Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (19) Show 19 proteins XML

enzymes (19) Show 19 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-16 08:23:44 UTC

Update Date

2022-03-07 02:50:53 UTC

HMDB ID

HMDB0010353

Secondary Accession Numbers

HMDB10353

Metabolite Identification

Common Name

15-Hydroxynorandrostene-3,17-dione glucuronide

Description

15-hydroxynorandrostene-3,17-dione glucuronide is a natural human metabolite of 15-hydroxynorandrostene-3,17-dione 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          

 38 42  0  0  1  0            999 V2000
   17.9890   -4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2452   -6.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4750   -6.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6035   -5.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7579   -7.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3724   -8.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4743   -6.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7690   -5.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7055   -4.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2083   -5.1025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4938   -5.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7793   -5.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2083   -4.2775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7793   -4.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0286   -5.5207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4938   -3.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9890   -5.3539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5071   -6.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4704   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661   -6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0220   -6.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2083   -3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2640   -5.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4819   -5.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2502   -6.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0525   -6.3083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3088   -7.0925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1161   -7.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6671   -6.6485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4108   -5.8643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9617   -5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2453   -3.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0425   -4.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4588   -4.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7713   -5.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3663   -5.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7590   -6.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8238   -5.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
 17  2  1  6  0  0  0
 26  2  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 30  1  0  0  0  0
 27  5  1  1  0  0  0
 28  6  1  6  0  0  0
 29  7  1  1  0  0  0
  8 31  1  0  0  0  0
  9 31  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  1  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32  1  2  0  0  0  0
 15 33  1  1  0  0  0
 11 34  1  1  0  0  0
 12 35  1  6  0  0  0
 10 36  1  6  0  0  0
 37  3  2  0  0  0  0
 26 38  1  1  0  0  0
M  END

HMDB0010353
     RDKit          3D
15-Hydroxynorandrostene-3,17-dione glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -0.5728    2.7819    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    2.6763   -0.9455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1370    2.8996   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    1.9565   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    0.5645   -0.7656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1047   -0.4192    0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4664   -0.0715    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144   -1.1343    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438   -2.4376    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124   -3.2766    1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -2.6949    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.7549   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -2.0722   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -1.0330   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    0.2422   -0.9085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2743    1.3006   -1.4618 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1290    1.3660   -0.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9931    0.3975   -1.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -0.2118   -0.1913 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9103    0.0939   -0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931   -0.2450    1.0734 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9563   -0.0728    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    0.3305   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.3616    2.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -1.5732    1.5963 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1934   -1.4062    2.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -2.3950    0.4876 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4619   -2.6692   -0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -1.6747   -0.1450 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1866   -1.9050    0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    2.7538   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    3.5296   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    4.6225   -2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    3.2646    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    3.5416    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    1.8496    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    2.5585   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    3.9527   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117    2.1325   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    2.2372    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    0.2968   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -0.3803    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    0.8822    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285    0.0356    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7629   -0.9164    2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -1.1489    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -3.7114   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797   -2.9654   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -2.5075   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -0.6999   -2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -1.4236   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -0.0434    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    1.4033   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    1.4391    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    0.2643    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    0.5379    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    0.2710    2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -2.0879    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -2.3268    3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -3.3581    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -2.1157   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -2.1298   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -2.8514    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    3.2347   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    2.6582   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  2  0
 16  2  1  0
 29 19  1  0
 32  2  1  0
 15  5  1  0
 12  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  6
  6 42  1  1
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  1
 16 53  1  6
 17 54  1  1
 19 55  1  1
 21 56  1  1
 24 57  1  0
 25 58  1  1
 26 59  1  0
 27 60  1  1
 28 61  1  0
 29 62  1  6
 30 63  1  0
 31 64  1  0
 31 65  1  0
M  END


  Mrv0541 02241200512D          

 38 42  0  0  1  0            999 V2000
   17.9890   -4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2452   -6.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4750   -6.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6035   -5.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7579   -7.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3724   -8.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4743   -6.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7690   -5.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7055   -4.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2083   -5.1025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4938   -5.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7793   -5.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2083   -4.2775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7793   -4.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0286   -5.5207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4938   -3.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9890   -5.3539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5071   -6.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4704   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661   -6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0220   -6.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2083   -3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2640   -5.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4819   -5.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2502   -6.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0525   -6.3083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3088   -7.0925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1161   -7.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6671   -6.6485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4108   -5.8643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9617   -5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2453   -3.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0425   -4.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4588   -4.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7713   -5.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3663   -5.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7590   -6.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8238   -5.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
 17  2  1  6  0  0  0
 26  2  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 30  1  0  0  0  0
 27  5  1  1  0  0  0
 28  6  1  6  0  0  0
 29  7  1  1  0  0  0
  8 31  1  0  0  0  0
  9 31  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  1  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32  1  2  0  0  0  0
 15 33  1  1  0  0  0
 11 34  1  1  0  0  0
 12 35  1  6  0  0  0
 10 36  1  6  0  0  0
 37  3  2  0  0  0  0
 26 38  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0010353

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@H](CC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H])O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)17(24)15(9-16(24)26)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8,12-15,17-21,23,27-29H,2-7,9H2,1H3,(H,30,31)/t12-,13+,14+,15-,17+,18-,19-,20+,21-,23+,24+/m0/s1

> <INCHI_KEY>
ADQUXZRKOKKULD-CZOXBATISA-N

> <FORMULA>
C24H32O9

> <MOLECULAR_WEIGHT>
464.5055

> <EXACT_MASS>
464.204632622

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
47.390476883129914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,10R,11S,12S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-12-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
1.0254854386666667

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227584599748857

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4620742638702424

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864995196075263

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
112.85159999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,10R,11S,12S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-12-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010353
     RDKit          3D
15-Hydroxynorandrostene-3,17-dione glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -0.5728    2.7819    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    2.6763   -0.9455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1370    2.8996   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    1.9565   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    0.5645   -0.7656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1047   -0.4192    0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4664   -0.0715    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144   -1.1343    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438   -2.4376    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124   -3.2766    1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -2.6949    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.7549   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -2.0722   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -1.0330   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    0.2422   -0.9085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2743    1.3006   -1.4618 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1290    1.3660   -0.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9931    0.3975   -1.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -0.2118   -0.1913 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9103    0.0939   -0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931   -0.2450    1.0734 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9563   -0.0728    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    0.3305   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.3616    2.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -1.5732    1.5963 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1934   -1.4062    2.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -2.3950    0.4876 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4619   -2.6692   -0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -1.6747   -0.1450 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1866   -1.9050    0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    2.7538   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    3.5296   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    4.6225   -2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    3.2646    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    3.5416    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    1.8496    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    2.5585   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    3.9527   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117    2.1325   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    2.2372    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    0.2968   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -0.3803    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    0.8822    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285    0.0356    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7629   -0.9164    2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -1.1489    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -3.7114   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797   -2.9654   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -2.5075   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -0.6999   -2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -1.4236   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -0.0434    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    1.4033   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    1.4391    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    0.2643    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    0.5379    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    0.2710    2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -2.0879    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -2.3268    3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -3.3581    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -2.1157   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -2.1298   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -2.8514    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    3.2347   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    2.6582   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  2  0
 16  2  1  0
 29 19  1  0
 32  2  1  0
 15  5  1  0
 12  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  6
  6 42  1  1
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  1
 16 53  1  6
 17 54  1  1
 19 55  1  1
 21 56  1  1
 24 57  1  0
 25 58  1  1
 26 59  1  0
 27 60  1  1
 28 61  1  0
 29 62  1  6
 30 63  1  0
 31 64  1  0
 31 65  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  C   UNK     0      33.579  -7.515   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      34.058 -11.458   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      25.153 -11.921   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      36.593 -10.629   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      35.015 -14.385   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      38.028 -15.021   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      40.085 -12.728   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      40.635 -10.118   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      38.650  -8.337   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      32.122  -9.525   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.788 -10.295   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.455  -9.525   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.122  -7.985   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.455  -7.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.053 -10.305   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.788  -7.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.579  -9.994   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.813 -11.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.478  -8.755   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.430 -12.711   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.041 -11.909   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.122  -6.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.626  -9.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.166 -10.249   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.600 -12.756   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.565 -11.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.043 -13.239   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.550 -13.557   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.579 -12.411   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.100 -10.947   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.129  -9.801   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      34.058  -6.052   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      28.079  -8.855   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      30.723  -8.752   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      29.440 -11.062   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      32.417 -10.985   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0      23.817 -12.685   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0      35.138 -10.421   0.000  0.00  0.00           H+0
CONECT    1   13   19   32                                                  
CONECT    2   17   26                                                       
CONECT    3   24   25   37                                                  
CONECT    4   26   30                                                       
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   31                                                            
CONECT    9   31                                                            
CONECT   10   11   13   17   36                                             
CONECT   11   10   12   18   34                                             
CONECT   12   11   14   15   35                                             
CONECT   13    1   10   16   22                                             
CONECT   14   12   16                                                       
CONECT   15   12   21   23   33                                             
CONECT   16   13   14                                                       
CONECT   17    2   10   19                                                  
CONECT   18   11   20                                                       
CONECT   19    1   17                                                       
CONECT   20   18   21                                                       
CONECT   21   15   20   25                                                  
CONECT   22   13                                                            
CONECT   23   15   24                                                       
CONECT   24    3   23                                                       
CONECT   25    3   21                                                       
CONECT   26    2    4   27   38                                             
CONECT   27    5   26   28                                                  
CONECT   28    6   27   29                                                  
CONECT   29    7   28   30                                                  
CONECT   30    4   29   31                                                  
CONECT   31    8    9   30                                                  
CONECT   32    1                                                            
CONECT   33   15                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   10                                                            
CONECT   37    3                                                            
CONECT   38   26                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0010353
HETATM    1  C1  UNL     1      -0.573   2.782   0.554  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.737   2.676  -0.946  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.137   2.900  -1.334  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.957   1.956  -0.441  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.598   0.564  -0.766  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.105  -0.419   0.271  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.466  -0.072   0.810  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.814  -1.134   1.835  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.844  -2.438   1.137  1.00  0.00           C  
HETATM   10  O1  UNL     1      -5.712  -3.277   1.465  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.862  -2.695   0.097  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.036  -1.755  -0.323  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.069  -2.072  -1.375  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.090  -1.033  -1.743  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.138   0.242  -0.909  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.274   1.301  -1.462  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.129   1.366  -0.934  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.993   0.398  -1.313  1.00  0.00           O  
HETATM   19  C17 UNL     1       2.552  -0.212  -0.191  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.910   0.094  -0.132  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.493  -0.245   1.073  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.956  -0.073   1.009  1.00  0.00           C  
HETATM   23  O4  UNL     1       6.484   0.330  -0.042  1.00  0.00           O  
HETATM   24  O5  UNL     1       6.718  -0.362   2.115  1.00  0.00           O  
HETATM   25  C20 UNL     1       4.074  -1.573   1.596  1.00  0.00           C  
HETATM   26  O6  UNL     1       3.193  -1.406   2.661  1.00  0.00           O  
HETATM   27  C21 UNL     1       3.454  -2.395   0.488  1.00  0.00           C  
HETATM   28  O7  UNL     1       4.462  -2.669  -0.437  1.00  0.00           O  
HETATM   29  C22 UNL     1       2.281  -1.675  -0.145  1.00  0.00           C  
HETATM   30  O8  UNL     1       1.187  -1.905   0.685  1.00  0.00           O  
HETATM   31  C23 UNL     1       1.546   2.754  -1.477  1.00  0.00           C  
HETATM   32  C24 UNL     1       0.274   3.530  -1.568  1.00  0.00           C  
HETATM   33  O9  UNL     1       0.185   4.622  -2.064  1.00  0.00           O  
HETATM   34  H1  UNL     1       0.410   3.265   0.833  1.00  0.00           H  
HETATM   35  H2  UNL     1      -1.334   3.542   0.897  1.00  0.00           H  
HETATM   36  H3  UNL     1      -0.765   1.850   1.081  1.00  0.00           H  
HETATM   37  H4  UNL     1      -2.327   2.559  -2.372  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.425   3.953  -1.176  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.012   2.133  -0.734  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.871   2.237   0.617  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.104   0.297  -1.729  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.406  -0.380   1.138  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.354   0.882   1.385  1.00  0.00           H  
HETATM   44  H11 UNL     1      -5.229   0.036   0.028  1.00  0.00           H  
HETATM   45  H12 UNL     1      -5.763  -0.916   2.368  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.964  -1.149   2.571  1.00  0.00           H  
HETATM   47  H14 UNL     1      -3.839  -3.711  -0.326  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.480  -2.965  -0.992  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.575  -2.508  -2.291  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.335  -0.700  -2.797  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.046  -1.424  -1.833  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.731  -0.043   0.092  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.321   1.403  -2.568  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.036   1.439   0.188  1.00  0.00           H  
HETATM   55  H22 UNL     1       2.110   0.264   0.712  1.00  0.00           H  
HETATM   56  H23 UNL     1       4.140   0.538   1.803  1.00  0.00           H  
HETATM   57  H24 UNL     1       6.975   0.271   2.836  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.970  -2.088   1.987  1.00  0.00           H  
HETATM   59  H26 UNL     1       3.074  -2.327   3.055  1.00  0.00           H  
HETATM   60  H27 UNL     1       3.137  -3.358   0.947  1.00  0.00           H  
HETATM   61  H28 UNL     1       5.267  -2.116  -0.314  1.00  0.00           H  
HETATM   62  H29 UNL     1       2.132  -2.130  -1.143  1.00  0.00           H  
HETATM   63  H30 UNL     1       0.905  -2.851   0.680  1.00  0.00           H  
HETATM   64  H31 UNL     1       2.198   3.235  -0.698  1.00  0.00           H  
HETATM   65  H32 UNL     1       2.050   2.658  -2.439  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   16   32
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   15   41
CONECT    6    7   12   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   10   11
CONECT   11   12   12   47
CONECT   12   13
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52
CONECT   16   17   53
CONECT   17   18   31   54
CONECT   18   19
CONECT   19   20   29   55
CONECT   20   21
CONECT   21   22   25   56
CONECT   22   23   23   24
CONECT   24   57
CONECT   25   26   27   58
CONECT   26   59
CONECT   27   28   29   60
CONECT   28   61
CONECT   29   30   62
CONECT   30   63
CONECT   31   32   64   65
CONECT   32   33   33
END

HMDB0010353
     RDKit          3D
15-Hydroxynorandrostene-3,17-dione glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -0.5728    2.7819    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    2.6763   -0.9455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1370    2.8996   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    1.9565   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    0.5645   -0.7656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1047   -0.4192    0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4664   -0.0715    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144   -1.1343    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438   -2.4376    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7124   -3.2766    1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -2.6949    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.7549   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -2.0722   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -1.0330   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    0.2422   -0.9085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2743    1.3006   -1.4618 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1290    1.3660   -0.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9931    0.3975   -1.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -0.2118   -0.1913 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9103    0.0939   -0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931   -0.2450    1.0734 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9563   -0.0728    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    0.3305   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.3616    2.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -1.5732    1.5963 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1934   -1.4062    2.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -2.3950    0.4876 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4619   -2.6692   -0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -1.6747   -0.1450 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1866   -1.9050    0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    2.7538   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    3.5296   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    4.6225   -2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    3.2646    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    3.5416    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    1.8496    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    2.5585   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    3.9527   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117    2.1325   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    2.2372    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    0.2968   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -0.3803    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    0.8822    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285    0.0356    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7629   -0.9164    2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -1.1489    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -3.7114   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797   -2.9654   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -2.5075   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -0.6999   -2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -1.4236   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -0.0434    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    1.4033   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    1.4391    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    0.2643    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    0.5379    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    0.2710    2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -2.0879    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -2.3268    3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -3.3581    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -2.1157   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -2.1298   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -2.8514    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    3.2347   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    2.6582   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  2  0
 16  2  1  0
 29 19  1  0
 32  2  1  0
 15  5  1  0
 12  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  6
  6 42  1  1
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  1
 16 53  1  6
 17 54  1  1
 19 55  1  1
 21 56  1  1
 24 57  1  0
 25 58  1  1
 26 59  1  0
 27 60  1  1
 28 61  1  0
 29 62  1  6
 30 63  1  0
 31 64  1  0
 31 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15-HNADG	HMDB
15-Hydroxynorandrostene-3,17-dione glucuronoside	HMDB
15alpha-Hydroxynorandrost-4-ene-3,17-dione glucuronide	HMDB
15alpha-Hydroxynorandrost-4-ene-3,17-dione glucuronoside	HMDB
Androst-4-ene-3,17-dione, 15-hydroxy glucuronide	HMDB
15 alpha-Hydroxynorandrost-4-ene-3,17-dione glucuronide	HMDB

Chemical Formula

C₂₄H₃₂O₉

Average Molecular Weight

464.5055

Monoisotopic Molecular Weight

464.204632622

IUPAC Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,10R,11S,12S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-12-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,10R,11S,12S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-12-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

131749-23-0

SMILES

[H][C@@]12[C@H](CC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H])O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)17(24)15(9-16(24)26)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8,12-15,17-21,23,27-29H,2-7,9H2,1H3,(H,30,31)/t12-,13+,14+,15-,17+,18-,19-,20+,21-,23+,24+/m0/s1

InChI Key

ADQUXZRKOKKULD-CZOXBATISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically 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

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Estrogen-skeleton
3-oxo-delta-4-steroid
3-oxosteroid
Estrane-skeleton
17-oxosteroid
Oxosteroid
Delta-4-steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Cyclohexenone
Beta-hydroxy acid
Oxane
Pyran
Monosaccharide
Hydroxy acid
Cyclic ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Glucuronides (LMST05010033 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0010353)

Biofluid or Excreta

Blood (HMDB: HMDB0010353)
Urine (HMDB: HMDB0010353)

Tissue substructure

Hepatic tissue (HMDB: HMDB0010353)

Organ

Liver (HMDB: HMDB0010353)
Kidney (HMDB: HMDB0010353)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010353)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010353)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010353)

Source

Endogenous

Endogenous (HMDB: HMDB0010353)

Animal

Animal (HMDB: HMDB0010353)

Exogenous

Food

Food (HMDB: HMDB0010353)

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: HMDB0010353)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0010353)

Cellular process

Cell signaling (HMDB: HMDB0010353)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0010353)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0010353)

Molecular messenger

Signaling molecule (HMDB: HMDB0010353)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010353)

Emulsifier (HMDB: HMDB0010353)

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	1.44 g/L	ALOGPS
logP	0.75	ALOGPS
logP	1.03	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	112.85 m³·mol⁻¹	ChemAxon
Polarizability	47.39 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	232.506	30932474
DeepCCS	[M+Na]+	206.53	30932474
AllCCS	[M+H]+	208.4	32859911
AllCCS	[M+H-H2O]+	206.7	32859911
AllCCS	[M+NH4]+	210.0	32859911
AllCCS	[M+Na]+	210.4	32859911
AllCCS	[M-H]-	203.3	32859911
AllCCS	[M+Na-2H]-	204.1	32859911
AllCCS	[M+HCOO]-	205.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
15-Hydroxynorandrostene-3,17-dione glucuronide	[H][C@@]12[C@H](CC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H])O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4859.9	Standard polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide	[H][C@@]12[C@H](CC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H])O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3634.3	Standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide	[H][C@@]12[C@H](CC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H])O[C@]1([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4224.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
15-Hydroxynorandrostene-3,17-dione glucuronide,1TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC2=O	3980.9	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,1TMS,isomer #2	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC2=O	4003.1	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,1TMS,isomer #3	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC2=O	3989.3	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,1TMS,isomer #4	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)CC2=O	3929.9	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,1TMS,isomer #5	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O[Si](C)(C)C	3874.3	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,1TMS,isomer #6	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC2=O	3883.8	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC2=O	3920.0	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #10	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC2=O	3902.8	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #11	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC2=O	3831.5	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #12	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3813.9	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #13	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)CC2=O	3813.0	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #14	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C=C2O[Si](C)(C)C	3790.1	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #15	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O[Si](C)(C)C	3765.1	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #2	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)CC2=O	3951.6	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #3	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC2=O	3938.6	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #4	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC2=O	3839.9	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #5	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C=C2O[Si](C)(C)C	3814.5	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #6	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC2=O	3926.2	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #7	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC2=O	3937.9	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #8	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC2=O	3844.6	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TMS,isomer #9	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C=C2O[Si](C)(C)C	3834.7	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O)CC2=O	3913.2	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #10	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C=C2O[Si](C)(C)C	3705.7	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #11	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC2=O	3900.7	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #12	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC2=O	3812.4	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #13	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C=C2O[Si](C)(C)C	3786.6	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #14	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC2=O	3804.1	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #15	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3784.7	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #16	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C=C2O[Si](C)(C)C	3700.9	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #17	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC2=O	3797.9	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #18	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3766.2	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #19	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3695.0	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #2	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC2=O	3901.8	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #20	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C=C2O[Si](C)(C)C	3703.6	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #3	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC2=O	3812.1	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #4	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C=C2O[Si](C)(C)C	3785.7	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #5	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC2=O	3915.6	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #6	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)CC2=O	3816.6	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #7	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C=C2O[Si](C)(C)C	3794.6	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #8	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC2=O	3814.0	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TMS,isomer #9	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3788.0	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O[Si](C)(C)C)CC2=O	3890.8	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #10	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3677.7	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #11	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC2=O	3819.2	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #12	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3769.9	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #13	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C=C2O[Si](C)(C)C	3687.8	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #14	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3671.2	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #15	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3677.4	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #2	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O)CC2=O	3823.5	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #3	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O)C=C2O[Si](C)(C)C	3778.3	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #4	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC2=O	3818.9	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #5	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3780.4	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #6	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C=C2O[Si](C)(C)C	3694.6	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #7	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC2=O	3807.3	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #8	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3778.6	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,4TMS,isomer #9	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C=C2O[Si](C)(C)C	3687.2	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O[Si](C)(C)C)CC2=O	3793.0	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O[Si](C)(C)C)CC2=O	4057.3	Standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O[Si](C)(C)C)CC2=O	4348.0	Standard polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #2	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3750.8	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #2	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3830.7	Standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #2	C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	4286.6	Standard polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #3	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O)C=C2O[Si](C)(C)C	3659.3	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #3	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O)C=C2O[Si](C)(C)C	3925.3	Standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #3	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O)C=C2O[Si](C)(C)C	4464.9	Standard polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #4	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3662.4	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #4	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3937.4	Standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #4	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	4444.4	Standard polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #5	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3658.3	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #5	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3914.0	Standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #5	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	4449.8	Standard polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #6	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3660.3	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #6	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3924.1	Standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,5TMS,isomer #6	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	4458.0	Standard polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,6TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3641.7	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,6TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	3992.9	Standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,6TMS,isomer #1	C[C@]12CC[C@@H]3[C@H]4CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1[C@@H](O[C@@H]1O[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]1O[Si](C)(C)C)C=C2O[Si](C)(C)C	4242.7	Standard polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@H](O)[C@H]1O	4209.0	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@@H]1O	4232.1	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1O[C@H]1CC(=O)[C@@]2(C)CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@H]12	4216.7	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O	4197.5	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	4102.0	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	4144.3	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4392.6	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4386.7	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	4279.4	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]12	4314.5	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2C=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O	4255.1	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CC=C(O[Si](C)(C)C(C)(C)C)C=C5CC[C@H]4[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O	4285.5	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	4233.2	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4374.2	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4374.6	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	4273.7	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)[C@@H]12	4310.9	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4392.9	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@@H]1O[Si](C)(C)C(C)(C)C	4369.7	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	4288.5	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H]12	4320.6	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4578.7	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)[C@@H]12	4394.3	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4582.2	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2C=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4461.8	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CC=C(O[Si](C)(C)C(C)(C)C)C=C5CC[C@H]4[C@H]23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4494.4	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	4465.4	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]12	4499.4	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H]12	4403.3	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2C=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4460.8	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CC=C(O[Si](C)(C)C(C)(C)C)C=C5CC[C@H]4[C@H]23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4491.2	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]12	4403.8	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4585.5	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2C=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]4[C@H]5CC=C(O[Si](C)(C)C(C)(C)C)C=C5CC[C@H]4[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O	4377.0	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2C=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4457.8	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CC=C(O[Si](C)(C)C(C)(C)C)C=C5CC[C@H]4[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4487.1	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](O[C@H]2CC(=O)[C@@]3(C)CC[C@@H]4[C@H]5CCC(=O)C=C5CC[C@H]4[C@H]23)[C@@H]1O[Si](C)(C)C(C)(C)C	4577.3	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	4472.7	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]12	4510.8	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	4467.4	Semi standard non polar	33892256
15-Hydroxynorandrostene-3,17-dione glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@H](O[C@@H]3O[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]3O)[C@@H]12	4502.6	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 - 15-Hydroxynorandrostene-3,17-dione glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00tk-8764900000-9d1700547e803a766196	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Hydroxynorandrostene-3,17-dione glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-014i-5350149000-63cc24f16a329c89582d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Hydroxynorandrostene-3,17-dione glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 15-Hydroxynorandrostene-3,17-dione glucuronide 10V, Positive-QTOF	splash10-00rj-0090600000-68af45cf152f42f52e73	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxynorandrostene-3,17-dione glucuronide 20V, Positive-QTOF	splash10-0079-0190000000-16118d41aa69e2a211a0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxynorandrostene-3,17-dione glucuronide 40V, Positive-QTOF	splash10-0300-0590000000-3c155876f3cb4e0de947	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxynorandrostene-3,17-dione glucuronide 10V, Negative-QTOF	splash10-03y0-1270900000-01440b9d0a4899b117a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxynorandrostene-3,17-dione glucuronide 20V, Negative-QTOF	splash10-000i-1290200000-bc00e5c7bd83641c7737	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxynorandrostene-3,17-dione glucuronide 40V, Negative-QTOF	splash10-000i-3190000000-d4f1dc5c1a6ba1ab7a4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxynorandrostene-3,17-dione glucuronide 10V, Positive-QTOF	splash10-014r-0090700000-2e9881d7bce29dee4b16	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxynorandrostene-3,17-dione glucuronide 20V, Positive-QTOF	splash10-0fk9-0190200000-5eb78c538721a97f31e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxynorandrostene-3,17-dione glucuronide 40V, Positive-QTOF	splash10-0udi-1980000000-cd6045526e31408ebdb4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxynorandrostene-3,17-dione glucuronide 10V, Negative-QTOF	splash10-03di-0000900000-b259ffe2ee171d421ade	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxynorandrostene-3,17-dione glucuronide 20V, Negative-QTOF	splash10-076s-9860600000-6784fdaa798471508211	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxynorandrostene-3,17-dione glucuronide 40V, Negative-QTOF	splash10-0670-4391000000-7e12b7eac4ee22c5327f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB027505

KNApSAcK ID

Not Available

Chemspider ID

24850124

KEGG Compound ID

C03033

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44263360

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 19 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 2B10

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:: UGT2B10
Uniprot ID:: P36537
Molecular weight:: 60773.485

Enzyme Details

5. 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

6. 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

7. 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

8. 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

9. 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

10. 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

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Showing metabocard for 15-Hydroxynorandrostene-3,17-dione glucuronide (HMDB0010353)

MOL for HMDB0010353 (15-Hydroxynorandrostene-3,17-dione glucuronide)

3D MOL for HMDB0010353 (15-Hydroxynorandrostene-3,17-dione glucuronide)

3D SDF for HMDB0010353 (15-Hydroxynorandrostene-3,17-dione glucuronide)

3D-SDF for HMDB0010353 (15-Hydroxynorandrostene-3,17-dione glucuronide)

PDB for HMDB0010353 (15-Hydroxynorandrostene-3,17-dione glucuronide)

3D PDB for HMDB0010353 (15-Hydroxynorandrostene-3,17-dione glucuronide)

SMILES for HMDB0010353 (15-Hydroxynorandrostene-3,17-dione glucuronide)

INCHI for HMDB0010353 (15-Hydroxynorandrostene-3,17-dione glucuronide)

Structure for HMDB0010353 (15-Hydroxynorandrostene-3,17-dione glucuronide)

3D Structure for HMDB0010353 (15-Hydroxynorandrostene-3,17-dione glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes