Hmdb loader

Showing metabocard for Cholic acid glucuronide (HMDB0002577)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (18) Show 18 proteinsXML
enzymes (18) Show 18 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:57 UTC
Update Date2021-09-14 15:18:57 UTC
HMDB IDHMDB0002577
Secondary Accession Numbers
  • HMDB02577
Metabolite Identification
Common NameCholic acid glucuronide
DescriptionCholic 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
Data?1582752252
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002577 (Cholic acid glucuronide)


  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
Download

3D MOL for HMDB0002577 (Cholic acid glucuronide)

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
Download

3D SDF for HMDB0002577 (Cholic acid glucuronide)


  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

$$$$
Download

3D-SDF for HMDB0002577 (Cholic acid glucuronide)

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
Download

PDB for HMDB0002577 (Cholic acid glucuronide)

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
Download

3D PDB for HMDB0002577 (Cholic acid glucuronide)

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
Download

SMILES for HMDB0002577 (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
Download

INCHI for HMDB0002577 (Cholic acid glucuronide)

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
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Cholate glucuronideGenerator
7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5beta-cholan-24-OateHMDB
7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5beta-cholan-24-Oic acidHMDB
7,12-Dihydroxy-3-O-(beta-delta-glucopyranosyluronate)-5beta-cholan-24-OateHMDB
7,12-Dihydroxy-3-O-(beta-delta-glucopyranosyluronate)-5beta-cholan-24-Oic acidHMDB
Cholic acid 3-O-glucuronideHMDB
7,12-Dihydroxy-3-O-(beta-D-glucopyranosyluronate)-5 beta-cholan-24-OateHMDB
Chemical FormulaC30H48O11
Average Molecular Weight584.6955
Monoisotopic Molecular Weight584.319662378
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 Namecholate glucuronide
CAS Registry Number76060-22-5
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 KeyRBLDVEUUCHVWMW-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroid 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 FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP0.93ALOGPS
logP1.03ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)-0.19ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area194.21 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity143.07 m³·mol⁻¹ChemAxon
Polarizability62.58 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-255.55630932474
DeepCCS[M+Na]+229.57430932474
AllCCS[M+H]+234.832859911
AllCCS[M+H-H2O]+234.032859911
AllCCS[M+NH4]+235.632859911
AllCCS[M+Na]+235.832859911
AllCCS[M-H]-223.432859911
AllCCS[M+Na-2H]-226.532859911
AllCCS[M+HCOO]-230.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.27 minutes32390414
Predicted by Siyang on May 30, 202212.9674 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.4 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid185.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2736.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid166.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid169.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid174.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid234.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid458.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid563.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)295.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid886.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid528.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1552.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid327.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid406.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate329.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA247.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water215.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
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)=O4533.1Standard polar33892256
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)=O4520.4Standard non polar33892256
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)=O4794.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cholic acid glucuronide,1TMS,isomer #1C[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)C4417.1Semi standard non polar33892256
Cholic acid glucuronide,1TMS,isomer #2C[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]3O4433.6Semi standard non polar33892256
Cholic acid glucuronide,1TMS,isomer #3C[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]3O4485.2Semi standard non polar33892256
Cholic acid glucuronide,1TMS,isomer #4C[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]3O4469.1Semi standard non polar33892256
Cholic acid glucuronide,1TMS,isomer #5C[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]3O4481.4Semi standard non polar33892256
Cholic acid glucuronide,1TMS,isomer #6C[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]3O4447.2Semi standard non polar33892256
Cholic acid glucuronide,1TMS,isomer #7C[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]3O4447.4Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #1C[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)C4308.6Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #10C[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]3O4342.2Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #11C[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]3O4348.2Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #12C[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]3O4385.8Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #13C[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]3O4394.4Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #14C[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]3O4401.8Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #15C[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]3O4421.2Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #16C[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]3O4382.1Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #17C[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]3O4373.3Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #18C[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]3O4412.2Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #19C[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]3O4375.1Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #2C[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)C4329.3Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #20C[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]3O4384.2Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #21C[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]3O4367.0Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #3C[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)C4303.1Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #4C[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)C4338.4Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #5C[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)C4329.9Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #6C[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)C4331.1Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #7C[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]3O4321.4Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #8C[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]3O4329.9Semi standard non polar33892256
Cholic acid glucuronide,2TMS,isomer #9C[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]3O4360.4Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #1C[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)C4250.6Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #10C[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)C4271.1Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #11C[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)C4252.4Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #12C[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)C4255.8Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #13C[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)C4294.1Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #14C[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)C4294.1Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #15C[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)C4299.2Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #16C[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]3O4259.3Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #17C[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]3O4275.6Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #18C[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]3O4269.2Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #19C[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]3O4258.1Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #2C[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)C4235.8Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #20C[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]3O4296.6Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #21C[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]3O4271.0Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #22C[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]3O4278.6Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #23C[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]3O4304.2Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #24C[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]3O4305.9Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #25C[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]3O4307.9Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #26C[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]3O4324.6Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #27C[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]3O4322.8Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #28C[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]3O4331.2Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #29C[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]3O4322.9Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #3C[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)C4259.7Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #30C[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]3O4357.8Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #31C[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]3O4381.8Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #32C[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]3O4308.6Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #33C[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]3O4329.7Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #34C[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]3O4339.7Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #35C[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]3O4313.4Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #4C[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)C4255.7Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #5C[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)C4247.7Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #6C[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)C4264.4Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #7C[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)C4299.7Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #8C[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)C4279.9Semi standard non polar33892256
Cholic acid glucuronide,3TMS,isomer #9C[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)C4291.5Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #1C[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)C4205.7Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #10C[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)C4228.3Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #11C[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)C4252.3Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #12C[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)C4225.4Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #13C[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)C4244.1Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #14C[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)C4282.9Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #15C[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)C4274.2Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #16C[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)C4282.9Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #17C[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)C4240.7Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #18C[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)C4253.8Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #19C[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)C4249.3Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #2C[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)C4229.9Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #20C[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)C4305.0Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #21C[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]3O4226.3Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #22C[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]3O4206.9Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #23C[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]3O4211.7Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #24C[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]3O4231.3Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #25C[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]3O4224.8Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #26C[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]3O4224.5Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #27C[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]3O4246.4Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #28C[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]3O4263.0Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #29C[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]3O4258.2Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #3C[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)C4213.9Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #30C[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]3O4305.2Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #31C[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]3O4265.5Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #32C[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]3O4290.6Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #33C[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]3O4300.8Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #34C[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]3O4331.2Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #35C[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]3O4280.5Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #4C[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)C4206.9Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #5C[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)C4217.3Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #6C[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)C4202.3Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #7C[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)C4203.3Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #8C[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)C4232.6Semi standard non polar33892256
Cholic acid glucuronide,4TMS,isomer #9C[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)C4226.1Semi standard non polar33892256
Cholic acid glucuronide,1TBDMS,isomer #1C[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)C4650.0Semi standard non polar33892256
Cholic acid glucuronide,1TBDMS,isomer #2C[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]3O4649.6Semi standard non polar33892256
Cholic acid glucuronide,1TBDMS,isomer #3C[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]3O4711.4Semi standard non polar33892256
Cholic acid glucuronide,1TBDMS,isomer #4C[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]3O4697.8Semi standard non polar33892256
Cholic acid glucuronide,1TBDMS,isomer #5C[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]3O4713.4Semi standard non polar33892256
Cholic acid glucuronide,1TBDMS,isomer #6C[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]3O4707.1Semi standard non polar33892256
Cholic acid glucuronide,1TBDMS,isomer #7C[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]3O4714.4Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #1C[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)C4784.0Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #10C[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]3O4793.2Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #11C[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]3O4812.3Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #12C[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]3O4862.3Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #13C[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]3O4870.8Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #14C[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]3O4852.7Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #15C[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]3O4873.6Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #16C[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]3O4855.4Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #17C[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]3O4850.1Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #18C[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]3O4873.0Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #19C[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]3O4867.6Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #2C[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)C4773.9Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #20C[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]3O4874.0Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #21C[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]3O4864.4Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #3C[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)C4787.9Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #4C[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)C4797.7Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #5C[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)C4789.4Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #6C[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)C4810.2Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #7C[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]3O4792.7Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #8C[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]3O4801.6Semi standard non polar33892256
Cholic acid glucuronide,2TBDMS,isomer #9C[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]3O4805.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-02ti-3154190000-0d56024935c05435de9a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (1 TMS) - 70eV, Positivesplash10-01p7-2265119000-81387b1702af79210f3d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS ("Cholic acid glucuronide,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholic acid glucuronide GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholic acid glucuronide 10V, Positive-QTOFsplash10-014m-0006190000-17cc1640eeca90bf2b222016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholic acid glucuronide 20V, Positive-QTOFsplash10-0006-0109120000-caad5a87d151b82042442016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholic acid glucuronide 40V, Positive-QTOFsplash10-03dm-1209000000-b89047d792d685b3a1ba2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholic acid glucuronide 10V, Negative-QTOFsplash10-0019-1103290000-1d7c3b6f46379660209c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholic acid glucuronide 20V, Negative-QTOFsplash10-052r-3309560000-a8d58f0ff4838b1745d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholic acid glucuronide 40V, Negative-QTOFsplash10-0a4i-9207600000-1f7e92daeaaed47aaf7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholic acid glucuronide 10V, Positive-QTOFsplash10-000i-0000090000-7aaf9002e167780e47e82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholic acid glucuronide 20V, Positive-QTOFsplash10-00kr-2179130000-15ab949e349b6cc69b012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholic acid glucuronide 40V, Positive-QTOFsplash10-0a4l-9221310000-72d7e83465c80521d2992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholic acid glucuronide 10V, Negative-QTOFsplash10-001i-0000090000-66cd04a99e82fc5083f32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholic acid glucuronide 20V, Negative-QTOFsplash10-05o0-3101290000-7e9ad34877484d82a4282021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholic acid glucuronide 40V, Negative-QTOFsplash10-0a4i-9004450000-cb7cbea5fd658cb5da492021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023026
KNApSAcK IDNot Available
Chemspider ID13628368
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6714
PubChem Compound21252309
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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.

Show all enzymes and transporters