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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

Expected but not Quantified

Creation Date

2006-05-22 14:17:57 UTC

Update Date

2021-09-14 15:18:57 UTC

HMDB ID

HMDB0002577

Secondary Accession Numbers

HMDB02577

Metabolite Identification

Common Name

Cholic acid glucuronide

Description

Cholic acid glucuronide 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. Cholic acid glucuronide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 02231219332D          

 47 51  0  0  1  0            999 V2000
   14.7227   -7.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3419   -7.8052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0590   -7.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7762   -7.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4822   -7.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5442  -10.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5442  -10.9837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8296   -9.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8296  -11.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1152  -10.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1152  -10.9837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9731  -10.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9731  -10.9837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2586   -9.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2586  -11.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6877   -8.9212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6877   -9.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9731   -8.5087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2587   -8.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3325   -8.5264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0411   -8.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0317   -9.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3475  -11.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5428   -9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6822   -8.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5288  -11.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9831   -9.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2280  -10.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6822  -10.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0386   -8.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8360  -11.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9831   -7.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238  -10.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238  -11.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8093   -9.7881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8093  -11.4381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0949  -10.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0949  -11.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3831  -11.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831   -9.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954  -12.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225  -11.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954   -9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886   -7.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4819   -6.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102   -8.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665   -8.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7  6  1  0  0  0  0
 18 16  1  0  0  0  0
 12 17  1  0  0  0  0
 19 18  1  0  0  0  0
 14 12  1  0  0  0  0
 14 19  1  0  0  0  0
 20 16  1  0  0  0  0
 17 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 11 23  1  6  0  0  0
  6 24  1  1  0  0  0
 16 25  1  1  0  0  0
  7 26  1  1  0  0  0
 12 27  1  1  0  0  0
 14 28  1  6  0  0  0
 17 29  1  6  0  0  0
 20 30  1  6  0  0  0
  2 20  1  0  0  0  0
 13 31  1  6  0  0  0
 18 32  1  6  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 38 37  1  0  0  0  0
 23 34  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  6  0  0  0
 36 41  1  6  0  0  0
 34 42  1  6  0  0  0
 35 43  1  1  0  0  0
 44  5  2  0  0  0  0
 45  5  1  0  0  0  0
 46 43  2  0  0  0  0
 47 43  1  0  0  0  0
M  END

HMDB0002577
     RDKit          3D
Cholic acid glucuronide
 89 93  0  0  0  0  0  0  0  0999 V2000
   -5.3238   -2.4324    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7299   -0.9400    0.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9012   -0.9076   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895    0.3795   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7895    0.1030   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8695   -0.2732   -1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6412    0.2809   -2.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249   -0.1480    0.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8779    1.3573    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    2.1215    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    1.0939    0.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3522    1.2181    1.1811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5242    0.0808    0.5518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3328   -1.1886    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -1.1323    1.5215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8129   -2.3851    1.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -0.0775    1.2678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9859    0.4412    2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.0135    1.1859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8410    0.0626    2.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -1.3043    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -1.2842    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341   -0.2462    0.0150 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1244   -0.8970   -1.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -0.5163   -1.1352 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6504    0.0701   -2.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702    0.8915   -2.2523 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9130    1.7926   -3.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    1.7468   -4.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    2.6921   -3.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9772    0.0348   -2.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6923    0.4295   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6361   -1.4295   -1.8947 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5326   -2.0534   -3.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120   -1.6678   -1.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8217   -1.8543    0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.6790   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    1.1994    0.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7014    2.2545    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    2.4684    0.8536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3227    3.3771    0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1793   -3.0494    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -2.6653   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -2.8213    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -0.7243    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6612   -1.4581   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310   -1.5954    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0361    1.1391   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9791    0.7734    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2876    0.0190   -3.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -0.4312   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259    1.5859   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526    1.6411    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0285    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901    2.5012    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    0.8048   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    1.0778    2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    0.4021   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -1.3553   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -2.1000    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -0.7597    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -2.8404    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    0.9535    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -0.3956    3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    1.1259    3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.0100    2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.0691    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -0.7779    3.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -2.1089    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -1.5333   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -1.1096    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -2.3214    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    0.4013    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055    0.2020   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    1.4740   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    2.9044   -2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    0.1473   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735   -0.3236   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999   -1.9090   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333   -1.4319   -3.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862   -2.6342   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599   -1.2577    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    0.1470   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    1.5425   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    1.5634    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    3.2274    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    2.1644   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    3.0227    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    3.1577   -0.8454 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
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  1
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 17  8  1  0
 38 19  1  0
 17 11  1  0
 35 25  1  0
 40 12  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  6
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  6
 12 57  1  1
 13 58  1  6
 14 59  1  0
 14 60  1  0
 15 61  1  1
 16 62  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  1
 25 74  1  1
 27 75  1  1
 30 76  1  0
 31 77  1  6
 32 78  1  0
 33 79  1  1
 34 80  1  0
 35 81  1  6
 36 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  1
 39 86  1  0
 39 87  1  0
 40 88  1  1
 41 89  1  0
M  END


  Mrv0541 02231219332D          

 47 51  0  0  1  0            999 V2000
   14.7227   -7.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3419   -7.8052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0590   -7.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7762   -7.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4822   -7.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5442  -10.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5442  -10.9837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8296   -9.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8296  -11.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1152  -10.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1152  -10.9837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9731  -10.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9731  -10.9837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2586   -9.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2586  -11.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6877   -8.9212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6877   -9.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9731   -8.5087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2587   -8.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3325   -8.5264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0411   -8.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0317   -9.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3475  -11.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5428   -9.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6822   -8.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5288  -11.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9831   -9.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2280  -10.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6822  -10.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0386   -8.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8360  -11.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9831   -7.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238  -10.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238  -11.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8093   -9.7881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8093  -11.4381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0949  -10.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0949  -11.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3831  -11.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831   -9.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954  -12.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225  -11.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954   -9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886   -7.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4819   -6.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102   -8.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665   -8.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7  6  1  0  0  0  0
 18 16  1  0  0  0  0
 12 17  1  0  0  0  0
 19 18  1  0  0  0  0
 14 12  1  0  0  0  0
 14 19  1  0  0  0  0
 20 16  1  0  0  0  0
 17 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 11 23  1  6  0  0  0
  6 24  1  1  0  0  0
 16 25  1  1  0  0  0
  7 26  1  1  0  0  0
 12 27  1  1  0  0  0
 14 28  1  6  0  0  0
 17 29  1  6  0  0  0
 20 30  1  6  0  0  0
  2 20  1  0  0  0  0
 13 31  1  6  0  0  0
 18 32  1  6  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 38 37  1  0  0  0  0
 23 34  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  6  0  0  0
 36 41  1  6  0  0  0
 34 42  1  6  0  0  0
 35 43  1  1  0  0  0
 44  5  2  0  0  0  0
 45  5  1  0  0  0  0
 46 43  2  0  0  0  0
 47 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002577

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1

> <INCHI_KEY>
RBLDVEUUCHVWMW-SXYQVCRBSA-N

> <FORMULA>
C30H48O11

> <MOLECULAR_WEIGHT>
584.6955

> <EXACT_MASS>
584.319662378

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
62.58198674200918

> <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,14R,15R,16S)-14-[(2R)-4-carboxybutan-2-yl]-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.0319333489999991

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.515704025538705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.426647961984408

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18798646159983246

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
143.07000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholate glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002577
     RDKit          3D
Cholic acid glucuronide
 89 93  0  0  0  0  0  0  0  0999 V2000
   -5.3238   -2.4324    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7299   -0.9400    0.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9012   -0.9076   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895    0.3795   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7895    0.1030   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8695   -0.2732   -1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6412    0.2809   -2.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249   -0.1480    0.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8779    1.3573    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    2.1215    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    1.0939    0.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3522    1.2181    1.1811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5242    0.0808    0.5518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3328   -1.1886    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -1.1323    1.5215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8129   -2.3851    1.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -0.0775    1.2678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9859    0.4412    2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.0135    1.1859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8410    0.0626    2.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -1.3043    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -1.2842    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341   -0.2462    0.0150 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1244   -0.8970   -1.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -0.5163   -1.1352 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6504    0.0701   -2.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702    0.8915   -2.2523 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9130    1.7926   -3.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    1.7468   -4.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    2.6921   -3.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9772    0.0348   -2.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6923    0.4295   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6361   -1.4295   -1.8947 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5326   -2.0534   -3.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120   -1.6678   -1.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8217   -1.8543    0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.6790   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    1.1994    0.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7014    2.2545    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    2.4684    0.8536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3227    3.3771    0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1793   -3.0494    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -2.6653   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -2.8213    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -0.7243    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6612   -1.4581   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310   -1.5954    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0361    1.1391   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9791    0.7734    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2876    0.0190   -3.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -0.4312   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259    1.5859   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526    1.6411    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0285    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901    2.5012    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    0.8048   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    1.0778    2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    0.4021   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -1.3553   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -2.1000    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -0.7597    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -2.8404    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    0.9535    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -0.3956    3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    1.1259    3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.0100    2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.0691    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -0.7779    3.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -2.1089    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -1.5333   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -1.1096    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -2.3214    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    0.4013    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055    0.2020   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    1.4740   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    2.9044   -2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    0.1473   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735   -0.3236   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999   -1.9090   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333   -1.4319   -3.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862   -2.6342   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599   -1.2577    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    0.1470   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    1.5425   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    1.5634    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    3.2274    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    2.1644   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    3.0227    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    3.1577   -0.8454 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
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  1
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 17  8  1  0
 38 19  1  0
 17 11  1  0
 35 25  1  0
 40 12  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  6
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  6
 12 57  1  1
 13 58  1  6
 14 59  1  0
 14 60  1  0
 15 61  1  1
 16 62  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  1
 25 74  1  1
 27 75  1  1
 30 76  1  0
 31 77  1  6
 32 78  1  0
 33 79  1  1
 34 80  1  0
 35 81  1  6
 36 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  1
 39 86  1  0
 39 87  1  0
 40 88  1  1
 41 89  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      27.482 -13.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.638 -14.570   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.977 -13.808   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.316 -14.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.633 -13.808   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.416 -18.963   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.416 -20.503   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.082 -18.193   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.082 -21.273   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.748 -18.963   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.748 -20.503   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.083 -18.963   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.083 -20.503   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.749 -18.193   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.749 -21.273   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.417 -16.653   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.417 -18.193   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.083 -15.883   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.750 -16.653   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.621 -15.916   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.943 -16.614   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.926 -18.199   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.315 -21.351   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.413 -17.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.407 -14.982   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      23.387 -22.082   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      26.102 -17.488   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      24.692 -19.655   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      27.407 -19.759   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      29.939 -15.217   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      27.694 -21.377   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      26.102 -14.408   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      17.778 -19.041   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.778 -20.581   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.444 -18.271   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.444 -21.351   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.110 -19.041   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.110 -20.581   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.782 -21.377   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.782 -18.323   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.418 -22.656   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0      17.775 -22.160   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0      16.418 -16.810   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      33.952 -14.569   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      32.633 -12.286   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      15.139 -16.101   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      17.671 -16.056   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4   44   45                                                  
CONECT    6    8   14    7   24                                             
CONECT    7    9   15    6   26                                             
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   11                                                       
CONECT   11    9   10   23                                                  
CONECT   12   13   17   14   27                                             
CONECT   13   12   15   31                                                  
CONECT   14    6   12   19   28                                             
CONECT   15   13    7                                                       
CONECT   16   18   20   17   25                                             
CONECT   17   12   16   22   29                                             
CONECT   18   16   19   32                                                  
CONECT   19   18   14                                                       
CONECT   20   16   21   30    2                                             
CONECT   21   20   22                                                       
CONECT   22   17   21                                                       
CONECT   23   11   34                                                       
CONECT   24    6                                                            
CONECT   25   16                                                            
CONECT   26    7                                                            
CONECT   27   12                                                            
CONECT   28   14                                                            
CONECT   29   17                                                            
CONECT   30   20                                                            
CONECT   31   13                                                            
CONECT   32   18                                                            
CONECT   33   34   35                                                       
CONECT   34   33   36   23   42                                             
CONECT   35   33   37   43                                                  
CONECT   36   34   38   41                                                  
CONECT   37   35   38   40                                                  
CONECT   38   36   37   39                                                  
CONECT   39   38                                                            
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   34                                                            
CONECT   43   35   46   47                                                  
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46   43                                                            
CONECT   47   43                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0002577
HETATM    1  C1  UNL     1      -5.324  -2.432   0.640  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.730  -0.940   0.575  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.901  -0.908  -0.340  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.590   0.379  -0.622  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.790   0.103  -1.516  1.00  0.00           C  
HETATM    6  O1  UNL     1      -9.870  -0.273  -1.032  1.00  0.00           O  
HETATM    7  O2  UNL     1      -8.641   0.281  -2.862  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.525  -0.148   0.267  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.878   1.357   0.137  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.685   2.122   0.747  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.660   1.094   0.587  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.352   1.218   1.181  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.524   0.081   0.552  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.333  -1.189   0.495  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.473  -1.132   1.521  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.813  -2.385   1.884  1.00  0.00           O  
HETATM   17  C14 UNL     1      -3.439  -0.078   1.268  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.986   0.441   2.611  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.805  -0.013   1.186  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.841   0.063   2.679  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.471  -1.304   0.784  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.975  -1.284   0.941  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.534  -0.246   0.015  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.124  -0.897  -1.064  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.446  -0.516  -1.135  1.00  0.00           C  
HETATM   26  O5  UNL     1       5.650   0.070  -2.398  1.00  0.00           O  
HETATM   27  C22 UNL     1       6.770   0.892  -2.252  1.00  0.00           C  
HETATM   28  C23 UNL     1       6.913   1.793  -3.408  1.00  0.00           C  
HETATM   29  O6  UNL     1       6.078   1.747  -4.348  1.00  0.00           O  
HETATM   30  O7  UNL     1       7.950   2.692  -3.481  1.00  0.00           O  
HETATM   31  C24 UNL     1       7.977   0.035  -2.007  1.00  0.00           C  
HETATM   32  O8  UNL     1       8.692   0.430  -0.871  1.00  0.00           O  
HETATM   33  C25 UNL     1       7.636  -1.430  -1.895  1.00  0.00           C  
HETATM   34  O9  UNL     1       7.533  -2.053  -3.123  1.00  0.00           O  
HETATM   35  C26 UNL     1       6.412  -1.668  -1.017  1.00  0.00           C  
HETATM   36  O10 UNL     1       6.822  -1.854   0.310  1.00  0.00           O  
HETATM   37  C27 UNL     1       2.443   0.679  -0.474  1.00  0.00           C  
HETATM   38  C28 UNL     1       1.599   1.199   0.670  1.00  0.00           C  
HETATM   39  C29 UNL     1       0.701   2.254   0.128  1.00  0.00           C  
HETATM   40  C30 UNL     1      -0.577   2.468   0.854  1.00  0.00           C  
HETATM   41  O11 UNL     1      -1.323   3.377   0.106  1.00  0.00           O  
HETATM   42  H1  UNL     1      -6.179  -3.049   0.160  1.00  0.00           H  
HETATM   43  H2  UNL     1      -4.490  -2.665  -0.032  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.310  -2.821   1.654  1.00  0.00           H  
HETATM   45  H4  UNL     1      -6.105  -0.724   1.622  1.00  0.00           H  
HETATM   46  H5  UNL     1      -6.661  -1.458  -1.320  1.00  0.00           H  
HETATM   47  H6  UNL     1      -7.731  -1.595   0.061  1.00  0.00           H  
HETATM   48  H7  UNL     1      -7.036   1.139  -1.163  1.00  0.00           H  
HETATM   49  H8  UNL     1      -7.979   0.773   0.350  1.00  0.00           H  
HETATM   50  H9  UNL     1      -9.288   0.019  -3.568  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.078  -0.431  -0.704  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.926   1.586  -0.945  1.00  0.00           H  
HETATM   53  H12 UNL     1      -5.753   1.641   0.690  1.00  0.00           H  
HETATM   54  H13 UNL     1      -3.596   3.028   0.089  1.00  0.00           H  
HETATM   55  H14 UNL     1      -3.890   2.501   1.742  1.00  0.00           H  
HETATM   56  H15 UNL     1      -2.615   0.805  -0.500  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.304   1.078   2.276  1.00  0.00           H  
HETATM   58  H17 UNL     1      -0.391   0.402  -0.515  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.820  -1.355  -0.484  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.756  -2.100   0.733  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.878  -0.760   2.458  1.00  0.00           H  
HETATM   62  H21 UNL     1      -2.026  -2.840   2.264  1.00  0.00           H  
HETATM   63  H22 UNL     1      -4.936   0.954   2.521  1.00  0.00           H  
HETATM   64  H23 UNL     1      -4.082  -0.396   3.332  1.00  0.00           H  
HETATM   65  H24 UNL     1      -3.238   1.126   3.049  1.00  0.00           H  
HETATM   66  H25 UNL     1       1.938   0.010   2.958  1.00  0.00           H  
HETATM   67  H26 UNL     1       0.540   1.069   3.088  1.00  0.00           H  
HETATM   68  H27 UNL     1       0.384  -0.778   3.210  1.00  0.00           H  
HETATM   69  H28 UNL     1       1.124  -2.109   1.498  1.00  0.00           H  
HETATM   70  H29 UNL     1       1.217  -1.533  -0.249  1.00  0.00           H  
HETATM   71  H30 UNL     1       3.307  -1.110   1.968  1.00  0.00           H  
HETATM   72  H31 UNL     1       3.309  -2.321   0.636  1.00  0.00           H  
HETATM   73  H32 UNL     1       4.277   0.401   0.529  1.00  0.00           H  
HETATM   74  H33 UNL     1       5.706   0.202  -0.331  1.00  0.00           H  
HETATM   75  H34 UNL     1       6.579   1.474  -1.304  1.00  0.00           H  
HETATM   76  H35 UNL     1       8.484   2.904  -2.653  1.00  0.00           H  
HETATM   77  H36 UNL     1       8.649   0.147  -2.890  1.00  0.00           H  
HETATM   78  H37 UNL     1       8.774  -0.324  -0.248  1.00  0.00           H  
HETATM   79  H38 UNL     1       8.500  -1.909  -1.356  1.00  0.00           H  
HETATM   80  H39 UNL     1       7.733  -1.432  -3.888  1.00  0.00           H  
HETATM   81  H40 UNL     1       5.986  -2.634  -1.345  1.00  0.00           H  
HETATM   82  H41 UNL     1       6.260  -1.258   0.873  1.00  0.00           H  
HETATM   83  H42 UNL     1       1.827   0.147  -1.226  1.00  0.00           H  
HETATM   84  H43 UNL     1       2.942   1.542  -0.963  1.00  0.00           H  
HETATM   85  H44 UNL     1       2.298   1.563   1.450  1.00  0.00           H  
HETATM   86  H45 UNL     1       1.274   3.227   0.206  1.00  0.00           H  
HETATM   87  H46 UNL     1       0.513   2.164  -0.981  1.00  0.00           H  
HETATM   88  H47 UNL     1      -0.326   3.023   1.803  1.00  0.00           H  
HETATM   89  H48 UNL     1      -1.187   3.158  -0.845  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    8   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6    6    7
CONECT    7   50
CONECT    8    9   17   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   17   56
CONECT   12   13   40   57
CONECT   13   14   19   58
CONECT   14   15   59   60
CONECT   15   16   17   61
CONECT   16   62
CONECT   17   18
CONECT   18   63   64   65
CONECT   19   20   21   38
CONECT   20   66   67   68
CONECT   21   22   69   70
CONECT   22   23   71   72
CONECT   23   24   37   73
CONECT   24   25
CONECT   25   26   35   74
CONECT   26   27
CONECT   27   28   31   75
CONECT   28   29   29   30
CONECT   30   76
CONECT   31   32   33   77
CONECT   32   78
CONECT   33   34   35   79
CONECT   34   80
CONECT   35   36   81
CONECT   36   82
CONECT   37   38   83   84
CONECT   38   39   85
CONECT   39   40   86   87
CONECT   40   41   88
CONECT   41   89
END

HMDB0002577
     RDKit          3D
Cholic acid glucuronide
 89 93  0  0  0  0  0  0  0  0999 V2000
   -5.3238   -2.4324    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7299   -0.9400    0.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9012   -0.9076   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895    0.3795   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7895    0.1030   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8695   -0.2732   -1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6412    0.2809   -2.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249   -0.1480    0.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8779    1.3573    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    2.1215    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    1.0939    0.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3522    1.2181    1.1811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5242    0.0808    0.5518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3328   -1.1886    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -1.1323    1.5215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8129   -2.3851    1.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -0.0775    1.2678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9859    0.4412    2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.0135    1.1859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8410    0.0626    2.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -1.3043    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -1.2842    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341   -0.2462    0.0150 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1244   -0.8970   -1.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -0.5163   -1.1352 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6504    0.0701   -2.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702    0.8915   -2.2523 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9130    1.7926   -3.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    1.7468   -4.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    2.6921   -3.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9772    0.0348   -2.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6923    0.4295   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6361   -1.4295   -1.8947 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5326   -2.0534   -3.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120   -1.6678   -1.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8217   -1.8543    0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.6790   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    1.1994    0.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7014    2.2545    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    2.4684    0.8536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3227    3.3771    0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1793   -3.0494    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -2.6653   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -2.8213    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -0.7243    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6612   -1.4581   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310   -1.5954    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0361    1.1391   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9791    0.7734    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2876    0.0190   -3.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -0.4312   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259    1.5859   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526    1.6411    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    3.0285    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901    2.5012    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    0.8048   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    1.0778    2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    0.4021   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -1.3553   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -2.1000    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -0.7597    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -2.8404    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    0.9535    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -0.3956    3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    1.1259    3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.0100    2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.0691    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -0.7779    3.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -2.1089    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -1.5333   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -1.1096    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -2.3214    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    0.4013    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055    0.2020   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    1.4740   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    2.9044   -2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    0.1473   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735   -0.3236   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999   -1.9090   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333   -1.4319   -3.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862   -2.6342   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599   -1.2577    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    0.1470   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    1.5425   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    1.5634    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    3.2274    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    2.1644   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    3.0227    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    3.1577   -0.8454 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
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  1
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 17  8  1  0
 38 19  1  0
 17 11  1  0
 35 25  1  0
 40 12  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  7 50  1  0
  8 51  1  6
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  6
 12 57  1  1
 13 58  1  6
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 14 60  1  0
 15 61  1  1
 16 62  1  0
 18 63  1  0
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 18 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  1
 25 74  1  1
 27 75  1  1
 30 76  1  0
 31 77  1  6
 32 78  1  0
 33 79  1  1
 34 80  1  0
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 37 83  1  0
 37 84  1  0
 38 85  1  1
 39 86  1  0
 39 87  1  0
 40 88  1  1
 41 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholate glucuronide	Generator
7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5beta-cholan-24-Oate	HMDB
7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5beta-cholan-24-Oic acid	HMDB
7,12-Dihydroxy-3-O-(beta-delta-glucopyranosyluronate)-5beta-cholan-24-Oate	HMDB
7,12-Dihydroxy-3-O-(beta-delta-glucopyranosyluronate)-5beta-cholan-24-Oic acid	HMDB
Cholic acid 3-O-glucuronide	HMDB
7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5 beta-cholan-24-Oate	HMDB

Chemical Formula

C₃₀H₄₈O₁₁

Average Molecular Weight

584.6955

Monoisotopic Molecular Weight

584.319662378

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-carboxybutan-2-yl]-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

cholate glucuronide

CAS Registry Number

76060-22-5

SMILES

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

InChI Identifier

InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1

InChI Key

RBLDVEUUCHVWMW-SXYQVCRBSA-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

Steroid-glucuronide-skeleton
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
7-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Glucuronides (LMST05010044 )

Ontology

Not Available

Liver (HMDB: HMDB0002577)
Kidney (HMDB: HMDB0002577)

Liver (HMDB: HMDB0002577)
Cell membrane (HMDB: HMDB0002577)

Biofluid or Excreta

Non-excretory biofluid

Blood (HMDB: HMDB0002577)

Excreta

Urine (HMDB: HMDB0002577)

Tissue substructure

Hepatic tissue (HMDB: HMDB0002577)

Cellular substructure

Extracellular (HMDB: HMDB0002577)
Cytoplasm (HMDB: HMDB0002577)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002577)

Source

Endogenous

Endogenous (HMDB: HMDB0002577)

Animal

Animal (HMDB: HMDB0002577)

Exogenous

Food

Food (HMDB: HMDB0002577)

Animal origin

Poultry

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

Lagomorph

Bovine

Caprae

Domestic goat (FooDB: FOOD00529)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Venison

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

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0002577)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0002577)

Cellular process

Cell signaling (HMDB: HMDB0002577)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0002577)

Role

Biological role

Molecular messenger

Signaling molecule (HMDB: HMDB0002577)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002577)

Emulsifier (HMDB: HMDB0002577)

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	0.46 g/L	ALOGPS
logP	0.93	ALOGPS
logP	1.03	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-0.19	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	143.07 m³·mol⁻¹	ChemAxon
Polarizability	62.58 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]-	255.556	30932474
DeepCCS	[M+Na]+	229.574	30932474
AllCCS	[M+H]+	234.8	32859911
AllCCS	[M+H-H2O]+	234.0	32859911
AllCCS	[M+NH4]+	235.6	32859911
AllCCS	[M+Na]+	235.8	32859911
AllCCS	[M-H]-	223.4	32859911
AllCCS	[M+Na-2H]-	226.5	32859911
AllCCS	[M+HCOO]-	230.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholic acid glucuronide	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(O)=O	4533.1	Standard polar	33892256
Cholic acid glucuronide	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(O)=O	4520.4	Standard non polar	33892256
Cholic acid glucuronide	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(O)=O	4794.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cholic acid glucuronide,1TMS,isomer #1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4417.1	Semi standard non polar	33892256
Cholic acid glucuronide,1TMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4433.6	Semi standard non polar	33892256
Cholic acid glucuronide,1TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4485.2	Semi standard non polar	33892256
Cholic acid glucuronide,1TMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4469.1	Semi standard non polar	33892256
Cholic acid glucuronide,1TMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4481.4	Semi standard non polar	33892256
Cholic acid glucuronide,1TMS,isomer #6	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4447.2	Semi standard non polar	33892256
Cholic acid glucuronide,1TMS,isomer #7	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4447.4	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4308.6	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #10	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4342.2	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #11	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4348.2	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #12	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4385.8	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #13	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4394.4	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #14	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4401.8	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #15	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4421.2	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #16	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4382.1	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #17	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4373.3	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #18	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4412.2	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #19	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4375.1	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4329.3	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #20	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4384.2	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #21	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4367.0	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4303.1	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4338.4	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4329.9	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #6	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4331.1	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #7	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4321.4	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4329.9	Semi standard non polar	33892256
Cholic acid glucuronide,2TMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4360.4	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4250.6	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #10	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4271.1	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #11	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4252.4	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #12	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4255.8	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #13	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4294.1	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #14	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4294.1	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #15	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4299.2	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #16	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4259.3	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #17	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4275.6	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #18	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4269.2	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #19	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4258.1	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4235.8	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #20	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4296.6	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #21	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4271.0	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #22	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4278.6	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #23	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4304.2	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #24	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4305.9	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #25	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4307.9	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #26	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4324.6	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #27	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4322.8	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #28	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4331.2	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #29	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4322.9	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4259.7	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #30	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4357.8	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #31	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4381.8	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #32	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4308.6	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #33	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4329.7	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #34	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4339.7	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #35	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4313.4	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4255.7	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #5	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4247.7	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #6	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4264.4	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4299.7	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4279.9	Semi standard non polar	33892256
Cholic acid glucuronide,3TMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4291.5	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4205.7	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #10	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4228.3	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #11	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4252.3	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #12	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4225.4	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #13	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4244.1	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #14	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4282.9	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #15	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4274.2	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #16	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4282.9	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #17	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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[Si](C)(C)C	4240.7	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #18	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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[Si](C)(C)C	4253.8	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #19	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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[Si](C)(C)C	4249.3	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4229.9	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #20	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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[Si](C)(C)C	4305.0	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #21	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4226.3	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #22	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4206.9	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #23	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4211.7	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #24	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4231.3	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #25	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4224.8	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #26	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4224.5	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #27	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4246.4	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #28	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4263.0	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #29	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4258.2	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4213.9	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #30	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4305.2	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #31	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4265.5	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #32	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4290.6	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #33	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4300.8	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #34	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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[Si](C)(C)C)C[C@H]1C[C@H]3O	4331.2	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #35	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4280.5	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[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	4206.9	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #5	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4217.3	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #6	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4202.3	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #7	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4203.3	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #8	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4232.6	Semi standard non polar	33892256
Cholic acid glucuronide,4TMS,isomer #9	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4226.1	Semi standard non polar	33892256
Cholic acid glucuronide,1TBDMS,isomer #1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4650.0	Semi standard non polar	33892256
Cholic acid glucuronide,1TBDMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[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	4649.6	Semi standard non polar	33892256
Cholic acid glucuronide,1TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4711.4	Semi standard non polar	33892256
Cholic acid glucuronide,1TBDMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4697.8	Semi standard non polar	33892256
Cholic acid glucuronide,1TBDMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4713.4	Semi standard non polar	33892256
Cholic acid glucuronide,1TBDMS,isomer #6	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4707.1	Semi standard non polar	33892256
Cholic acid glucuronide,1TBDMS,isomer #7	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4714.4	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4784.0	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #10	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[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	4793.2	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #11	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[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	4812.3	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #12	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4862.3	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #13	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4870.8	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #14	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4852.7	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #15	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4873.6	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #16	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4855.4	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #17	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4850.1	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #18	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4873.0	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #19	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4867.6	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[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	4773.9	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #20	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4874.0	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #21	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4864.4	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4787.9	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4797.7	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4789.4	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #6	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[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	4810.2	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #7	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[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	4792.7	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[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	4801.6	Semi standard non polar	33892256
Cholic acid glucuronide,2TBDMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[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	4805.9	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 - Cholic acid glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ti-3154190000-0d56024935c05435de9a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (1 TMS) - 70eV, Positive	splash10-01p7-2265119000-81387b1702af79210f3d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS ("Cholic acid glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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 - Cholic acid glucuronide 10V, Positive-QTOF	splash10-014m-0006190000-17cc1640eeca90bf2b22	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholic acid glucuronide 20V, Positive-QTOF	splash10-0006-0109120000-caad5a87d151b8204244	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholic acid glucuronide 40V, Positive-QTOF	splash10-03dm-1209000000-b89047d792d685b3a1ba	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholic acid glucuronide 10V, Negative-QTOF	splash10-0019-1103290000-1d7c3b6f46379660209c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholic acid glucuronide 20V, Negative-QTOF	splash10-052r-3309560000-a8d58f0ff4838b1745d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholic acid glucuronide 40V, Negative-QTOF	splash10-0a4i-9207600000-1f7e92daeaaed47aaf7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholic acid glucuronide 10V, Positive-QTOF	splash10-000i-0000090000-7aaf9002e167780e47e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholic acid glucuronide 20V, Positive-QTOF	splash10-00kr-2179130000-15ab949e349b6cc69b01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholic acid glucuronide 40V, Positive-QTOF	splash10-0a4l-9221310000-72d7e83465c80521d299	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholic acid glucuronide 10V, Negative-QTOF	splash10-001i-0000090000-66cd04a99e82fc5083f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholic acid glucuronide 20V, Negative-QTOF	splash10-05o0-3101290000-7e9ad34877484d82a428	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholic acid glucuronide 40V, Negative-QTOF	splash10-0a4i-9004450000-cb7cbea5fd658cb5da49	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB023026

KNApSAcK ID

Not Available

Chemspider ID

13628368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6714

PubChem Compound

21252309

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

Little JM, Chari MV, Lester R: Excretion of cholate glucuronide. J Lipid Res. 1985 May;26(5):583-92. [PubMed:4020296 ]

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.

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Showing metabocard for Cholic acid glucuronide (HMDB0002577)

MOL for HMDB0002577 (Cholic acid glucuronide)

3D MOL for HMDB0002577 (Cholic acid glucuronide)

3D SDF for HMDB0002577 (Cholic acid glucuronide)

3D-SDF for HMDB0002577 (Cholic acid glucuronide)

PDB for HMDB0002577 (Cholic acid glucuronide)

3D PDB for HMDB0002577 (Cholic acid glucuronide)

SMILES for HMDB0002577 (Cholic acid glucuronide)

INCHI for HMDB0002577 (Cholic acid glucuronide)

Structure for HMDB0002577 (Cholic acid glucuronide)

3D Structure for HMDB0002577 (Cholic acid glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes