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

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:55 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002513

Secondary Accession Numbers

HMDB02513

Metabolite Identification

Common Name

Lithocholate 3-O-glucuronide

Description

Analysis of sequential bile samples by thin-layer chromatography (TLC) demonstrated that lithocholic acid glucuronide was present in bile throughout the course of the experiments and that its secretion rate paralleled that of total isotope secretion. Initial confirmation of the identity of this metabolite was obtained by the recovery of labeled lithocholic acid after beta-glucuronidase hydrolysis of bile samples. Glucuronates; Lithocholic Acid.

Structure

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

Untitled Document-15
  Mrv0541 02231219332D          

 43 47  0  0  0  0            999 V2000
   -1.7459   -1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -1.8946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0314   -2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -1.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3170   -1.0696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0314   -0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -1.0696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3975   -0.6571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8265   -0.6571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8265    0.1679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1120    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    0.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9127    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6730    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484    3.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    1.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -2.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8893   -2.3071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1748   -1.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -0.6571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3183   -2.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893    0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -0.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -3.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -2.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -1.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -1.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.3715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    0.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    0.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  2 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 25  1  1  0  0  0
 27 32  1  1  0  0  0
 31 33  1  1  0  0  0
 26 34  1  6  0  0  0
 28 35  1  6  0  0  0
  5 36  1  1  0  0  0
  4 37  1  1  0  0  0
  9 38  1  1  0  0  0
 10 39  1  6  0  0  0
 11 40  1  6  0  0  0
 19 41  1  6  0  0  0
 33 42  1  0  0  0  0
 33 43  2  0  0  0  0
M  END

HMDB0002513
     RDKit          3D
Lithocholate 3-O-glucuronide
 87 91  0  0  0  0  0  0  0  0999 V2000
    6.0722    0.9176   -2.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    0.2917   -0.6996 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2851   -0.7188   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957   -1.5156    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4255   -0.6481    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    0.5949    1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429   -1.2553    2.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -0.3691   -0.3716 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9060   -0.9455    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.4477    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -0.2829    0.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4221    0.3210    0.6953 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6330   -0.6907    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -0.5774    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    0.7705    0.7426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7195    0.8863    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    0.2748   -0.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8104    0.5595   -0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -0.5941   -0.1553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4057   -0.6698   -1.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7471   -0.5013   -1.0209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1102    0.8944   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2706    1.8117   -0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4283    1.1733   -0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2968   -1.5147   -0.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8345   -2.6110   -0.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2620   -1.9670    0.9532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8006   -2.4005    2.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3098   -0.7801    1.1425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3598   -1.1104    2.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959    0.8586   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    0.4383   -1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224    1.0545   -0.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6153    2.5487   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    0.4428   -0.6776 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6547    1.2854   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    0.5503   -1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.5164   -0.4168 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9319    1.8722    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302    1.0631   -2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    1.9055   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334    0.1713   -2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357    1.0725   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.4462   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910   -0.2347   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6723   -2.1442   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021   -2.2006    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -0.8127    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043   -1.2313   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -0.5542    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -2.0608    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    0.4796    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -1.2622    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -1.2823    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725    1.2676    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -1.7231    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.4558    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -1.4046    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -0.6835    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    1.5388    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    0.3229    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    1.9341    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -0.8102   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722   -1.4585   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2742   -0.7069   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1953    0.5306   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1173   -1.0287    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6698   -2.3976   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7393   -0.5858   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    2.2042   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689    1.4852   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    1.1088   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -0.4792   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    2.1986    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    2.6913   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    1.8825    0.7643 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  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38  8  1  0
 38 11  1  0
 35 12  1  0
 33 15  1  0
 29 19  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  1
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
  8 49  1  6
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  6
 12 55  1  1
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  1
 16 61  1  0
 16 62  1  0
 17 63  1  6
 19 64  1  6
 21 65  1  6
 24 66  1  0
 25 67  1  1
 26 68  1  0
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 32 75  1  0
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 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  6
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
M  END

Untitled Document-15
  Mrv0541 02231219332D          

 43 47  0  0  0  0            999 V2000
   -1.7459   -1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -1.8946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0314   -2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -1.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3170   -1.0696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0314   -0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -1.0696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3975   -0.6571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8265   -0.6571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8265    0.1679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1120    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    0.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9127    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6730    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484    3.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4604   -2.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6038   -1.8946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8893   -2.3071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1748   -1.8946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1748   -1.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3170   -2.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -1.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -1.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.3715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    0.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    0.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  2 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 25  1  1  0  0  0
 27 32  1  1  0  0  0
 31 33  1  1  0  0  0
 26 34  1  6  0  0  0
 28 35  1  6  0  0  0
  5 36  1  1  0  0  0
  4 37  1  1  0  0  0
  9 38  1  1  0  0  0
 10 39  1  6  0  0  0
 11 40  1  6  0  0  0
 19 41  1  6  0  0  0
 33 42  1  0  0  0  0
 33 43  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002513

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1

> <INCHI_KEY>
GIQXKAXWRLHLDD-VOJQCDQYSA-N

> <FORMULA>
C30H48O9

> <MOLECULAR_WEIGHT>
552.6967

> <EXACT_MASS>
552.329833134

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
61.691561810104226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.571509212999998

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.811174510153309

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4471124656832544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68649922655017

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
139.962

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lithocholate 3-O-glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002513
     RDKit          3D
Lithocholate 3-O-glucuronide
 87 91  0  0  0  0  0  0  0  0999 V2000
    6.0722    0.9176   -2.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4255   -0.6481    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 87  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-15                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.259  -1.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.259  -3.537   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.925  -4.307   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.592  -3.537   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.592  -1.997   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.925  -1.227   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.742  -4.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.076  -3.537   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.076  -1.997   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.742  -1.227   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.409  -1.227   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.409   0.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.076   1.083   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.742   0.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.874  -1.702   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.779  -0.457   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.874   0.789   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.570   1.845   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.350   2.254   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.856   2.574   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.332   4.039   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.838   4.359   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.237   5.847   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.927   3.270   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.593  -4.307   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.594  -1.997   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.594  -3.537   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.260  -4.307   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.926  -3.537   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.926  -1.997   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.260  -1.227   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.927  -4.307   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.260   0.313   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.927  -1.227   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -7.260  -5.847   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.592  -0.457   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      -0.592  -5.077   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.165  -3.085   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.742  -2.767   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.179  -2.560   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0       4.261   3.343   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.594   1.083   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.926   1.083   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   37                                             
CONECT    5    4    6   10   36                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   38                                             
CONECT   10    9    5   14   39                                             
CONECT   11    9   12   15   40                                             
CONECT   12   11   13   17   18                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   19                                                  
CONECT   18   12                                                            
CONECT   19   17   20   41                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    2   29                                                       
CONECT   26   27   31   34                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   25                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26   33                                                  
CONECT   32   27                                                            
CONECT   33   31   42   43                                                  
CONECT   34   26                                                            
CONECT   35   28                                                            
CONECT   36    5                                                            
CONECT   37    4                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   19                                                            
CONECT   42   33                                                            
CONECT   43   33                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0002513
HETATM    1  C1  UNL     1       6.072   0.918  -2.126  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.199   0.292  -0.700  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.285  -0.719  -0.909  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.796  -1.516   0.218  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.426  -0.648   1.282  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.479   0.595   1.138  1.00  0.00           O  
HETATM    7  O2  UNL     1       8.943  -1.255   2.421  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.902  -0.369  -0.372  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.906  -0.946   0.996  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.613  -0.448   1.684  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.749  -0.283   0.476  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.422   0.321   0.695  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.633  -0.691   1.543  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.834  -0.577   1.302  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.234   0.770   0.743  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.719   0.886   0.810  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.454   0.275  -0.341  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.810   0.559  -0.200  1.00  0.00           O  
HETATM   19  C16 UNL     1      -5.595  -0.594  -0.155  1.00  0.00           C  
HETATM   20  O4  UNL     1      -6.406  -0.670  -1.275  1.00  0.00           O  
HETATM   21  C17 UNL     1      -7.747  -0.501  -1.021  1.00  0.00           C  
HETATM   22  C18 UNL     1      -8.110   0.894  -0.662  1.00  0.00           C  
HETATM   23  O5  UNL     1      -7.271   1.812  -0.600  1.00  0.00           O  
HETATM   24  O6  UNL     1      -9.428   1.173  -0.387  1.00  0.00           O  
HETATM   25  C19 UNL     1      -8.297  -1.515  -0.045  1.00  0.00           C  
HETATM   26  O7  UNL     1      -8.835  -2.611  -0.707  1.00  0.00           O  
HETATM   27  C20 UNL     1      -7.262  -1.967   0.953  1.00  0.00           C  
HETATM   28  O8  UNL     1      -7.801  -2.400   2.144  1.00  0.00           O  
HETATM   29  C21 UNL     1      -6.310  -0.780   1.143  1.00  0.00           C  
HETATM   30  O9  UNL     1      -5.360  -1.110   2.120  1.00  0.00           O  
HETATM   31  C22 UNL     1      -2.896   0.859  -1.627  1.00  0.00           C  
HETATM   32  C23 UNL     1      -1.452   0.438  -1.691  1.00  0.00           C  
HETATM   33  C24 UNL     1      -0.622   1.055  -0.585  1.00  0.00           C  
HETATM   34  C25 UNL     1      -0.615   2.549  -0.803  1.00  0.00           C  
HETATM   35  C26 UNL     1       0.749   0.443  -0.678  1.00  0.00           C  
HETATM   36  C27 UNL     1       1.655   1.285  -1.513  1.00  0.00           C  
HETATM   37  C28 UNL     1       2.983   0.550  -1.751  1.00  0.00           C  
HETATM   38  C29 UNL     1       3.692   0.516  -0.417  1.00  0.00           C  
HETATM   39  C30 UNL     1       3.932   1.872   0.155  1.00  0.00           C  
HETATM   40  H1  UNL     1       7.130   1.063  -2.444  1.00  0.00           H  
HETATM   41  H2  UNL     1       5.633   1.905  -2.094  1.00  0.00           H  
HETATM   42  H3  UNL     1       5.633   0.171  -2.794  1.00  0.00           H  
HETATM   43  H4  UNL     1       6.536   1.072  -0.031  1.00  0.00           H  
HETATM   44  H5  UNL     1       6.971  -1.446  -1.743  1.00  0.00           H  
HETATM   45  H6  UNL     1       8.191  -0.235  -1.394  1.00  0.00           H  
HETATM   46  H7  UNL     1       8.672  -2.144  -0.183  1.00  0.00           H  
HETATM   47  H8  UNL     1       7.102  -2.201   0.680  1.00  0.00           H  
HETATM   48  H9  UNL     1       8.988  -0.813   3.321  1.00  0.00           H  
HETATM   49  H10 UNL     1       4.704  -1.231  -1.070  1.00  0.00           H  
HETATM   50  H11 UNL     1       5.700  -0.554   1.643  1.00  0.00           H  
HETATM   51  H12 UNL     1       4.891  -2.061   1.011  1.00  0.00           H  
HETATM   52  H13 UNL     1       3.780   0.480   2.239  1.00  0.00           H  
HETATM   53  H14 UNL     1       3.263  -1.262   2.331  1.00  0.00           H  
HETATM   54  H15 UNL     1       2.612  -1.282   0.018  1.00  0.00           H  
HETATM   55  H16 UNL     1       1.372   1.268   1.227  1.00  0.00           H  
HETATM   56  H17 UNL     1       0.969  -1.723   1.336  1.00  0.00           H  
HETATM   57  H18 UNL     1       0.915  -0.456   2.609  1.00  0.00           H  
HETATM   58  H19 UNL     1      -1.254  -1.405   0.670  1.00  0.00           H  
HETATM   59  H20 UNL     1      -1.357  -0.684   2.285  1.00  0.00           H  
HETATM   60  H21 UNL     1      -0.819   1.539   1.459  1.00  0.00           H  
HETATM   61  H22 UNL     1      -3.045   0.323   1.734  1.00  0.00           H  
HETATM   62  H23 UNL     1      -3.066   1.934   0.997  1.00  0.00           H  
HETATM   63  H24 UNL     1      -3.260  -0.810  -0.387  1.00  0.00           H  
HETATM   64  H25 UNL     1      -4.872  -1.459  -0.250  1.00  0.00           H  
HETATM   65  H26 UNL     1      -8.274  -0.707  -1.998  1.00  0.00           H  
HETATM   66  H27 UNL     1     -10.195   0.531  -0.538  1.00  0.00           H  
HETATM   67  H28 UNL     1      -9.117  -1.029   0.518  1.00  0.00           H  
HETATM   68  H29 UNL     1      -9.670  -2.398  -1.185  1.00  0.00           H  
HETATM   69  H30 UNL     1      -6.650  -2.776   0.469  1.00  0.00           H  
HETATM   70  H31 UNL     1      -7.760  -3.398   2.202  1.00  0.00           H  
HETATM   71  H32 UNL     1      -6.860   0.092   1.504  1.00  0.00           H  
HETATM   72  H33 UNL     1      -5.297  -0.413   2.812  1.00  0.00           H  
HETATM   73  H34 UNL     1      -3.033   1.949  -1.655  1.00  0.00           H  
HETATM   74  H35 UNL     1      -3.414   0.424  -2.495  1.00  0.00           H  
HETATM   75  H36 UNL     1      -0.997   0.645  -2.685  1.00  0.00           H  
HETATM   76  H37 UNL     1      -1.420  -0.665  -1.518  1.00  0.00           H  
HETATM   77  H38 UNL     1      -1.570   2.937  -0.354  1.00  0.00           H  
HETATM   78  H39 UNL     1       0.199   3.054  -0.266  1.00  0.00           H  
HETATM   79  H40 UNL     1      -0.659   2.796  -1.871  1.00  0.00           H  
HETATM   80  H41 UNL     1       0.739  -0.586  -1.091  1.00  0.00           H  
HETATM   81  H42 UNL     1       1.919   2.204  -0.975  1.00  0.00           H  
HETATM   82  H43 UNL     1       1.169   1.485  -2.507  1.00  0.00           H  
HETATM   83  H44 UNL     1       3.470   1.109  -2.538  1.00  0.00           H  
HETATM   84  H45 UNL     1       2.710  -0.479  -2.018  1.00  0.00           H  
HETATM   85  H46 UNL     1       3.135   2.199   0.887  1.00  0.00           H  
HETATM   86  H47 UNL     1       3.948   2.691  -0.595  1.00  0.00           H  
HETATM   87  H48 UNL     1       4.861   1.883   0.764  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    8   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6    6    7
CONECT    7   48
CONECT    8    9   38   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   38   54
CONECT   12   13   35   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   33   60
CONECT   16   17   61   62
CONECT   17   18   31   63
CONECT   18   19
CONECT   19   20   29   64
CONECT   20   21
CONECT   21   22   25   65
CONECT   22   23   23   24
CONECT   24   66
CONECT   25   26   27   67
CONECT   26   68
CONECT   27   28   29   69
CONECT   28   70
CONECT   29   30   71
CONECT   30   72
CONECT   31   32   73   74
CONECT   32   33   75   76
CONECT   33   34   35
CONECT   34   77   78   79
CONECT   35   36   80
CONECT   36   37   81   82
CONECT   37   38   83   84
CONECT   38   39
CONECT   39   85   86   87
END

HMDB0002513
     RDKit          3D
Lithocholate 3-O-glucuronide
 87 91  0  0  0  0  0  0  0  0999 V2000
    6.0722    0.9176   -2.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    0.2917   -0.6996 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2851   -0.7188   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957   -1.5156    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4255   -0.6481    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    0.5949    1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429   -1.2553    2.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -0.3691   -0.3716 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9060   -0.9455    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.4477    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -0.2829    0.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4221    0.3210    0.6953 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6330   -0.6907    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -0.5774    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    0.7705    0.7426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7195    0.8863    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    0.2748   -0.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8104    0.5595   -0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -0.5941   -0.1553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4057   -0.6698   -1.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7471   -0.5013   -1.0209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1102    0.8944   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2706    1.8117   -0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4283    1.1733   -0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2968   -1.5147   -0.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8345   -2.6110   -0.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2620   -1.9670    0.9532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8006   -2.4005    2.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3098   -0.7801    1.1425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3598   -1.1104    2.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959    0.8586   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    0.4383   -1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224    1.0545   -0.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6153    2.5487   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    0.4428   -0.6776 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6547    1.2854   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    0.5503   -1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.5164   -0.4168 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9319    1.8722    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302    1.0631   -2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    1.9055   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334    0.1713   -2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357    1.0725   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.4462   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910   -0.2347   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6723   -2.1442   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021   -2.2006    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -0.8127    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043   -1.2313   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -0.5542    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -2.0608    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    0.4796    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -1.2622    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -1.2823    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725    1.2676    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -1.7231    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.4558    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -1.4046    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -0.6835    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    1.5388    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    0.3229    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    1.9341    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -0.8102   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722   -1.4585   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2742   -0.7069   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1953    0.5306   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1173   -1.0287    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6698   -2.3976   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6499   -2.7765    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596   -3.3985    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8598    0.0919    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -0.4134    2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329    1.9489   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    0.4238   -2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.6452   -2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -0.6647   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    2.9367   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    3.0541   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    2.7965   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -0.5858   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    2.2042   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689    1.4852   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    1.1088   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -0.4792   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    2.1986    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    2.6913   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    1.8825    0.7643 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
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  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
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 17 31  1  0
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 37 38  1  0
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  1 40  1  0
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  1 42  1  0
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  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
  8 49  1  6
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 37 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lithocholic acid 3-O-glucuronide	Generator
Lithocholic acid 3-glucuronide	HMDB
Lithocholate 3-O-beta-D-glucuronide	HMDB
Lithocholic acid glucuronide	HMDB

Chemical Formula

C₃₀H₄₈O₉

Average Molecular Weight

552.6967

Monoisotopic Molecular Weight

552.329833134

IUPAC Name

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

Traditional Name

lithocholate 3-O-glucuronide

CAS Registry Number

75239-91-7

SMILES

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

InChI Identifier

InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1

InChI Key

GIQXKAXWRLHLDD-VOJQCDQYSA-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
Bile acid, alcohol, or derivatives
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Hydroxy acid
Oxane
Monosaccharide
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0002513)

Organ

Liver (HMDB: HMDB0002513)
Kidney (HMDB: HMDB0002513)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002513)

Cellular substructure

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0002513)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002513)

Source

Endogenous

Endogenous (HMDB: HMDB0002513)

Animal

Animal (HMDB: HMDB0002513)

Exogenous

Food

Food (HMDB: HMDB0002513)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0002513)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002513)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002513)

Lipid metabolism pathway (HMDB: HMDB0002513)

Cellular process

Cell signaling (HMDB: HMDB0002513)

Biochemical process

Lipid transport (HMDB: HMDB0002513)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002513)

Molecular messenger

Signaling molecule (HMDB: HMDB0002513)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002513)

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	0.019 g/L	ALOGPS
logP	2.72	ALOGPS
logP	3.57	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.96 m³·mol⁻¹	ChemAxon
Polarizability	61.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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]-	251.128	30932474
DeepCCS	[M+Na]+	225.064	30932474
AllCCS	[M+H]+	231.3	32859911
AllCCS	[M+H-H2O]+	230.2	32859911
AllCCS	[M+NH4]+	232.2	32859911
AllCCS	[M+Na]+	232.5	32859911
AllCCS	[M-H]-	215.9	32859911
AllCCS	[M+Na-2H]-	218.9	32859911
AllCCS	[M+HCOO]-	222.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lithocholate 3-O-glucuronide	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3923.7	Standard polar	33892256
Lithocholate 3-O-glucuronide	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4375.3	Standard non polar	33892256
Lithocholate 3-O-glucuronide	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4480.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lithocholate 3-O-glucuronide,1TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	4339.0	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,1TMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	4391.8	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,1TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	4398.0	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,1TMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4395.9	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,1TMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	4342.9	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	4282.3	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TMS,isomer #10	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4312.8	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	4310.1	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	4317.1	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4305.1	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4311.8	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TMS,isomer #6	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4354.8	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TMS,isomer #7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4359.4	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4317.3	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4355.4	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4275.5	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TMS,isomer #10	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4328.2	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4283.6	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4276.0	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4317.8	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TMS,isomer #5	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4319.4	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TMS,isomer #6	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4315.1	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TMS,isomer #7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4309.8	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4316.0	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4328.0	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,4TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4257.1	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,4TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4255.6	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,4TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4279.8	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,4TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4271.5	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,4TMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4263.8	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,1TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	4603.3	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,1TBDMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4592.1	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,1TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4609.8	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,1TBDMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4603.5	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,1TBDMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4591.8	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4752.1	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TBDMS,isomer #10	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4767.9	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4761.3	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TBDMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4779.4	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TBDMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4767.9	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TBDMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4754.7	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TBDMS,isomer #6	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4764.7	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TBDMS,isomer #7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4773.3	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TBDMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4767.4	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,2TBDMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4775.8	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4920.5	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TBDMS,isomer #10	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4953.9	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4926.0	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TBDMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4932.7	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TBDMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4935.5	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TBDMS,isomer #5	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4941.8	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TBDMS,isomer #6	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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]3CC[C@@]21C	4945.2	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TBDMS,isomer #7	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	4938.1	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TBDMS,isomer #8	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4948.1	Semi standard non polar	33892256
Lithocholate 3-O-glucuronide,3TBDMS,isomer #9	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[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[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4947.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-6205590000-38694c7925c18dd4ba1c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-001i-3406029000-7229a6fee33463889575	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS ("Lithocholate 3-O-glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lithocholate 3-O-glucuronide GC-MS (TMS_3_8) - 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 - Lithocholate 3-O-glucuronide 10V, Positive-QTOF	splash10-0pdr-0009060000-fa8d533035a152914053	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholate 3-O-glucuronide 20V, Positive-QTOF	splash10-056r-0009010000-74247478eda83981ec00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholate 3-O-glucuronide 40V, Positive-QTOF	splash10-016r-0219000000-be750b2c39743b6aa36b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholate 3-O-glucuronide 10V, Negative-QTOF	splash10-0zi0-1206190000-7574484741f16ee01e6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholate 3-O-glucuronide 20V, Negative-QTOF	splash10-056r-2209120000-c6eb5b3f627f13090a9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholate 3-O-glucuronide 40V, Negative-QTOF	splash10-0a6r-6109000000-d30e9d34ffefc8d871e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholate 3-O-glucuronide 10V, Negative-QTOF	splash10-0udi-0000090000-f7afaa19600b0cf8248c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholate 3-O-glucuronide 20V, Negative-QTOF	splash10-0ue9-3101290000-0da9a01a36fd677f1f7f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholate 3-O-glucuronide 40V, Negative-QTOF	splash10-0a4i-9103420000-b66fce6cf25d53f02e6f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholate 3-O-glucuronide 10V, Positive-QTOF	splash10-0udr-0000190000-b0bd8da6810e3293385c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholate 3-O-glucuronide 20V, Positive-QTOF	splash10-0a4r-2296230000-2b21fbe8cdc2bfaee104	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lithocholate 3-O-glucuronide 40V, Positive-QTOF	splash10-0ab9-2934200000-59a123ab0679c6c41b9d	2021-09-24	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
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023020

KNApSAcK ID

Not Available

Chemspider ID

112415

KEGG Compound ID

C03033

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6706

PubChem Compound

126511

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Singhal SS, Sharma R, Gupta S, Ahmad H, Zimniak P, Radominska A, Lester R, Awasthi YC: The anionic conjugates of bilirubin and bile acids stimulate ATP hydrolysis by S-(dinitrophenyl)glutathione ATPase of human erythrocyte. FEBS Lett. 1991 Apr 9;281(1-2):255-7. [PubMed:1826661 ]
(). Little JM, Zimniak P, Shattuck KE, Lester R, Radominska A. Metabolism of lithocholic acid in the rat: formation of lithocholic acid 3-O-glucuronide in vivo. J Lipid Res. 1990 Apr;31(4):615-22.. .

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 Lithocholate 3-O-glucuronide (HMDB0002513)

MOL for HMDB0002513 (Lithocholate 3-O-glucuronide)

3D MOL for HMDB0002513 (Lithocholate 3-O-glucuronide)

3D SDF for HMDB0002513 (Lithocholate 3-O-glucuronide)

3D-SDF for HMDB0002513 (Lithocholate 3-O-glucuronide)

PDB for HMDB0002513 (Lithocholate 3-O-glucuronide)

3D PDB for HMDB0002513 (Lithocholate 3-O-glucuronide)

SMILES for HMDB0002513 (Lithocholate 3-O-glucuronide)

INCHI for HMDB0002513 (Lithocholate 3-O-glucuronide)

Structure for HMDB0002513 (Lithocholate 3-O-glucuronide)

3D Structure for HMDB0002513 (Lithocholate 3-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes