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

enzymes (18) Show 18 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-16 08:27:00 UTC

Update Date

2022-03-07 02:50:53 UTC

HMDB ID

HMDB0010355

Secondary Accession Numbers

HMDB10355

Metabolite Identification

Common Name

Cholestane-3,7,12,25-tetrol-3-glucuronide

Description

Cholestane-3,7,12,25-tetrol-3-glucuronide is a natural human metabolite of Cholestane-3,7,12,25-tetrol 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 02241200512D          

 44 48  0  0  1  0            999 V2000
   18.4702   -5.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2026   -9.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7354   -9.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0257   -8.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3032  -10.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8775   -9.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8838   -7.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6031   -6.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0320   -6.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1846   -6.7743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1846   -7.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4702   -8.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7557   -7.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0049   -8.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9652   -6.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4702   -6.3618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9983   -8.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7557   -6.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9652   -7.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4834   -8.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4467   -7.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7425   -9.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2403   -7.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1846   -5.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2216   -5.7387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2266   -9.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0113   -7.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583   -7.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4514   -8.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0288   -5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6705   -5.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2851   -4.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0225   -8.8772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0923   -4.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3065   -9.2870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3487   -3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5936   -8.8717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3128   -7.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5967   -8.0467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3160   -6.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6580   -6.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1559   -3.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7977   -3.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5414   -4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
  2 20  1  0  0  0  0
  3 29  1  0  0  0  0
 33  3  1  1  0  0  0
  4 33  1  0  0  0  0
  4 38  1  0  0  0  0
 35  5  1  6  0  0  0
 37  6  1  6  0  0  0
 39  7  1  6  0  0  0
  8 40  1  0  0  0  0
  9 40  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  1  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  1  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 41  1  6  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 26  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 28  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  6  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 42 36  1  0  0  0  0
 43 36  1  0  0  0  0
 44 36  1  0  0  0  0
M  END

HMDB0010355
     RDKit          3D
Cholestane-3,7,12,25-tetrol-3-glucuronide
 99103  0  0  0  0  0  0  0  0999 V2000
   -5.4537    1.1308   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    0.3870   -0.3265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6411    0.8927    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1205    0.5867    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883   -0.8877    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9043   -1.0451    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2136   -2.5252    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4317   -0.3430   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5194   -0.5872    1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051    0.7211   -0.3444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0891    2.1982   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    2.2197    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.9717    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    1.1284    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    2.3259    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    3.4717   -0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    2.3167   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.9849   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    0.9727    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -0.2381   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390   -0.3054   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501   -0.4244   -1.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5074   -1.5439   -1.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -1.6671   -0.5466 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0296   -2.6651    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740   -3.3019    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341   -2.8785    1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7536   -0.3554    0.0789 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0342   -0.4761    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901    0.6519   -1.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8979    0.2236   -1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5680    0.8073   -1.7809 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8156    0.9323   -3.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -1.4480    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -1.4244    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.1475    0.4115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9424    0.0498    1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -0.1359   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -1.2891    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -1.1218   -0.2464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4476   -2.3130   -0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -0.0371    0.5239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0579   -0.6816    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    2.1408   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2861    0.5594   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    1.2313   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847   -0.6733   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548    0.5074    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    1.9993    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5303    1.1533   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6571    0.9603    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9471   -1.3669   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1070   -1.3630    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6786   -3.1262    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9923   -2.8273   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3121   -2.6679    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0396    0.5665   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6467    0.0285   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0710   -1.0344   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1698   -1.1647    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    0.4796   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130    2.5999   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334    2.7573   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    2.0516    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    3.1408    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    0.7368    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    1.3600   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139    2.5216    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    3.3725   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    2.8042    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    2.9520   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    0.7919   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    0.8071    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0589   -0.0087    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445   -0.2336    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1540    1.6197   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201    0.2283   -2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1416    0.4441   -3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623   -2.3947   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -1.4422    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -2.2625    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -1.7579   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.1892    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7653   -0.5630    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.3712   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -2.2676    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -1.2256    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8912   -2.4204   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -1.3291    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    0.0137    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -1.4146    2.1250 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  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  1
 42 10  1  0
 42 13  1  0
 38 14  1  0
 36 18  1  0
 32 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  6
  3 48  1  0
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  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  6
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 12 64  1  0
 12 65  1  0
 13 66  1  0
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 17 70  1  0
 17 71  1  0
 18 72  1  0
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 27 78  1  0
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 29 80  1  0
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 33 84  1  0
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 35 87  1  0
 35 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  6
 41 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
M  END


  Mrv0541 02241200512D          

 44 48  0  0  1  0            999 V2000
   18.4702   -5.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2026   -9.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7354   -9.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0257   -8.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3032  -10.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8775   -9.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8838   -7.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6031   -6.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0320   -6.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1846   -6.7743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1846   -7.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4702   -8.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7557   -7.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0049   -8.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9652   -6.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4702   -6.3618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9983   -8.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7557   -6.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9652   -7.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4834   -8.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4467   -7.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7425   -9.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2403   -7.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1846   -5.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2216   -5.7387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2266   -9.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0113   -7.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583   -7.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4514   -8.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0288   -5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6705   -5.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2851   -4.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0225   -8.8772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0923   -4.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3065   -9.2870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3487   -3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5936   -8.8717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3128   -7.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5967   -8.0467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3160   -6.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6580   -6.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1559   -3.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7977   -3.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5414   -4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
  2 20  1  0  0  0  0
  3 29  1  0  0  0  0
 33  3  1  1  0  0  0
  4 33  1  0  0  0  0
  4 38  1  0  0  0  0
 35  5  1  6  0  0  0
 37  6  1  6  0  0  0
 39  7  1  6  0  0  0
  8 40  1  0  0  0  0
  9 40  2  0  0  0  0
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 10 15  1  0  0  0  0
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 10 24  1  1  0  0  0
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 17 22  1  0  0  0  0
 17 26  1  0  0  0  0
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 20 22  1  0  0  0  0
 23 28  1  0  0  0  0
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 25 31  1  6  0  0  0
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 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
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 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  1  0  0  0  0
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 38 40  1  1  0  0  0
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 43 36  1  0  0  0  0
 44 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010355

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CCC2C3C(O)CC4CC(CC[C@]4(C)C3C[C@@H](O)[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)O

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O10/c1-16(7-6-11-31(2,3)41)19-8-9-20-24-21(15-23(35)33(19,20)5)32(4)12-10-18(13-17(32)14-22(24)34)42-30-27(38)25(36)26(37)28(43-30)29(39)40/h16-28,30,34-38,41H,6-15H2,1-5H3,(H,39,40)/t16-,17?,18?,19-,20?,21?,22?,23-,24?,25-,26+,27-,28+,30-,32+,33-/m1/s1

> <INCHI_KEY>
FHOADKVSESICIH-YQDZQFSMSA-N

> <FORMULA>
C33H56O10

> <MOLECULAR_WEIGHT>
612.7917

> <EXACT_MASS>
612.387348012

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
69.44096351373699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(2S,14R,15R,16R)-9,16-dihydroxy-14-[(2R)-6-hydroxy-6-methylheptan-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>
2.03

> <JCHEM_LOGP>
2.057216855333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227618832050986

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.467348453937595

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15223316019736488

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
156.9913

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(2S,14R,15R,16R)-9,16-dihydroxy-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010355
     RDKit          3D
Cholestane-3,7,12,25-tetrol-3-glucuronide
 99103  0  0  0  0  0  0  0  0999 V2000
   -5.4537    1.1308   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    0.3870   -0.3265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6411    0.8927    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1205    0.5867    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883   -0.8877    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9043   -1.0451    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2136   -2.5252    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4317   -0.3430   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5194   -0.5872    1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051    0.7211   -0.3444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0891    2.1982   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    2.2197    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.9717    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    1.1284    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    2.3259    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    3.4717   -0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    2.3167   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.9849   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    0.9727    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -0.2381   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390   -0.3054   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501   -0.4244   -1.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5074   -1.5439   -1.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -1.6671   -0.5466 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0296   -2.6651    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740   -3.3019    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341   -2.8785    1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7536   -0.3554    0.0789 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0342   -0.4761    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901    0.6519   -1.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8979    0.2236   -1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5680    0.8073   -1.7809 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8156    0.9323   -3.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -1.4480    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -1.4244    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.1475    0.4115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9424    0.0498    1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -0.1359   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -1.2891    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -1.1218   -0.2464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4476   -2.3130   -0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -0.0371    0.5239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0579   -0.6816    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    2.1408   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2861    0.5594   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    1.2313   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847   -0.6733   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548    0.5074    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    1.9993    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5303    1.1533   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6571    0.9603    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9471   -1.3669   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1070   -1.3630    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6786   -3.1262    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9923   -2.8273   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3121   -2.6679    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0396    0.5665   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6467    0.0285   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0710   -1.0344   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1698   -1.1647    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    0.4796   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130    2.5999   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334    2.7573   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    2.0516    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    3.1408    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    0.7368    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    1.3600   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139    2.5216    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    3.3725   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    2.8042    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    2.9520   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    0.7919   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    0.8071    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386    1.9122   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -0.2806   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616   -0.4574   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -2.0469   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112   -2.1053    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589   -0.0087    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445   -0.2336    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1540    1.6197   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201    0.2283   -2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960    1.7320   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416    0.4441   -3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623   -2.3947   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -1.4422    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -2.2625    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -1.7579   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.1892    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    1.1095    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -0.5630    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.3712   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -2.2676    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -1.2256    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -0.7178   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -2.4204   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -1.3291    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    0.0137    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -1.4146    2.1250 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  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  1
 42 10  1  0
 42 13  1  0
 38 14  1  0
 36 18  1  0
 32 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  6
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  6
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 14 67  1  0
 15 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 22 76  1  6
 24 77  1  6
 27 78  1  0
 28 79  1  1
 29 80  1  0
 30 81  1  1
 31 82  1  0
 32 83  1  1
 33 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  6
 41 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  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      34.478 -10.335   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.845 -17.314   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      27.506 -17.346   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      26.181 -15.031   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.833 -18.876   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      22.171 -17.325   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      22.183 -14.245   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.526 -11.941   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      26.193 -11.951   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      35.811 -12.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.811 -14.185   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.478 -14.955   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.144 -14.185   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.742 -14.966   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.268 -12.176   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.478 -11.875   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.730 -16.570   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.144 -12.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.268 -14.655   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.502 -16.559   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.167 -13.415   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.119 -17.372   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.315 -14.097   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.811 -11.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.747 -10.712   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.290 -17.417   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.754 -13.426   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.855 -14.910   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.843 -16.581   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      39.254 -10.395   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.718  -9.566   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.732  -8.931   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.175 -16.571   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      41.239  -8.613   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.839 -17.336   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.718  -7.150   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.508 -16.561   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.851 -14.256   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.514 -15.021   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.857 -12.716   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      38.562 -11.973   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0      43.224  -6.832   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      40.689  -6.003   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.211  -7.467   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   20                                                            
CONECT    3   29   33                                                       
CONECT    4   33   38                                                       
CONECT    5   35                                                            
CONECT    6   37                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   40                                                            
CONECT   10   11   15   16   24                                             
CONECT   11   10   12   19                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   17   23   27                                             
CONECT   15   10   21   25   41                                             
CONECT   16    1   10   18                                                  
CONECT   17   14   22   26                                                  
CONECT   18   13   16                                                       
CONECT   19   11   21                                                       
CONECT   20    2   12   22                                                  
CONECT   21   15   19                                                       
CONECT   22   17   20                                                       
CONECT   23   14   28                                                       
CONECT   24   10                                                            
CONECT   25   15   30   31                                                  
CONECT   26   17   29                                                       
CONECT   27   14                                                            
CONECT   28   23   29                                                       
CONECT   29    3   26   28                                                  
CONECT   30   25   32                                                       
CONECT   31   25                                                            
CONECT   32   30   34                                                       
CONECT   33    3    4   35                                                  
CONECT   34   32   36                                                       
CONECT   35    5   33   37                                                  
CONECT   36   34   42   43   44                                             
CONECT   37    6   35   39                                                  
CONECT   38    4   39   40                                                  
CONECT   39    7   37   38                                                  
CONECT   40    8    9   38                                                  
CONECT   41   15                                                            
CONECT   42   36                                                            
CONECT   43   36                                                            
CONECT   44   36                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0010355
HETATM    1  C1  UNL     1      -5.454   1.131  -1.549  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.846   0.387  -0.327  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.641   0.893   0.838  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.121   0.587   0.690  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.388  -0.888   0.590  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.904  -1.045   0.446  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.214  -2.525   0.342  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.432  -0.343  -0.764  1.00  0.00           C  
HETATM    9  O1  UNL     1      -9.519  -0.587   1.630  1.00  0.00           O  
HETATM   10  C9  UNL     1      -3.405   0.721  -0.344  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.089   2.198  -0.207  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.287   2.220   1.083  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.426   0.972   1.026  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.292   1.128   0.024  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.520   2.326   0.368  1.00  0.00           C  
HETATM   16  O2  UNL     1      -0.048   3.472  -0.247  1.00  0.00           O  
HETATM   17  C15 UNL     1       1.934   2.317  -0.027  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.577   0.985  -0.284  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.023   0.973   0.177  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.678  -0.238  -0.445  1.00  0.00           C  
HETATM   21  O3  UNL     1       6.039  -0.305  -0.266  1.00  0.00           O  
HETATM   22  C19 UNL     1       6.750  -0.424  -1.440  1.00  0.00           C  
HETATM   23  O4  UNL     1       7.507  -1.544  -1.575  1.00  0.00           O  
HETATM   24  C20 UNL     1       8.416  -1.667  -0.547  1.00  0.00           C  
HETATM   25  C21 UNL     1       8.030  -2.665   0.482  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.974  -3.302   0.345  1.00  0.00           O  
HETATM   27  O6  UNL     1       8.834  -2.879   1.570  1.00  0.00           O  
HETATM   28  C22 UNL     1       8.754  -0.355   0.079  1.00  0.00           C  
HETATM   29  O7  UNL     1      10.034  -0.476   0.649  1.00  0.00           O  
HETATM   30  C23 UNL     1       8.890   0.652  -1.060  1.00  0.00           C  
HETATM   31  O8  UNL     1       9.898   0.224  -1.923  1.00  0.00           O  
HETATM   32  C24 UNL     1       7.568   0.807  -1.781  1.00  0.00           C  
HETATM   33  O9  UNL     1       7.816   0.932  -3.134  1.00  0.00           O  
HETATM   34  C25 UNL     1       4.024  -1.448   0.190  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.530  -1.424   0.039  1.00  0.00           C  
HETATM   36  C27 UNL     1       1.862  -0.147   0.411  1.00  0.00           C  
HETATM   37  C28 UNL     1       1.942   0.050   1.894  1.00  0.00           C  
HETATM   38  C29 UNL     1       0.451  -0.136  -0.135  1.00  0.00           C  
HETATM   39  C30 UNL     1      -0.394  -1.289   0.401  1.00  0.00           C  
HETATM   40  C31 UNL     1      -1.749  -1.122  -0.246  1.00  0.00           C  
HETATM   41  O10 UNL     1      -2.448  -2.313  -0.297  1.00  0.00           O  
HETATM   42  C32 UNL     1      -2.479  -0.037   0.524  1.00  0.00           C  
HETATM   43  C33 UNL     1      -3.058  -0.682   1.738  1.00  0.00           C  
HETATM   44  H1  UNL     1      -5.776   2.141  -1.265  1.00  0.00           H  
HETATM   45  H2  UNL     1      -6.286   0.559  -1.961  1.00  0.00           H  
HETATM   46  H3  UNL     1      -4.690   1.231  -2.342  1.00  0.00           H  
HETATM   47  H4  UNL     1      -4.985  -0.673  -0.540  1.00  0.00           H  
HETATM   48  H5  UNL     1      -5.355   0.507   1.824  1.00  0.00           H  
HETATM   49  H6  UNL     1      -5.550   1.999   0.916  1.00  0.00           H  
HETATM   50  H7  UNL     1      -7.530   1.153  -0.171  1.00  0.00           H  
HETATM   51  H8  UNL     1      -7.657   0.960   1.588  1.00  0.00           H  
HETATM   52  H9  UNL     1      -6.947  -1.367  -0.290  1.00  0.00           H  
HETATM   53  H10 UNL     1      -7.107  -1.363   1.545  1.00  0.00           H  
HETATM   54  H11 UNL     1      -8.679  -3.126   1.095  1.00  0.00           H  
HETATM   55  H12 UNL     1      -8.992  -2.827  -0.703  1.00  0.00           H  
HETATM   56  H13 UNL     1     -10.312  -2.668   0.521  1.00  0.00           H  
HETATM   57  H14 UNL     1     -10.040   0.567  -0.481  1.00  0.00           H  
HETATM   58  H15 UNL     1      -8.647   0.028  -1.456  1.00  0.00           H  
HETATM   59  H16 UNL     1     -10.071  -1.034  -1.362  1.00  0.00           H  
HETATM   60  H17 UNL     1      -9.170  -1.165   2.366  1.00  0.00           H  
HETATM   61  H18 UNL     1      -3.067   0.480  -1.419  1.00  0.00           H  
HETATM   62  H19 UNL     1      -2.513   2.600  -1.060  1.00  0.00           H  
HETATM   63  H20 UNL     1      -4.033   2.757  -0.153  1.00  0.00           H  
HETATM   64  H21 UNL     1      -3.021   2.052   1.899  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.761   3.141   1.286  1.00  0.00           H  
HETATM   66  H23 UNL     1      -1.108   0.737   2.037  1.00  0.00           H  
HETATM   67  H24 UNL     1      -0.823   1.360  -0.949  1.00  0.00           H  
HETATM   68  H25 UNL     1       0.414   2.522   1.463  1.00  0.00           H  
HETATM   69  H26 UNL     1      -0.102   3.372  -1.213  1.00  0.00           H  
HETATM   70  H27 UNL     1       2.559   2.804   0.783  1.00  0.00           H  
HETATM   71  H28 UNL     1       2.156   2.952  -0.930  1.00  0.00           H  
HETATM   72  H29 UNL     1       2.551   0.792  -1.376  1.00  0.00           H  
HETATM   73  H30 UNL     1       4.070   0.807   1.291  1.00  0.00           H  
HETATM   74  H31 UNL     1       4.539   1.912  -0.049  1.00  0.00           H  
HETATM   75  H32 UNL     1       4.382  -0.281  -1.523  1.00  0.00           H  
HETATM   76  H33 UNL     1       5.962  -0.457  -2.258  1.00  0.00           H  
HETATM   77  H34 UNL     1       9.392  -2.047  -0.995  1.00  0.00           H  
HETATM   78  H35 UNL     1       9.011  -2.105   2.229  1.00  0.00           H  
HETATM   79  H36 UNL     1       8.059  -0.009   0.852  1.00  0.00           H  
HETATM   80  H37 UNL     1      10.744  -0.234   0.016  1.00  0.00           H  
HETATM   81  H38 UNL     1       9.154   1.620  -0.606  1.00  0.00           H  
HETATM   82  H39 UNL     1       9.620   0.228  -2.871  1.00  0.00           H  
HETATM   83  H40 UNL     1       7.096   1.732  -1.441  1.00  0.00           H  
HETATM   84  H41 UNL     1       7.142   0.444  -3.675  1.00  0.00           H  
HETATM   85  H42 UNL     1       4.462  -2.395  -0.215  1.00  0.00           H  
HETATM   86  H43 UNL     1       4.260  -1.442   1.272  1.00  0.00           H  
HETATM   87  H44 UNL     1       2.142  -2.262   0.690  1.00  0.00           H  
HETATM   88  H45 UNL     1       2.316  -1.758  -0.997  1.00  0.00           H  
HETATM   89  H46 UNL     1       1.053  -0.189   2.466  1.00  0.00           H  
HETATM   90  H47 UNL     1       2.222   1.110   2.163  1.00  0.00           H  
HETATM   91  H48 UNL     1       2.765  -0.563   2.318  1.00  0.00           H  
HETATM   92  H49 UNL     1       0.573  -0.371  -1.236  1.00  0.00           H  
HETATM   93  H50 UNL     1      -0.003  -2.268   0.051  1.00  0.00           H  
HETATM   94  H51 UNL     1      -0.388  -1.226   1.484  1.00  0.00           H  
HETATM   95  H52 UNL     1      -1.599  -0.718  -1.288  1.00  0.00           H  
HETATM   96  H53 UNL     1      -2.891  -2.420  -1.190  1.00  0.00           H  
HETATM   97  H54 UNL     1      -3.932  -1.329   1.554  1.00  0.00           H  
HETATM   98  H55 UNL     1      -3.190   0.014   2.591  1.00  0.00           H  
HETATM   99  H56 UNL     1      -2.278  -1.415   2.125  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   10   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7    8    9
CONECT    7   54   55   56
CONECT    8   57   58   59
CONECT    9   60
CONECT   10   11   42   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   42   66
CONECT   14   15   38   67
CONECT   15   16   17   68
CONECT   16   69
CONECT   17   18   70   71
CONECT   18   19   36   72
CONECT   19   20   73   74
CONECT   20   21   34   75
CONECT   21   22
CONECT   22   23   32   76
CONECT   23   24
CONECT   24   25   28   77
CONECT   25   26   26   27
CONECT   27   78
CONECT   28   29   30   79
CONECT   29   80
CONECT   30   31   32   81
CONECT   31   82
CONECT   32   33   83
CONECT   33   84
CONECT   34   35   85   86
CONECT   35   36   87   88
CONECT   36   37   38
CONECT   37   89   90   91
CONECT   38   39   92
CONECT   39   40   93   94
CONECT   40   41   42   95
CONECT   41   96
CONECT   42   43
CONECT   43   97   98   99
END

HMDB0010355
     RDKit          3D
Cholestane-3,7,12,25-tetrol-3-glucuronide
 99103  0  0  0  0  0  0  0  0999 V2000
   -5.4537    1.1308   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    0.3870   -0.3265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6411    0.8927    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1205    0.5867    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883   -0.8877    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9043   -1.0451    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2136   -2.5252    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4317   -0.3430   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5194   -0.5872    1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051    0.7211   -0.3444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0891    2.1982   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    2.2197    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.9717    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    1.1284    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    2.3259    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    3.4717   -0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    2.3167   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.9849   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    0.9727    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -0.2381   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390   -0.3054   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501   -0.4244   -1.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5074   -1.5439   -1.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -1.6671   -0.5466 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0296   -2.6651    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740   -3.3019    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341   -2.8785    1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7536   -0.3554    0.0789 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0342   -0.4761    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8979    0.2236   -1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5680    0.8073   -1.7809 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8156    0.9323   -3.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -1.4480    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1016    3.3725   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    2.8042    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    2.9520   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    0.7919   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    0.8071    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386    1.9122   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -0.2806   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616   -0.4574   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -2.0469   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112   -2.1053    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589   -0.0087    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445   -0.2336    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1540    1.6197   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201    0.2283   -2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960    1.7320   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416    0.4441   -3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623   -2.3947   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -1.4422    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -2.2625    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -1.7579   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.1892    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    1.1095    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -0.5630    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.3712   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5987   -0.7178   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9319   -1.3291    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    0.0137    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -1.4146    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3alpha,5beta,7alpha,12alpha)-7,12,25-Trihydroxycholestan-3-yl-beta-D-glucopyranosiduronic acid	HMDB
(3alpha,5beta,7alpha,12alpha)-7,12,25-Trihydroxycholestan-3-yl-beta-delta-glucopyranosiduronic acid	HMDB
5beta-Cholestane 3alpha,7alpha,12alpha,25-tetrol-3alpha-glucuronide	HMDB
5beta-Cholestane 3alpha,7alpha,12alpha,25-tetrol-3alpha-glucuronoside	HMDB
Cholestane-3,7,12,25-tetrol-3-glucuronoside	HMDB
5-CTGU	HMDB
5 beta-Cholestane 3 alpha,7 alpha,12 alpha,25-tetrol-3 alpha-glucuronide	HMDB

Chemical Formula

C₃₃H₅₆O₁₀

Average Molecular Weight

612.7917

Monoisotopic Molecular Weight

612.387348012

IUPAC Name

(2S,3S,4R,5R,6R)-6-{[(2S,14R,15R,16R)-9,16-dihydroxy-14-[(2R)-6-hydroxy-6-methylheptan-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

CAS Registry Number

77172-80-6

SMILES

[H][C@@]1(CCC2C3C(O)CC4CC(CC[C@]4(C)C3C[C@@H](O)[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)O

InChI Identifier

InChI=1S/C33H56O10/c1-16(7-6-11-31(2,3)41)19-8-9-20-24-21(15-23(35)33(19,20)5)32(4)12-10-18(13-17(32)14-22(24)34)42-30-27(38)25(36)26(37)28(43-30)29(39)40/h16-28,30,34-38,41H,6-15H2,1-5H3,(H,39,40)/t16-,17?,18?,19-,20?,21?,22?,23-,24?,25-,26+,27-,28+,30-,32+,33-/m1/s1

InChI Key

FHOADKVSESICIH-YQDZQFSMSA-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
25-hydroxysteroid
Diterpenoid
Hydroxysteroid
7-hydroxysteroid
12-hydroxysteroid
Terpene glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Monosaccharide
Hydroxy acid
Pyran
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0010355)
Cell membrane (HMDB: HMDB0010355)

Biofluid or Excreta

Blood (HMDB: HMDB0010355)
Urine (HMDB: HMDB0010355)

Tissue substructure

Hepatic tissue (HMDB: HMDB0010355)

Organ

Liver (HMDB: HMDB0010355)
Kidney (HMDB: HMDB0010355)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010355)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010355)

Cellular substructure

Extracellular (HMDB: HMDB0010355)
Membrane (HMDB: HMDB0010355)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010355)

Source

Endogenous

Endogenous (HMDB: HMDB0010355)

Animal

Animal (HMDB: HMDB0010355)

Exogenous

Food

Food (HMDB: HMDB0010355)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0010355)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0010355)

Cellular process

Cell signaling (HMDB: HMDB0010355)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0010355)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0010355)

Molecular messenger

Signaling molecule (HMDB: HMDB0010355)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010355)

Emulsifier (HMDB: HMDB0010355)

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	0.094 g/L	ALOGPS
logP	2.03	ALOGPS
logP	2.06	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-0.15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.99 m³·mol⁻¹	ChemAxon
Polarizability	69.44 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]-	260.173	30932474
DeepCCS	[M+Na]+	233.949	30932474
AllCCS	[M+H]+	241.9	32859911
AllCCS	[M+H-H2O]+	241.2	32859911
AllCCS	[M+NH4]+	242.6	32859911
AllCCS	[M+Na]+	242.8	32859911
AllCCS	[M-H]-	227.2	32859911
AllCCS	[M+Na-2H]-	231.3	32859911
AllCCS	[M+HCOO]-	236.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholestane-3,7,12,25-tetrol-3-glucuronide	[H][C@@]1(CCC2C3C(O)CC4CC(CC[C@]4(C)C3C[C@@H](O)[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)O	3521.8	Standard polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide	[H][C@@]1(CCC2C3C(O)CC4CC(CC[C@]4(C)C3C[C@@H](O)[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)O	4500.8	Standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide	[H][C@@]1(CCC2C3C(O)CC4CC(CC[C@]4(C)C3C[C@@H](O)[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)O	4835.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TMS,isomer #1	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C	4600.5	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TMS,isomer #2	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4594.0	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4677.1	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TMS,isomer #4	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4677.2	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TMS,isomer #5	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4689.1	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TMS,isomer #6	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4669.8	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TMS,isomer #7	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C	4846.9	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C	4663.8	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #10	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4473.2	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #11	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4488.4	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #12	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4731.5	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #13	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4569.4	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #14	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4570.3	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #15	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4579.0	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #16	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4731.8	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #17	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4548.6	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #18	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4583.6	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #19	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4752.0	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #2	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4466.6	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #20	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4573.8	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #21	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4718.7	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4455.4	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #4	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4462.4	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #5	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4472.5	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #6	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4434.7	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #7	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4656.8	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #8	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4472.1	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #9	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4475.4	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4517.7	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #10	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4352.3	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #11	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4361.6	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #12	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4326.7	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #13	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4367.1	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #14	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4322.1	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #15	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4324.7	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #16	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4531.9	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #17	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4542.3	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #18	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4538.3	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #19	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4545.6	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #2	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4525.2	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #20	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4376.5	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #21	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4362.9	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #22	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4377.9	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #23	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4375.4	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #24	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4384.5	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #25	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4387.9	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #26	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4628.9	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #27	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4630.3	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #28	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4637.8	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #29	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4460.8	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #3	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4526.1	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #30	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4477.2	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #31	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4495.0	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #32	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4605.8	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #33	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4645.7	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #34	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4474.8	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #35	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4635.3	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #4	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4533.7	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #5	C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4504.7	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #6	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4354.2	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #7	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4341.3	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #8	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4351.6	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #9	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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)C3C[C@@H](O[Si](C)(C)C)[C@@]21C	4322.0	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TBDMS,isomer #1	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C	4840.6	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TBDMS,isomer #2	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4820.4	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TBDMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4903.3	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TBDMS,isomer #4	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4913.4	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TBDMS,isomer #5	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4925.5	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TBDMS,isomer #6	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	4919.9	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TBDMS,isomer #7	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C	5072.8	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #1	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C	5118.9	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #10	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4931.5	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #11	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4959.2	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #12	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	5167.6	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #13	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	5053.6	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #14	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	5033.9	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #15	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	5051.4	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #16	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	5171.8	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #17	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	5034.0	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #18	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	5051.2	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #19	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	5196.5	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #2	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4948.9	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #20	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	5066.8	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #21	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C	5176.4	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #3	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4926.7	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #4	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4927.7	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #5	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C	4953.9	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #6	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4902.5	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #7	C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	5095.2	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #8	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4951.5	Semi standard non polar	33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #9	C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	4935.4	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 - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kk-4032190000-332bb02f3770878466cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (1 TMS) - 70eV, Positive	splash10-014i-4243219000-81ae19dbda62ae0d4329	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	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 - Cholestane-3,7,12,25-tetrol-3-glucuronide 10V, Positive-QTOF	splash10-00os-0000690000-ba11905a46be8471870e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 20V, Positive-QTOF	splash10-014i-0001920000-c39e04a3540df4cbe260	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 40V, Positive-QTOF	splash10-014i-1206910000-88201d8c823a37f42f55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 10V, Negative-QTOF	splash10-02t9-1200985000-9f9a56f8fbd1fbf67e31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 20V, Negative-QTOF	splash10-014r-1200930000-8ad96c22f50f1ef87eab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 40V, Negative-QTOF	splash10-014r-3100900000-eba30a69b7fc4f2541bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 10V, Negative-QTOF	splash10-03di-0000029000-cfb525d26a7f75aad09b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 20V, Negative-QTOF	splash10-03di-8300597000-597f72f0bd05f1e07bd7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 40V, Negative-QTOF	splash10-0a4i-9100221000-392683f388986f7aeb74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 10V, Positive-QTOF	splash10-002b-0000190000-3189fa28f3099dbb5aad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 20V, Positive-QTOF	splash10-0wmi-7442932000-4712b74c5c29a0bd2e85	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 40V, Positive-QTOF	splash10-0693-9622300000-70a4f225cf788d58debb	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

FDB027507

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

42622727

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 Cholestane-3,7,12,25-tetrol-3-glucuronide (HMDB0010355)

MOL for HMDB0010355 (Cholestane-3,7,12,25-tetrol-3-glucuronide)

3D MOL for HMDB0010355 (Cholestane-3,7,12,25-tetrol-3-glucuronide)

3D SDF for HMDB0010355 (Cholestane-3,7,12,25-tetrol-3-glucuronide)

3D-SDF for HMDB0010355 (Cholestane-3,7,12,25-tetrol-3-glucuronide)

PDB for HMDB0010355 (Cholestane-3,7,12,25-tetrol-3-glucuronide)

3D PDB for HMDB0010355 (Cholestane-3,7,12,25-tetrol-3-glucuronide)

SMILES for HMDB0010355 (Cholestane-3,7,12,25-tetrol-3-glucuronide)

INCHI for HMDB0010355 (Cholestane-3,7,12,25-tetrol-3-glucuronide)

Structure for HMDB0010355 (Cholestane-3,7,12,25-tetrol-3-glucuronide)

3D Structure for HMDB0010355 (Cholestane-3,7,12,25-tetrol-3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes