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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:58 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002596

Secondary Accession Numbers

HMDB02596

Metabolite Identification

Common Name

Deoxycholic acid 3-glucuronide

Description

Deoxycholic acid 3-glucuronide is a natural human metabolite of Deoxycholic acid generated in the liver by UDP glucuonyltransferase. Glucuronidated conjugate of deoxycholic acid: one of the 4 main acids produced by the liver used in the emulsification of fats for the absorption in the intestine. (Wikipedia). Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.

Structure

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


  Mrv0541 02231219332D          

 44 48  0  0  1  0            999 V2000
   20.8395  -11.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1250  -12.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1250  -12.9885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8395  -13.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5540  -12.9885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5540  -13.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2684  -13.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9829  -12.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9829  -12.1635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6974  -11.7510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4820  -12.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9669  -11.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4820  -10.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7369   -9.8864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5338   -9.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7474   -8.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5442   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1536   -9.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6974  -10.9260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6974  -10.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9829  -10.5135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9829   -9.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2684  -10.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2684  -11.7510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5540  -12.1635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5540  -11.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1276   -9.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7578   -7.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4106  -13.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6961  -12.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6961  -12.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4106  -11.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9816  -11.7510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9816  -10.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2671  -12.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5527  -11.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2671  -12.9885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9816  -13.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5527  -13.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8382  -12.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5527  -14.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2684  -12.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9829  -11.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6974  -12.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  6  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  1 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  1  0  0  0
 17 27  2  0  0  0  0
 17 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 30 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  3 29  1  6  0  0  0
 24 42  1  6  0  0  0
  9 43  1  1  0  0  0
 10 44  1  6  0  0  0
M  END

HMDB0002596
     RDKit          3D
Deoxycholic acid 3-glucuronide
 88 92  0  0  0  0  0  0  0  0999 V2000
   -5.6518   -2.3952    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095   -0.9737    0.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3753   -0.7855    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0713    0.4093    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7541    1.7379    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442    2.6360    1.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9622    2.1570   -0.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -0.0028    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    0.0019   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    0.3889   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -0.2538   -0.9147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5260    0.3326   -0.8472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7281   -0.0388   -2.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    0.7425   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    0.4899   -0.7509 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5153   -0.4001   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -0.3780   -0.0292 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6555   -1.0823   -0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -0.2756   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6377   -0.8902    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778   -0.2040    0.9479 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6984    0.3720    2.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151    1.0465    2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452    0.1557    3.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0893    0.9218   -0.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4059    1.3438    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    0.3695   -1.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1954    1.3560   -2.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213   -0.1735   -1.6183 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6139   -1.4248   -2.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.0313    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -1.2892    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.0469    0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7233    0.9362    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.3917    0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5279   -0.3373    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -0.7084    1.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9968   -2.0715    1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.1097    0.3826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2929    1.5823    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6029   -2.8037   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627   -3.0500    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389   -2.4411   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418   -1.0382    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9363   -1.7161    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5437   -0.8633   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1044    0.4598    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1773    0.2531    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2814    2.6635   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    1.0210    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -1.0266   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.7042   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    1.4868   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    0.0117   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -1.3194   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764    1.4186   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    0.3515   -3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -1.1211   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    1.8322   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.5768   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.4697   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.4205   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    0.0395   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    0.6393    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    0.7276    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331   -0.9332    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -0.7997    3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423    1.8078    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5363    1.9789    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349   -0.4444   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8506    2.2080   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    0.5350   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -1.3096   -3.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -2.0131    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -0.4402    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949   -1.5683    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -2.1540    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    0.4318    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    1.3283    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    1.8001    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -1.4848   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    0.5422    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -1.1833    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -0.4135    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -2.5404    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801    1.7892    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    1.8121    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    2.2610   -0.0944 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  1
 39  8  1  0
 39 11  1  0
 35 12  1  0
 33 15  1  0
 29 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  1
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  6
 12 56  1  1
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  1
 16 62  1  0
 16 63  1  0
 17 64  1  1
 19 65  1  0
 21 66  1  1
 24 67  1  0
 25 68  1  1
 26 69  1  0
 27 70  1  6
 28 71  1  0
 29 72  1  6
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 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  6
 36 82  1  0
 36 83  1  0
 37 84  1  1
 38 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
M  END


  Mrv0541 02231219332D          

 44 48  0  0  1  0            999 V2000
   20.8395  -11.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1250  -12.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1250  -12.9885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8395  -13.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5540  -12.9885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5540  -13.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2684  -13.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9829  -12.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9829  -12.1635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6974  -11.7510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4820  -12.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9669  -11.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4820  -10.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7369   -9.8864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5338   -9.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7474   -8.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5442   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1536   -9.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6974  -10.9260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6974  -10.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9829  -10.5135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9829   -9.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2684  -10.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2684  -11.7510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5540  -12.1635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5540  -11.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1276   -9.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7578   -7.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4106  -13.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6961  -12.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6961  -12.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4106  -11.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9816  -11.7510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9816  -10.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2671  -12.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5527  -11.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2671  -12.9885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9816  -13.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5527  -13.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8382  -12.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5527  -14.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2684  -12.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9829  -11.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6974  -12.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  6  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  1 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  1  0  0  0
 17 27  2  0  0  0  0
 17 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 30 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  3 29  1  6  0  0  0
 24 42  1  6  0  0  0
  9 43  1  1  0  0  0
 10 44  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0002596

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18?,19+,20+,21+,23+,24+,25-,26+,28?,29+,30-/m1/s1

> <INCHI_KEY>
NNEIBJNHWVDJBA-WJQHFXMBSA-N

> <FORMULA>
C30H48O10

> <MOLECULAR_WEIGHT>
568.6961

> <EXACT_MASS>
568.324747756

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
61.790729793774716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.3406981459999994

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.679169665865284

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4397902984553066

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3963229663380624

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
141.47750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002596
     RDKit          3D
Deoxycholic acid 3-glucuronide
 88 92  0  0  0  0  0  0  0  0999 V2000
   -5.6518   -2.3952    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095   -0.9737    0.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3753   -0.7855    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0713    0.4093    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7541    1.7379    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442    2.6360    1.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9622    2.1570   -0.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -0.0028    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    0.0019   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    0.3889   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -0.2538   -0.9147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5260    0.3326   -0.8472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7281   -0.0388   -2.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    0.7425   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    0.4899   -0.7509 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5153   -0.4001   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -0.3780   -0.0292 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6555   -1.0823   -0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -0.2756   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6377   -0.8902    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778   -0.2040    0.9479 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6984    0.3720    2.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151    1.0465    2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452    0.1557    3.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0893    0.9218   -0.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4059    1.3438    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    0.3695   -1.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1954    1.3560   -2.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213   -0.1735   -1.6183 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6139   -1.4248   -2.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.0313    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -1.2892    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.0469    0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7233    0.9362    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.3917    0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5279   -0.3373    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -0.7084    1.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9968   -2.0715    1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.1097    0.3826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2929    1.5823    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6029   -2.8037   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627   -3.0500    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389   -2.4411   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418   -1.0382    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9363   -1.7161    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5437   -0.8633   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1044    0.4598    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1773    0.2531    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2814    2.6635   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    1.0210    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -1.0266   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.7042   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    1.4868   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    0.0117   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -1.3194   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764    1.4186   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    0.3515   -3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -1.1211   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    1.8322   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.5768   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.4697   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.4205   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    0.0395   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    0.6393    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    0.7276    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331   -0.9332    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -0.7997    3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423    1.8078    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5363    1.9789    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349   -0.4444   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8506    2.2080   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    0.5350   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -1.3096   -3.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -2.0131    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -0.4402    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949   -1.5683    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -2.1540    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    0.4318    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    1.3283    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    1.8001    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -1.4848   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    0.5422    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -1.1833    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -0.4135    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -2.5404    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801    1.7892    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    1.8121    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    2.2610   -0.0944 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  1
 39  8  1  0
 39 11  1  0
 35 12  1  0
 33 15  1  0
 29 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  1
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  6
 12 56  1  1
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  1
 16 62  1  0
 16 63  1  0
 17 64  1  1
 19 65  1  0
 21 66  1  1
 24 67  1  0
 25 68  1  1
 26 69  1  0
 27 70  1  6
 28 71  1  0
 29 72  1  6
 30 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  6
 36 82  1  0
 36 83  1  0
 37 84  1  1
 38 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      38.900 -21.935   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.567 -22.705   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.567 -24.245   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.900 -25.015   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.234 -24.245   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      40.234 -25.785   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      41.568 -25.015   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.901 -24.245   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.901 -22.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.235 -21.935   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.700 -22.411   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.605 -21.165   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.700 -19.919   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.176 -18.455   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.663 -18.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.062 -16.569   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.549 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.087 -17.366   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.235 -20.395   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.235 -18.855   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.901 -19.625   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      42.901 -18.085   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      41.568 -20.395   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.568 -21.935   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.234 -22.705   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.234 -21.165   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      50.638 -17.259   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      49.948 -14.682   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      36.233 -25.015   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      34.899 -24.245   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.899 -22.705   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      36.233 -21.935   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      33.566 -21.935   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      33.566 -20.395   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      32.232 -22.705   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      30.898 -21.935   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      32.232 -24.245   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      33.566 -25.015   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      30.898 -25.015   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      29.565 -24.245   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      30.898 -26.555   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0      41.568 -23.475   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      42.901 -21.165   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      44.235 -23.475   0.000  0.00  0.00           H+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   25                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   24   43                                             
CONECT   10    9   11   19   44                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   27   28                                                  
CONECT   18   14                                                            
CONECT   19   13   10   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23    9   25   42                                             
CONECT   25   24    1    5   26                                             
CONECT   26   25                                                            
CONECT   27   17                                                            
CONECT   28   17                                                            
CONECT   29   30    3                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37   30                                                       
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   24                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0002596
HETATM    1  C1  UNL     1      -5.652  -2.395   0.133  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.910  -0.974   0.701  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.375  -0.786   0.524  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.071   0.409   0.991  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.754   1.738   0.488  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.244   2.636   1.253  1.00  0.00           O  
HETATM    7  O2  UNL     1      -7.962   2.157  -0.815  1.00  0.00           O  
HETATM    8  C6  UNL     1      -5.015  -0.003   0.035  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.159   0.002  -1.478  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.782   0.389  -1.943  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.910  -0.254  -0.915  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.526   0.333  -0.847  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.728  -0.039  -2.118  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.544   0.743  -1.984  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.327   0.490  -0.751  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.515  -0.400  -1.159  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.503  -0.378  -0.029  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.655  -1.082  -0.386  1.00  0.00           O  
HETATM   19  C16 UNL     1       5.798  -0.276  -0.269  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.638  -0.890   0.627  1.00  0.00           O  
HETATM   21  C17 UNL     1       7.778  -0.204   0.948  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.698   0.372   2.310  1.00  0.00           C  
HETATM   23  O5  UNL     1       8.615   1.046   2.841  1.00  0.00           O  
HETATM   24  O6  UNL     1       6.545   0.156   3.047  1.00  0.00           O  
HETATM   25  C19 UNL     1       8.089   0.922  -0.013  1.00  0.00           C  
HETATM   26  O7  UNL     1       9.406   1.344   0.088  1.00  0.00           O  
HETATM   27  C20 UNL     1       7.896   0.370  -1.410  1.00  0.00           C  
HETATM   28  O8  UNL     1       8.195   1.356  -2.375  1.00  0.00           O  
HETATM   29  C21 UNL     1       6.521  -0.174  -1.618  1.00  0.00           C  
HETATM   30  O9  UNL     1       6.614  -1.425  -2.213  1.00  0.00           O  
HETATM   31  C22 UNL     1       2.807  -1.031   1.170  1.00  0.00           C  
HETATM   32  C23 UNL     1       1.357  -1.289   0.904  1.00  0.00           C  
HETATM   33  C24 UNL     1       0.619  -0.047   0.417  1.00  0.00           C  
HETATM   34  C25 UNL     1       0.723   0.936   1.595  1.00  0.00           C  
HETATM   35  C26 UNL     1      -0.817  -0.392   0.264  1.00  0.00           C  
HETATM   36  C27 UNL     1      -1.528  -0.337   1.592  1.00  0.00           C  
HETATM   37  C28 UNL     1      -3.000  -0.708   1.446  1.00  0.00           C  
HETATM   38  O10 UNL     1      -2.997  -2.071   1.259  1.00  0.00           O  
HETATM   39  C29 UNL     1      -3.603   0.110   0.383  1.00  0.00           C  
HETATM   40  C30 UNL     1      -3.293   1.582   0.687  1.00  0.00           C  
HETATM   41  H1  UNL     1      -6.603  -2.804  -0.321  1.00  0.00           H  
HETATM   42  H2  UNL     1      -5.463  -3.050   0.998  1.00  0.00           H  
HETATM   43  H3  UNL     1      -4.839  -2.441  -0.570  1.00  0.00           H  
HETATM   44  H4  UNL     1      -5.742  -1.038   1.804  1.00  0.00           H  
HETATM   45  H5  UNL     1      -7.936  -1.716   0.869  1.00  0.00           H  
HETATM   46  H6  UNL     1      -7.544  -0.863  -0.612  1.00  0.00           H  
HETATM   47  H7  UNL     1      -8.104   0.460   2.135  1.00  0.00           H  
HETATM   48  H8  UNL     1      -9.177   0.253   0.701  1.00  0.00           H  
HETATM   49  H9  UNL     1      -7.281   2.663  -1.366  1.00  0.00           H  
HETATM   50  H10 UNL     1      -5.484   1.021   0.290  1.00  0.00           H  
HETATM   51  H11 UNL     1      -5.336  -1.027  -1.891  1.00  0.00           H  
HETATM   52  H12 UNL     1      -5.937   0.704  -1.845  1.00  0.00           H  
HETATM   53  H13 UNL     1      -3.705   1.487  -1.969  1.00  0.00           H  
HETATM   54  H14 UNL     1      -3.568   0.012  -2.968  1.00  0.00           H  
HETATM   55  H15 UNL     1      -2.814  -1.319  -1.091  1.00  0.00           H  
HETATM   56  H16 UNL     1      -1.476   1.419  -0.814  1.00  0.00           H  
HETATM   57  H17 UNL     1      -1.259   0.351  -3.014  1.00  0.00           H  
HETATM   58  H18 UNL     1      -0.601  -1.121  -2.118  1.00  0.00           H  
HETATM   59  H19 UNL     1       0.254   1.832  -2.053  1.00  0.00           H  
HETATM   60  H20 UNL     1       1.162   0.577  -2.913  1.00  0.00           H  
HETATM   61  H21 UNL     1       1.828   1.470  -0.481  1.00  0.00           H  
HETATM   62  H22 UNL     1       2.207  -1.420  -1.377  1.00  0.00           H  
HETATM   63  H23 UNL     1       2.902   0.040  -2.097  1.00  0.00           H  
HETATM   64  H24 UNL     1       3.815   0.639   0.249  1.00  0.00           H  
HETATM   65  H25 UNL     1       5.514   0.728   0.081  1.00  0.00           H  
HETATM   66  H26 UNL     1       8.633  -0.933   0.862  1.00  0.00           H  
HETATM   67  H27 UNL     1       6.196  -0.800   3.169  1.00  0.00           H  
HETATM   68  H28 UNL     1       7.442   1.808   0.175  1.00  0.00           H  
HETATM   69  H29 UNL     1       9.536   1.979   0.860  1.00  0.00           H  
HETATM   70  H30 UNL     1       8.635  -0.444  -1.528  1.00  0.00           H  
HETATM   71  H31 UNL     1       7.851   2.208  -1.995  1.00  0.00           H  
HETATM   72  H32 UNL     1       5.891   0.535  -2.231  1.00  0.00           H  
HETATM   73  H33 UNL     1       6.422  -1.310  -3.192  1.00  0.00           H  
HETATM   74  H34 UNL     1       3.300  -2.013   1.311  1.00  0.00           H  
HETATM   75  H35 UNL     1       2.942  -0.440   2.089  1.00  0.00           H  
HETATM   76  H36 UNL     1       0.895  -1.568   1.875  1.00  0.00           H  
HETATM   77  H37 UNL     1       1.189  -2.154   0.230  1.00  0.00           H  
HETATM   78  H38 UNL     1       0.644   0.432   2.557  1.00  0.00           H  
HETATM   79  H39 UNL     1       1.781   1.328   1.531  1.00  0.00           H  
HETATM   80  H40 UNL     1       0.071   1.800   1.450  1.00  0.00           H  
HETATM   81  H41 UNL     1      -0.856  -1.485  -0.037  1.00  0.00           H  
HETATM   82  H42 UNL     1      -1.361   0.542   2.196  1.00  0.00           H  
HETATM   83  H43 UNL     1      -1.076  -1.183   2.199  1.00  0.00           H  
HETATM   84  H44 UNL     1      -3.469  -0.413   2.427  1.00  0.00           H  
HETATM   85  H45 UNL     1      -3.144  -2.540   2.133  1.00  0.00           H  
HETATM   86  H46 UNL     1      -2.280   1.789   0.973  1.00  0.00           H  
HETATM   87  H47 UNL     1      -3.938   1.812   1.587  1.00  0.00           H  
HETATM   88  H48 UNL     1      -3.635   2.261  -0.094  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    8   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6    6    7
CONECT    7   49
CONECT    8    9   39   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   39   55
CONECT   12   13   35   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   33   61
CONECT   16   17   62   63
CONECT   17   18   31   64
CONECT   18   19
CONECT   19   20   29   65
CONECT   20   21
CONECT   21   22   25   66
CONECT   22   23   23   24
CONECT   24   67
CONECT   25   26   27   68
CONECT   26   69
CONECT   27   28   29   70
CONECT   28   71
CONECT   29   30   72
CONECT   30   73
CONECT   31   32   74   75
CONECT   32   33   76   77
CONECT   33   34   35
CONECT   34   78   79   80
CONECT   35   36   81
CONECT   36   37   82   83
CONECT   37   38   39   84
CONECT   38   85
CONECT   39   40
CONECT   40   86   87   88
END

HMDB0002596
     RDKit          3D
Deoxycholic acid 3-glucuronide
 88 92  0  0  0  0  0  0  0  0999 V2000
   -5.6518   -2.3952    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095   -0.9737    0.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3753   -0.7855    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0713    0.4093    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7541    1.7379    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442    2.6360    1.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9622    2.1570   -0.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -0.0028    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    0.0019   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    0.3889   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -0.2538   -0.9147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5260    0.3326   -0.8472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7281   -0.0388   -2.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    0.7425   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    0.4899   -0.7509 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5153   -0.4001   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -0.3780   -0.0292 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6555   -1.0823   -0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -0.2756   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6377   -0.8902    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778   -0.2040    0.9479 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6984    0.3720    2.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151    1.0465    2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452    0.1557    3.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0893    0.9218   -0.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4059    1.3438    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    0.3695   -1.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1954    1.3560   -2.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213   -0.1735   -1.6183 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6139   -1.4248   -2.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.0313    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -1.2892    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.0469    0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7233    0.9362    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.3917    0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5279   -0.3373    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -0.7084    1.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9968   -2.0715    1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.1097    0.3826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2929    1.5823    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6029   -2.8037   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627   -3.0500    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389   -2.4411   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418   -1.0382    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9363   -1.7161    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5437   -0.8633   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1044    0.4598    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1773    0.2531    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2814    2.6635   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    1.0210    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -1.0266   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.7042   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    1.4868   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    0.0117   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -1.3194   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764    1.4186   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    0.3515   -3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -1.1211   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    1.8322   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.5768   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.4697   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.4205   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    0.0395   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    0.6393    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    0.7276    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331   -0.9332    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -0.7997    3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423    1.8078    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5363    1.9789    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349   -0.4444   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8506    2.2080   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    0.5350   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -1.3096   -3.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -2.0131    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -0.4402    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949   -1.5683    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -2.1540    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    0.4318    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    1.3283    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    1.8001    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -1.4848   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    0.5422    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -1.1833    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -0.4135    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -2.5404    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801    1.7892    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    1.8121    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    2.2610   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  8  9  1  0
  9 10  1  0
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 40 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Deoxycholate 3-glucuronide	Generator
(2S,3S,4S,5R)-6-{[(1S,2S,5R,7R,10R,11S,15R,16S)-14-[(2R)-4-carboxybutan-2-yl]-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator, HMDB

Chemical Formula

C₃₀H₄₈O₁₀

Average Molecular Weight

568.6961

Monoisotopic Molecular Weight

568.324747756

IUPAC Name

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

Traditional Name

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

CAS Registry Number

72504-58-6

SMILES

[H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18?,19+,20+,21+,23+,24+,25-,26+,28?,29+,30-/m1/s1

InChI Key

NNEIBJNHWVDJBA-WJQHFXMBSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.04	ALOGPS
logP	2.34	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.48 m³·mol⁻¹	ChemAxon
Polarizability	61.79 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	255.186	30932474
DeepCCS	[M+Na]+	229.205	30932474
AllCCS	[M+H]+	232.9	32859911
AllCCS	[M+H-H2O]+	231.9	32859911
AllCCS	[M+NH4]+	233.8	32859911
AllCCS	[M+Na]+	234.0	32859911
AllCCS	[M-H]-	219.1	32859911
AllCCS	[M+Na-2H]-	222.2	32859911
AllCCS	[M+HCOO]-	225.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.34 minutes	32390414
Predicted by Siyang on May 30, 2022	14.46 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.14 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	128.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2989.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	169.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	488.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	569.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	665.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	193.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1062.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	578.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1681.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	467.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	272.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	204.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	141.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deoxycholic acid 3-glucuronide	[H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4136.7	Standard polar	33892256
Deoxycholic acid 3-glucuronide	[H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4446.5	Standard non polar	33892256
Deoxycholic acid 3-glucuronide	[H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4667.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deoxycholic acid 3-glucuronide,1TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4437.6	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,1TMS,isomer #2	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4445.3	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,1TMS,isomer #3	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4491.0	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,1TMS,isomer #4	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4482.5	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,1TMS,isomer #5	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4494.2	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,1TMS,isomer #6	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4455.3	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4370.5	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #10	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4424.1	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #11	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4430.9	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #12	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4447.4	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #13	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4395.6	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #14	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4452.5	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #15	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4411.3	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4384.8	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4373.4	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4379.7	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #5	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4328.0	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #6	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4347.6	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #7	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4386.7	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #8	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4363.7	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TMS,isomer #9	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4374.7	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4337.7	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #10	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4274.1	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #11	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4313.5	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #12	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4282.5	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #13	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4292.1	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #14	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4307.3	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #15	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4319.7	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #16	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4323.1	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #17	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[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]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4359.2	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #18	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4372.9	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #19	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4411.7	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4306.8	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #20	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4381.8	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4328.9	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4270.6	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #5	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4327.9	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #6	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4337.1	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #7	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4284.3	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #8	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4347.0	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,3TMS,isomer #9	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4275.0	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[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]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4274.6	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #10	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4233.4	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #11	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[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]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4246.4	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #12	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4253.8	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #13	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4265.8	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #14	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4281.1	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #15	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[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]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4333.5	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4290.6	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4240.8	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4297.2	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #5	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4205.8	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #6	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4226.9	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #7	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4302.5	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #8	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4226.0	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,4TMS,isomer #9	C[C@H](CCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C	4225.6	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,1TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4697.6	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,1TBDMS,isomer #2	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C	4646.3	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,1TBDMS,isomer #3	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4707.8	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,1TBDMS,isomer #4	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4700.4	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,1TBDMS,isomer #5	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4712.2	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,1TBDMS,isomer #6	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4704.9	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4853.5	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #10	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[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]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4878.0	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #11	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[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]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4864.0	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #12	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4880.4	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #13	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[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]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4857.4	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #14	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4888.3	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #15	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4879.2	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4851.4	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4842.4	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	4864.2	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #5	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C	4794.6	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #6	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C	4798.9	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #7	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C	4810.9	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #8	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C	4800.0	Semi standard non polar	33892256
Deoxycholic acid 3-glucuronide,2TBDMS,isomer #9	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C	4815.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-4305390000-6fe0a10df67e0d4d2e62	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (1 TMS) - 70eV, Positive	splash10-00c0-4625239000-7c9b35fedea8a37317a4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS ("Deoxycholic acid 3-glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycholic acid 3-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholic acid 3-glucuronide 10V, Positive-QTOF	splash10-0ugl-0009080000-d25cef0e589525079ca3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholic acid 3-glucuronide 20V, Positive-QTOF	splash10-004i-0009010000-20e933fdd2effe302088	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholic acid 3-glucuronide 40V, Positive-QTOF	splash10-00nb-0209000000-f7ae006f1a7675491641	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholic acid 3-glucuronide 10V, Negative-QTOF	splash10-00xu-1105190000-35bbb1f46ad04dd35b69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholic acid 3-glucuronide 20V, Negative-QTOF	splash10-00dl-2209030000-fec6aa3acaeec107c487	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholic acid 3-glucuronide 40V, Negative-QTOF	splash10-052f-6109000000-27e80c214d89fa02e5db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholic acid 3-glucuronide 10V, Negative-QTOF	splash10-014i-0000090000-793fb9a8106f3dc0a663	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholic acid 3-glucuronide 20V, Negative-QTOF	splash10-05mk-4102290000-387e2c0fa522bc54e516	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholic acid 3-glucuronide 40V, Negative-QTOF	splash10-0abc-9013410000-b13192189ed024127f66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholic acid 3-glucuronide 10V, Positive-QTOF	splash10-0gb9-0000090000-a89a64653af184ec2365	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholic acid 3-glucuronide 20V, Positive-QTOF	splash10-05fr-2279130000-add6edd4c769ab0cbc8b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycholic acid 3-glucuronide 40V, Positive-QTOF	splash10-0a4i-9822500000-78dd9476ac0fb62bcf4b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023032

KNApSAcK ID

Not Available

Chemspider ID

59651451

KEGG Compound ID

C03033

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6721

PubChem Compound

53477755

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

DCA3G

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

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

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

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

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

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

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

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

Enzyme Details

4. UDP-glucuronosyltransferase 2B7

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

Enzyme Details

5. UDP-glucuronosyltransferase 2B15

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

Enzyme Details

6. UDP-glucuronosyltransferase 2A1

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

Enzyme Details

7. UDP-glucuronosyltransferase 1-1

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

Enzyme Details

8. UDP-glucuronosyltransferase 1-9

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

Enzyme Details

9. UDP-glucuronosyltransferase 1-3

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

Enzyme Details

10. UDP-glucuronosyltransferase 2B17

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

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

Show all enzymes and transporters

Showing metabocard for Deoxycholic acid 3-glucuronide (HMDB0002596)

MOL for HMDB0002596 (Deoxycholic acid 3-glucuronide)

3D MOL for HMDB0002596 (Deoxycholic acid 3-glucuronide)

3D SDF for HMDB0002596 (Deoxycholic acid 3-glucuronide)

3D-SDF for HMDB0002596 (Deoxycholic acid 3-glucuronide)

PDB for HMDB0002596 (Deoxycholic acid 3-glucuronide)

3D PDB for HMDB0002596 (Deoxycholic acid 3-glucuronide)

SMILES for HMDB0002596 (Deoxycholic acid 3-glucuronide)

INCHI for HMDB0002596 (Deoxycholic acid 3-glucuronide)

Structure for HMDB0002596 (Deoxycholic acid 3-glucuronide)

3D Structure for HMDB0002596 (Deoxycholic acid 3-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes