b698265d29	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

FDB023027

KNApSAcK ID

Not Available

Chemspider ID

59651450

KEGG Compound ID

C03033

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6715

PubChem Compound

53477753

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Goto J: [Chromatographic determination of bile acids in biological fluids with sensitive and selective detection]. Yakugaku Zasshi. 1990 Nov;110(11):807-21. [PubMed:2082011 ]

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

4. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

5. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Enzyme Details

6. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Enzyme Details

7. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

8. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

9. UDP-glucuronosyltransferase 1-3

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

Enzyme Details

10. UDP-glucuronosyltransferase 2B17

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:: UGT2B17
Uniprot ID:: O75795
Molecular weight:: 61094.915

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Showing metabocard for Glycochenodeoxycholic acid 3-glucuronide (HMDB0002579)

MOL for HMDB0002579 (Glycochenodeoxycholic acid 3-glucuronide)

3D MOL for HMDB0002579 (Glycochenodeoxycholic acid 3-glucuronide)

3D SDF for HMDB0002579 (Glycochenodeoxycholic acid 3-glucuronide)

3D-SDF for HMDB0002579 (Glycochenodeoxycholic acid 3-glucuronide)

PDB for HMDB0002579 (Glycochenodeoxycholic acid 3-glucuronide)

3D PDB for HMDB0002579 (Glycochenodeoxycholic acid 3-glucuronide)

SMILES for HMDB0002579 (Glycochenodeoxycholic acid 3-glucuronide)

INCHI for HMDB0002579 (Glycochenodeoxycholic acid 3-glucuronide)

Structure for HMDB0002579 (Glycochenodeoxycholic acid 3-glucuronide)

3D Structure for HMDB0002579 (Glycochenodeoxycholic acid 3-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes