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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-15 17:09:06 UTC

Update Date

2022-03-07 02:50:53 UTC

HMDB ID

HMDB0010330

Secondary Accession Numbers

HMDB10330

Metabolite Identification

Common Name

Cholesterol glucuronide

Description

Cholesterol glucuronide is a natural human metabolite of Cholesterol generated in the liver by UDP glucuonyltransferase. 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 02241200502D          

 44 48  0  0  1  0            999 V2000
   14.7214   -9.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0118   -8.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2893  -10.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8636   -9.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8699   -7.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5891   -6.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0181   -6.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1706   -6.8702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1706   -7.6952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4562   -8.1077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7417   -7.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9512   -6.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4562   -6.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9909   -8.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9512   -7.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7417   -6.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4327   -7.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4694   -8.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2075   -5.8346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1706   -6.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9843   -8.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2263   -7.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7286   -9.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9973   -7.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2127   -9.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4443   -8.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0148   -5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4374   -8.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6565   -5.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2710   -4.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0783   -4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0085   -8.9731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3346   -3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2925   -9.3827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5796   -8.9675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1419   -3.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7837   -3.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   -7.7328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5828   -8.1426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3020   -6.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4383   -7.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7508   -8.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1670   -8.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8445   -6.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
 32  1  1  1  0  0  0
  2 32  1  0  0  0  0
  2 38  1  0  0  0  0
 34  3  1  6  0  0  0
 35  4  1  1  0  0  0
 39  5  1  6  0  0  0
  6 40  1  0  0  0  0
  7 40  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  1  0  0  0
 15 17  1  0  0  0  0
 18 23  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  1  6  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 39  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 10 41  1  1  0  0  0
 11 42  1  6  0  0  0
  9 43  1  6  0  0  0
 12 44  1  6  0  0  0
M  END

HMDB0010330
     RDKit          3D
Cholesterol glucuronide
 94 98  0  0  0  0  0  0  0  0999 V2000
   10.1026    2.1466   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5538    0.8435    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631   -0.2820   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0994    0.6557   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373   -0.6260    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -0.8820    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    0.0576    0.3664 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1279    1.4336   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -0.6975    0.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8391   -1.8941    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -1.9038    1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -1.2949    0.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2597   -0.9246    0.9702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4793   -2.0866    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.7301    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.8154    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -0.6294    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362   -0.0843   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403    0.6984    0.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9417    0.1775   -0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4902    1.1547   -1.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8608    1.2050   -1.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3655    2.2940   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5288    3.0094    0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7032    2.5657   -0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5379   -0.1099   -0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4103   -0.9571   -2.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1053   -0.7652    0.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0648   -0.7341    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7990   -0.1786    0.7483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1364   -1.2123    1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    0.6986   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    0.0037   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.0151   -0.2249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4156    1.3833    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -0.7016   -0.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5692   -0.0331   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.5064   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -0.0548    0.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5136    0.9250    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6851    1.9906   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    2.5359    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3183    2.9117   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5906    0.7871    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3685    0.0893   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8259   -0.7529   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4327   -1.0872    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5655    1.5563    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    0.7332   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238   -0.7792    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892   -1.4404   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.9954   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -1.9236    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    0.1398    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    2.2220    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    1.6600   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    1.7772   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -1.0957   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -1.7814    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -2.8145    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.3317    2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -2.9781    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.9423   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -0.0584    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -3.0348    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -2.2542    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -2.2699    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    0.0853    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.5857    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507   -0.9509   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159   -0.7683   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1578    1.5049   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0555    3.4635   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6318    0.1068   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1058   -1.6798   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9382   -1.8530    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6271   -0.4297    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9173    0.6380    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7207   -0.9038    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108    0.8021   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751    1.7196   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -1.0407   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    0.5157   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    2.1674   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    1.5947    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    1.5678    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -1.7432   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.7379   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    0.7993   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    1.6156   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.4329   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    1.8473    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.2337    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    0.5891    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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  2  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  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39  9  1  0
 39 12  1  0
 36 13  1  0
 34 16  1  0
 30 20  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  1
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  6
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  6
 13 64  1  1
 14 65  1  0
 14 66  1  0
 15 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 20 71  1  6
 22 72  1  6
 25 73  1  0
 26 74  1  1
 27 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  1
 31 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  6
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
M  END


  Mrv0541 02241200502D          

 44 48  0  0  1  0            999 V2000
   14.7214   -9.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0118   -8.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2893  -10.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8636   -9.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8699   -7.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5891   -6.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0181   -6.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1706   -6.8702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1706   -7.6952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4562   -8.1077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7417   -7.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9512   -6.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4562   -6.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9909   -8.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9512   -7.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7417   -6.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4327   -7.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4694   -8.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2075   -5.8346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1706   -6.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9843   -8.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2263   -7.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7286   -9.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9973   -7.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2127   -9.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4443   -8.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0148   -5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4374   -8.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6565   -5.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2710   -4.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0783   -4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0085   -8.9731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3346   -3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2925   -9.3827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5796   -8.9675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1419   -3.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7837   -3.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   -7.7328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5828   -8.1426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3020   -6.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4383   -7.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7508   -8.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1670   -8.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8445   -6.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
 32  1  1  1  0  0  0
  2 32  1  0  0  0  0
  2 38  1  0  0  0  0
 34  3  1  6  0  0  0
 35  4  1  1  0  0  0
 39  5  1  6  0  0  0
  6 40  1  0  0  0  0
  7 40  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  1  0  0  0
 15 17  1  0  0  0  0
 18 23  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  1  6  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 39  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 10 41  1  1  0  0  0
 11 42  1  6  0  0  0
  9 43  1  6  0  0  0
 12 44  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0010330

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O7/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-32(20,4)25(22)14-16-33(23,24)5)39-31-28(36)26(34)27(35)29(40-31)30(37)38/h9,18-19,21-29,31,34-36H,6-8,10-17H2,1-5H3,(H,37,38)/t19-,21?,22+,23-,24+,25+,26+,27+,28-,29+,31-,32+,33-/m1/s1

> <INCHI_KEY>
IJLBJBCDNYOWPJ-BBPBCBHPSA-N

> <FORMULA>
C33H54O7

> <MOLECULAR_WEIGHT>
562.7777

> <EXACT_MASS>
562.386954082

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
66.25647219999505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
5.6623279229999985

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227603508582721

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.432307689263852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864993700354454

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
152.8972

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010330
     RDKit          3D
Cholesterol glucuronide
 94 98  0  0  0  0  0  0  0  0999 V2000
   10.1026    2.1466   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5538    0.8435    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631   -0.2820   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0994    0.6557   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373   -0.6260    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -0.8820    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    0.0576    0.3664 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1279    1.4336   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -0.6975    0.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8391   -1.8941    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -1.9038    1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -1.2949    0.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2597   -0.9246    0.9702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4793   -2.0866    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.7301    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.8154    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -0.6294    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362   -0.0843   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403    0.6984    0.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9417    0.1775   -0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4902    1.1547   -1.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8608    1.2050   -1.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3655    2.2940   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5288    3.0094    0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7032    2.5657   -0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5379   -0.1099   -0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4103   -0.9571   -2.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1053   -0.7652    0.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0648   -0.7341    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7990   -0.1786    0.7483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1364   -1.2123    1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    0.6986   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    0.0037   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.0151   -0.2249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4156    1.3833    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -0.7016   -0.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5692   -0.0331   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.5064   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -0.0548    0.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5136    0.9250    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6851    1.9906   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    2.5359    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3183    2.9117   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5906    0.7871    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3685    0.0893   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8259   -0.7529   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4327   -1.0872    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5655    1.5563    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    0.7332   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238   -0.7792    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892   -1.4404   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.9954   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -1.9236    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    0.1398    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    2.2220    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    1.6600   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    1.7772   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -1.0957   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -1.7814    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -2.8145    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.3317    2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -2.9781    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.9423   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -0.0584    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -3.0348    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -2.2542    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -2.2699    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    0.0853    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.5857    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507   -0.9509   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159   -0.7683   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1578    1.5049   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0555    3.4635   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6318    0.1068   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1058   -1.6798   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9382   -1.8530    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6271   -0.4297    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9173    0.6380    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7207   -0.9038    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108    0.8021   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751    1.7196   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -1.0407   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    0.5157   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    2.1674   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    1.5947    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    1.5678    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -1.7432   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.7379   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    0.7993   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    1.6156   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.4329   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    1.8473    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.2337    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    0.5891    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
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  9 10  1  0
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 20 71  1  6
 22 72  1  6
 25 73  1  0
 26 74  1  1
 27 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  1
 31 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  6
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      27.480 -17.525   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      26.155 -15.210   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      24.807 -19.054   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      22.145 -17.504   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      22.157 -14.424   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      23.500 -12.120   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      26.167 -12.130   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      35.785 -12.824   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.785 -14.364   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.452 -15.134   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.118 -14.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.242 -12.355   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.452 -12.054   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.716 -15.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.242 -14.833   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.118 -12.824   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.141 -13.594   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.476 -16.738   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.721 -10.891   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.785 -11.284   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.704 -16.749   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.289 -14.276   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.093 -17.551   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.728 -13.605   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.264 -17.595   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.829 -15.089   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.228 -10.574   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.816 -16.760   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.692  -9.745   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      39.706  -9.110   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.213  -8.792   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.149 -16.750   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.691  -7.329   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.813 -17.514   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.482 -16.739   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      43.198  -7.011   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.663  -6.182   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.825 -14.435   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.488 -15.200   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.830 -12.895   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      34.418 -13.552   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      33.135 -15.477   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      35.778 -15.810   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      38.910 -11.883   0.000  0.00  0.00           H+0
CONECT    1   28   32                                                       
CONECT    2   32   38                                                       
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   40                                                            
CONECT    8    9   12   13   20                                             
CONECT    9    8   10   15   43                                             
CONECT   10    9   11   18   41                                             
CONECT   11   10   14   16   42                                             
CONECT   12    8   17   19   44                                             
CONECT   13    8   16                                                       
CONECT   14   11   21   22   24                                             
CONECT   15    9   17                                                       
CONECT   16   11   13                                                       
CONECT   17   12   15                                                       
CONECT   18   10   23                                                       
CONECT   19   12   27   29                                                  
CONECT   20    8                                                            
CONECT   21   14   23   25                                                  
CONECT   22   14   26                                                       
CONECT   23   18   21                                                       
CONECT   24   14                                                            
CONECT   25   21   28                                                       
CONECT   26   22   28                                                       
CONECT   27   19   30                                                       
CONECT   28    1   25   26                                                  
CONECT   29   19                                                            
CONECT   30   27   31                                                       
CONECT   31   30   33                                                       
CONECT   32    1    2   34                                                  
CONECT   33   31   36   37                                                  
CONECT   34    3   32   35                                                  
CONECT   35    4   34   39                                                  
CONECT   36   33                                                            
CONECT   37   33                                                            
CONECT   38    2   39   40                                                  
CONECT   39    5   35   38                                                  
CONECT   40    6    7   38                                                  
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43    9                                                            
CONECT   44   12                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0010330
HETATM    1  C1  UNL     1      10.103   2.147  -0.134  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.554   0.843   0.392  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.363  -0.282  -0.216  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.099   0.656  -0.053  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.537  -0.626   0.456  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.173  -0.882   0.018  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.062   0.058   0.366  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.128   1.434  -0.128  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.796  -0.698   0.160  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.839  -1.894   1.114  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.446  -1.904   1.773  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.649  -1.295   0.701  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.260  -0.925   0.970  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.479  -2.087   1.596  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.930  -1.730   1.568  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.465  -0.815   0.763  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.955  -0.629   0.918  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.636  -0.084  -0.274  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.740   0.698   0.062  1.00  0.00           O  
HETATM   20  C19 UNL     1      -6.942   0.177  -0.427  1.00  0.00           C  
HETATM   21  O2  UNL     1      -7.490   1.155  -1.242  1.00  0.00           O  
HETATM   22  C20 UNL     1      -8.861   1.205  -1.251  1.00  0.00           C  
HETATM   23  C21 UNL     1      -9.366   2.294  -0.380  1.00  0.00           C  
HETATM   24  O3  UNL     1      -8.529   3.009   0.227  1.00  0.00           O  
HETATM   25  O4  UNL     1     -10.703   2.566  -0.200  1.00  0.00           O  
HETATM   26  C22 UNL     1      -9.538  -0.110  -0.995  1.00  0.00           C  
HETATM   27  O5  UNL     1      -9.410  -0.957  -2.093  1.00  0.00           O  
HETATM   28  C23 UNL     1      -9.105  -0.765   0.274  1.00  0.00           C  
HETATM   29  O6  UNL     1     -10.065  -0.734   1.279  1.00  0.00           O  
HETATM   30  C24 UNL     1      -7.799  -0.179   0.748  1.00  0.00           C  
HETATM   31  O7  UNL     1      -7.136  -1.212   1.441  1.00  0.00           O  
HETATM   32  C25 UNL     1      -3.781   0.699  -1.219  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.486   0.004  -1.511  1.00  0.00           C  
HETATM   34  C27 UNL     1      -1.689  -0.015  -0.225  1.00  0.00           C  
HETATM   35  C28 UNL     1      -1.416   1.383   0.283  1.00  0.00           C  
HETATM   36  C29 UNL     1      -0.354  -0.702  -0.413  1.00  0.00           C  
HETATM   37  C30 UNL     1       0.569  -0.033  -1.358  1.00  0.00           C  
HETATM   38  C31 UNL     1       1.839   0.506  -0.888  1.00  0.00           C  
HETATM   39  C32 UNL     1       2.493  -0.055   0.335  1.00  0.00           C  
HETATM   40  C33 UNL     1       2.514   0.925   1.464  1.00  0.00           C  
HETATM   41  H1  UNL     1      10.685   1.991  -1.083  1.00  0.00           H  
HETATM   42  H2  UNL     1      10.842   2.536   0.605  1.00  0.00           H  
HETATM   43  H3  UNL     1       9.318   2.912  -0.269  1.00  0.00           H  
HETATM   44  H4  UNL     1       9.591   0.787   1.485  1.00  0.00           H  
HETATM   45  H5  UNL     1      11.368   0.089  -0.493  1.00  0.00           H  
HETATM   46  H6  UNL     1       9.826  -0.753  -1.062  1.00  0.00           H  
HETATM   47  H7  UNL     1      10.433  -1.087   0.567  1.00  0.00           H  
HETATM   48  H8  UNL     1       7.565   1.556   0.374  1.00  0.00           H  
HETATM   49  H9  UNL     1       7.995   0.733  -1.145  1.00  0.00           H  
HETATM   50  H10 UNL     1       7.724  -0.779   1.546  1.00  0.00           H  
HETATM   51  H11 UNL     1       8.189  -1.440  -0.007  1.00  0.00           H  
HETATM   52  H12 UNL     1       6.124  -0.995  -1.126  1.00  0.00           H  
HETATM   53  H13 UNL     1       5.837  -1.924   0.339  1.00  0.00           H  
HETATM   54  H14 UNL     1       5.159   0.140   1.514  1.00  0.00           H  
HETATM   55  H15 UNL     1       5.377   2.222   0.637  1.00  0.00           H  
HETATM   56  H16 UNL     1       5.722   1.660  -1.008  1.00  0.00           H  
HETATM   57  H17 UNL     1       4.075   1.777  -0.434  1.00  0.00           H  
HETATM   58  H18 UNL     1       3.840  -1.096  -0.900  1.00  0.00           H  
HETATM   59  H19 UNL     1       4.613  -1.781   1.901  1.00  0.00           H  
HETATM   60  H20 UNL     1       4.024  -2.815   0.547  1.00  0.00           H  
HETATM   61  H21 UNL     1       2.510  -1.332   2.709  1.00  0.00           H  
HETATM   62  H22 UNL     1       2.235  -2.978   1.964  1.00  0.00           H  
HETATM   63  H23 UNL     1       1.704  -1.942  -0.199  1.00  0.00           H  
HETATM   64  H24 UNL     1       0.104  -0.058   1.637  1.00  0.00           H  
HETATM   65  H25 UNL     1      -0.278  -3.035   1.021  1.00  0.00           H  
HETATM   66  H26 UNL     1      -0.146  -2.254   2.640  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.593  -2.270   2.268  1.00  0.00           H  
HETATM   68  H28 UNL     1      -4.100   0.085   1.772  1.00  0.00           H  
HETATM   69  H29 UNL     1      -4.426  -1.586   1.261  1.00  0.00           H  
HETATM   70  H30 UNL     1      -5.051  -0.951  -0.870  1.00  0.00           H  
HETATM   71  H31 UNL     1      -6.716  -0.768  -0.984  1.00  0.00           H  
HETATM   72  H32 UNL     1      -9.158   1.505  -2.299  1.00  0.00           H  
HETATM   73  H33 UNL     1     -11.055   3.463  -0.526  1.00  0.00           H  
HETATM   74  H34 UNL     1     -10.632   0.107  -0.899  1.00  0.00           H  
HETATM   75  H35 UNL     1     -10.106  -1.680  -1.976  1.00  0.00           H  
HETATM   76  H36 UNL     1      -8.938  -1.853   0.047  1.00  0.00           H  
HETATM   77  H37 UNL     1      -9.627  -0.430   2.122  1.00  0.00           H  
HETATM   78  H38 UNL     1      -7.917   0.638   1.473  1.00  0.00           H  
HETATM   79  H39 UNL     1      -6.721  -0.904   2.268  1.00  0.00           H  
HETATM   80  H40 UNL     1      -4.311   0.802  -2.209  1.00  0.00           H  
HETATM   81  H41 UNL     1      -3.675   1.720  -0.831  1.00  0.00           H  
HETATM   82  H42 UNL     1      -2.712  -1.041  -1.772  1.00  0.00           H  
HETATM   83  H43 UNL     1      -1.990   0.516  -2.333  1.00  0.00           H  
HETATM   84  H44 UNL     1      -1.720   2.167  -0.452  1.00  0.00           H  
HETATM   85  H45 UNL     1      -1.980   1.595   1.227  1.00  0.00           H  
HETATM   86  H46 UNL     1      -0.343   1.568   0.494  1.00  0.00           H  
HETATM   87  H47 UNL     1      -0.621  -1.743  -0.768  1.00  0.00           H  
HETATM   88  H48 UNL     1       0.737  -0.738  -2.227  1.00  0.00           H  
HETATM   89  H49 UNL     1      -0.030   0.799  -1.842  1.00  0.00           H  
HETATM   90  H50 UNL     1       1.729   1.616  -0.705  1.00  0.00           H  
HETATM   91  H51 UNL     1       2.586   0.433  -1.716  1.00  0.00           H  
HETATM   92  H52 UNL     1       1.961   1.847   1.113  1.00  0.00           H  
HETATM   93  H53 UNL     1       3.491   1.234   1.824  1.00  0.00           H  
HETATM   94  H54 UNL     1       1.934   0.589   2.349  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4   44
CONECT    3   45   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8    9   54
CONECT    8   55   56   57
CONECT    9   10   39   58
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   39   63
CONECT   13   14   36   64
CONECT   14   15   65   66
CONECT   15   16   16   67
CONECT   16   17   34
CONECT   17   18   68   69
CONECT   18   19   32   70
CONECT   19   20
CONECT   20   21   30   71
CONECT   21   22
CONECT   22   23   26   72
CONECT   23   24   24   25
CONECT   25   73
CONECT   26   27   28   74
CONECT   27   75
CONECT   28   29   30   76
CONECT   29   77
CONECT   30   31   78
CONECT   31   79
CONECT   32   33   80   81
CONECT   33   34   82   83
CONECT   34   35   36
CONECT   35   84   85   86
CONECT   36   37   87
CONECT   37   38   88   89
CONECT   38   39   90   91
CONECT   39   40
CONECT   40   92   93   94
END

HMDB0010330
     RDKit          3D
Cholesterol glucuronide
 94 98  0  0  0  0  0  0  0  0999 V2000
   10.1026    2.1466   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5538    0.8435    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631   -0.2820   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0994    0.6557   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373   -0.6260    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -0.8820    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    0.0576    0.3664 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1279    1.4336   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -0.6975    0.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8391   -1.8941    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -1.9038    1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -1.2949    0.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2597   -0.9246    0.9702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4793   -2.0866    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.7301    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.8154    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -0.6294    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362   -0.0843   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403    0.6984    0.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9417    0.1775   -0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4902    1.1547   -1.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8608    1.2050   -1.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3655    2.2940   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5288    3.0094    0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7032    2.5657   -0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5379   -0.1099   -0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4103   -0.9571   -2.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1053   -0.7652    0.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0648   -0.7341    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7990   -0.1786    0.7483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1364   -1.2123    1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    0.6986   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    0.0037   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.0151   -0.2249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4156    1.3833    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -0.7016   -0.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5692   -0.0331   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.5064   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -0.0548    0.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5136    0.9250    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6851    1.9906   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    2.5359    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3183    2.9117   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5906    0.7871    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3685    0.0893   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8259   -0.7529   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4327   -1.0872    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5655    1.5563    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    0.7332   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238   -0.7792    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892   -1.4404   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.9954   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -1.9236    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    0.1398    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    2.2220    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    1.6600   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    1.7772   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -1.0957   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -1.7814    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -2.8145    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.3317    2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -2.9781    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.9423   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -0.0584    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -3.0348    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -2.2542    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -2.2699    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    0.0853    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.5857    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507   -0.9509   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7159   -0.7683   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1578    1.5049   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0555    3.4635   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6318    0.1068   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1058   -1.6798   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9382   -1.8530    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6271   -0.4297    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9173    0.6380    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7207   -0.9038    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108    0.8021   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751    1.7196   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -1.0407   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    0.5157   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    2.1674   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    1.5947    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    1.5678    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -1.7432   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.7379   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    0.7993   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    1.6156   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.4329   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    1.8473    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.2337    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    0.5891    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 40 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholest-5-en-3beta-yl beta-D-glucopyranosiduronic acid	HMDB
Cholest-5-en-3beta-yl beta-delta-glucopyranosiduronic acid	HMDB
Cholesterol glucopyranosiduronate	HMDB
Cholesterol glucosiduronate	HMDB
Cholesteryl beta-D-glucosiduronic acid	HMDB
Cholesteryl beta-D-glucuronide	HMDB
Cholesteryl beta-delta-glucosiduronic acid	HMDB
Cholesteryl-glucopyranosiduronic acid	HMDB
Cholesterylglucopyranosiduronic acid	HMDB
3-O-beta-D-Glucopyranuronosyl cholesterol	HMDB
(2S,3S,4S,5R,6R)-6-{[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
Cholesterol glucuronide	MeSH

Chemical Formula

C₃₃H₅₄O₇

Average Molecular Weight

562.7777

Monoisotopic Molecular Weight

562.386954082

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

17435-78-8

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C33H54O7/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-32(20,4)25(22)14-16-33(23,24)5)39-31-28(36)26(34)27(35)29(40-31)30(37)38/h9,18-19,21-29,31,34-36H,6-8,10-17H2,1-5H3,(H,37,38)/t19-,21?,22+,23-,24+,25+,26+,27+,28-,29+,31-,32+,33-/m1/s1

InChI Key

IJLBJBCDNYOWPJ-BBPBCBHPSA-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

Diterpene glycoside
Steroid-glucuronide-skeleton
Cholesterol
Cholestane-skeleton
Diterpenoid
Delta-5-steroid
Terpene glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Hydroxy acid
Monosaccharide
Oxane
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0010330)
Cell membrane (HMDB: HMDB0010330)

Biofluid or Excreta

Non-excretory biofluid

Blood (HMDB: HMDB0010330)

Excreta

Urine (HMDB: HMDB0010330)

Tissue substructure

Hepatic tissue (HMDB: HMDB0010330)

Organ

Liver (HMDB: HMDB0010330)
Kidney (HMDB: HMDB0010330)

Cellular substructure

Extracellular (HMDB: HMDB0010330)
Membrane (HMDB: HMDB0010330)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010330)

Source

Endogenous

Endogenous (HMDB: HMDB0010330)

Animal

Animal (HMDB: HMDB0010330)

Exogenous

Food

Food (HMDB: HMDB0010330)

Animal origin

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Poultry

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

Lagomorph

Bovine

Swine

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

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0010330)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0010330)

Cellular process

Cell signaling (HMDB: HMDB0010330)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0010330)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0010330)

Molecular messenger

Signaling molecule (HMDB: HMDB0010330)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010330)

Emulsifier (HMDB: HMDB0010330)

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	0.0048 g/L	ALOGPS
logP	5.46	ALOGPS
logP	5.66	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	152.9 m³·mol⁻¹	ChemAxon
Polarizability	66.26 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]-	255.842	30932474
DeepCCS	[M+Na]+	229.861	30932474
AllCCS	[M+H]+	237.0	32859911
AllCCS	[M+H-H2O]+	235.9	32859911
AllCCS	[M+NH4]+	237.9	32859911
AllCCS	[M+Na]+	238.1	32859911
AllCCS	[M-H]-	217.6	32859911
AllCCS	[M+Na-2H]-	221.3	32859911
AllCCS	[M+HCOO]-	225.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholesterol glucuronide	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCCC(C)C	3374.6	Standard polar	33892256
Cholesterol glucuronide	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCCC(C)C	4264.0	Standard non polar	33892256
Cholesterol glucuronide	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCCC(C)C	4431.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cholesterol glucuronide,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4339.8	Semi standard non polar	33892256
Cholesterol glucuronide,1TMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4360.8	Semi standard non polar	33892256
Cholesterol glucuronide,1TMS,isomer #3	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4350.9	Semi standard non polar	33892256
Cholesterol glucuronide,1TMS,isomer #4	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4291.6	Semi standard non polar	33892256
Cholesterol glucuronide,2TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4274.7	Semi standard non polar	33892256
Cholesterol glucuronide,2TMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4345.3	Semi standard non polar	33892256
Cholesterol glucuronide,2TMS,isomer #3	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4354.2	Semi standard non polar	33892256
Cholesterol glucuronide,2TMS,isomer #4	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4292.3	Semi standard non polar	33892256
Cholesterol glucuronide,2TMS,isomer #5	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4347.3	Semi standard non polar	33892256
Cholesterol glucuronide,2TMS,isomer #6	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4281.6	Semi standard non polar	33892256
Cholesterol glucuronide,3TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4286.3	Semi standard non polar	33892256
Cholesterol glucuronide,3TMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4287.5	Semi standard non polar	33892256
Cholesterol glucuronide,3TMS,isomer #3	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4331.4	Semi standard non polar	33892256
Cholesterol glucuronide,3TMS,isomer #4	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4307.1	Semi standard non polar	33892256
Cholesterol glucuronide,4TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4246.5	Semi standard non polar	33892256
Cholesterol glucuronide,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4552.8	Semi standard non polar	33892256
Cholesterol glucuronide,1TBDMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4585.8	Semi standard non polar	33892256
Cholesterol glucuronide,1TBDMS,isomer #3	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4567.4	Semi standard non polar	33892256
Cholesterol glucuronide,1TBDMS,isomer #4	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4536.0	Semi standard non polar	33892256
Cholesterol glucuronide,2TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4711.9	Semi standard non polar	33892256
Cholesterol glucuronide,2TBDMS,isomer #2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4748.3	Semi standard non polar	33892256
Cholesterol glucuronide,2TBDMS,isomer #3	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4763.2	Semi standard non polar	33892256
Cholesterol glucuronide,2TBDMS,isomer #4	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4741.4	Semi standard non polar	33892256
Cholesterol glucuronide,2TBDMS,isomer #5	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4758.1	Semi standard non polar	33892256
Cholesterol glucuronide,2TBDMS,isomer #6	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(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	4732.1	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 - Cholesterol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0035-7307490000-bf58af3b5090641f2b4a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (1 TMS) - 70eV, Positive	splash10-06di-8416119000-64a938d78592fb23c354	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS ("Cholesterol glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol glucuronide GC-MS (TBDMS_2_4) - 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 - Cholesterol glucuronide 10V, Positive-QTOF	splash10-029j-0009060000-f163d11ac52f85bebc1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol glucuronide 20V, Positive-QTOF	splash10-00kr-1109000000-9b6793f4abea11fa40b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol glucuronide 40V, Positive-QTOF	splash10-0a4i-2309000000-f616dc38fcc5c5d34e0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol glucuronide 10V, Negative-QTOF	splash10-03y0-1207190000-d749b17183b79d147d5e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol glucuronide 20V, Negative-QTOF	splash10-000i-1209020000-446843a5efb09fef2b03	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol glucuronide 40V, Negative-QTOF	splash10-00kr-4109000000-0782320c2feb2515746e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol glucuronide 10V, Positive-QTOF	splash10-03di-0000090000-c381135fb7279c597e43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol glucuronide 20V, Positive-QTOF	splash10-0aos-5297020000-157fc21c3b4fd59bd4be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol glucuronide 40V, Positive-QTOF	splash10-0a4l-9721200000-08dbeda3826e05d92e8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol glucuronide 10V, Negative-QTOF	splash10-03di-0000090000-c1f737b4e91df5056283	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol glucuronide 20V, Negative-QTOF	splash10-03di-2202190000-d476e69fac751e5e871c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol glucuronide 40V, Negative-QTOF	splash10-0a4r-9204630000-fb068e954db2e5a173b8	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB027482

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C03033

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480449

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

Not Available

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 Cholesterol glucuronide (HMDB0010330)

MOL for HMDB0010330 (Cholesterol glucuronide)

3D MOL for HMDB0010330 (Cholesterol glucuronide)

3D SDF for HMDB0010330 (Cholesterol glucuronide)

3D-SDF for HMDB0010330 (Cholesterol glucuronide)

PDB for HMDB0010330 (Cholesterol glucuronide)

3D PDB for HMDB0010330 (Cholesterol glucuronide)

SMILES for HMDB0010330 (Cholesterol glucuronide)

INCHI for HMDB0010330 (Cholesterol glucuronide)

Structure for HMDB0010330 (Cholesterol glucuronide)

3D Structure for HMDB0010330 (Cholesterol glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes