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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-15 17:28:04 UTC

Update Date

2021-09-14 15:18:59 UTC

HMDB ID

HMDB0010339

Secondary Accession Numbers

HMDB10339

Metabolite Identification

Common Name

3-alpha-Androstanediol glucuronide

Description

3-alpha-androstanediol glucuronide is a natural human metabolite of 3-alpha-androstanediol 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          

 37 41  0  0  1  0            999 V2000
   21.6239   -3.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1377   -6.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4281   -5.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7056   -7.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2799   -6.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862   -5.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0054   -3.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4344   -3.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1580   -5.0842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8725   -5.4966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4073   -5.5022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5870   -5.0842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5870   -4.2592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4006   -6.3616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1580   -4.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8725   -3.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8857   -6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3675   -5.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1448   -6.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3675   -4.0078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6426   -5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8490   -4.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6290   -6.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4136   -4.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5870   -3.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8606   -5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8537   -6.3676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4248   -6.3621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7088   -6.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9959   -6.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7152   -5.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9991   -5.5316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7183   -4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2015   -5.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8774   -4.6464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6611   -5.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4033   -7.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
 27  2  1  6  0  0  0
 28  2  1  6  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
 29  4  1  6  0  0  0
  5 30  1  0  0  0  0
 32  6  1  6  0  0  0
  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  6  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 35  1  1  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  1  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 36  1  6  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  1  1  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 37  1  6  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0010339
     RDKit          3D
3-alpha-Androstanediol glucuronide
 73 77  0  0  0  0  0  0  0  0999 V2000
   -4.7684    1.4053   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566    0.4586   -0.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2161   -2.1633   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -2.2470   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -1.0617    0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2899   -0.9254   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    0.2333    0.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8818   -0.1801    1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -0.1134    0.8860 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9282    0.7597    1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    1.2409    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    2.4056    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985    2.8084    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791    3.1138   -0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6127    0.2141    0.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9953    0.4111    0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.1927    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9241   -1.4417    0.9101 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9690   -1.9474    2.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    1.4450    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7869    0.2506   -0.0230 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3090   -0.8958   -0.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1042   -1.3964   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116   -0.9012   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946    0.0694   -0.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2050    1.1795   -0.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    1.3142   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    2.4485   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989    1.3494   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    0.2081    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8127    2.0626   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    1.7609    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -0.5732    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -0.3446   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -2.7926    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -2.6236   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -3.1006    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -2.5904   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -1.1537    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -0.9370   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7707    0.5308   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8049    1.5504    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573    2.5447   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525    0.4099   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -0.4370    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -1.8619   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4293   -2.1915    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3350    2.2360   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    1.9359    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6731   -0.3567   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    1.3104   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -1.5149    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607   -2.4864   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -0.8563   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2164   -1.7092   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8843   -0.2719   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501   -0.5013    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1606    0.9374   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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 31 70  1  0
 31 71  1  0
 32 72  1  1
 33 73  1  0
M  END


  Mrv0541 02241200512D          

 37 41  0  0  1  0            999 V2000
   21.6239   -3.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1377   -6.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4281   -5.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7056   -7.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2799   -6.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862   -5.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0054   -3.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4344   -3.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4073   -5.5022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5870   -5.0842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.4136   -4.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9991   -5.5316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7183   -4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2015   -5.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6611   -5.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4033   -7.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27  2  1  6  0  0  0
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 10 35  1  1  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  1  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 36  1  6  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  1  1  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 37  1  6  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010339

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18?,19-,20+,21?,23-,24-,25-/m0/s1

> <INCHI_KEY>
GYNWSIBKBBWJJW-YMRFBRODSA-N

> <FORMULA>
C25H40O8

> <MOLECULAR_WEIGHT>
468.5803

> <EXACT_MASS>
468.272318256

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
51.31657490366838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.753195723333332

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227618832093913

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4672635320811467

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8837467759708947

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
116.91189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-α-androstanediol glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010339
     RDKit          3D
3-alpha-Androstanediol glucuronide
 73 77  0  0  0  0  0  0  0  0999 V2000
   -4.7684    1.4053   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566    0.4586   -0.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3752    1.0321    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176    1.3182    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310    0.0347    0.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8424   -0.8035   -0.6518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2161   -2.1633   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -2.2470   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -1.0617    0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2899   -0.9254   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    0.2333    0.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8818   -0.1801    1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -0.1134    0.8860 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9282    0.7597    1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    1.2409    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    2.4056    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985    2.8084    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791    3.1138   -0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6127    0.2141    0.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9953    0.4111    0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.1927    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648   -1.5286    1.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241   -1.4417    0.9101 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9690   -1.9474    2.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    1.4450    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    1.2599    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    0.2506   -0.0230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6859    0.5991   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090   -0.8958   -0.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1042   -1.3964   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116   -0.9012   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946    0.0694   -0.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2050    1.1795   -0.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    1.3142   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    2.4485   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989    1.3494   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    0.2081    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    1.9271    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    2.0626   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    1.7609    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -0.5732    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -0.3446   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -2.7926    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -2.6236   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -3.1006    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -2.5904   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -1.1537    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -0.9370   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -1.8825   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    0.5308   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    0.2804   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049    1.5504    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573    2.5447   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525    0.4099   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -0.4370    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -1.8619   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280   -0.8532    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -2.1915    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347   -1.3785    2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    2.2360   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    1.9359    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    0.8998    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    2.2118    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    1.0580   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -0.3567   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    1.3104   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -1.5149    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607   -2.4864   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -0.8563   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2164   -1.7092   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8843   -0.2719   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501   -0.5013    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1606    0.9374   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29  2  1  0
 32  2  1  0
 27  5  1  0
 27  9  1  0
 23 13  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  1
  6 42  1  6
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 11 50  1  6
 13 51  1  6
 15 52  1  0
 18 53  1  0
 19 54  1  6
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  1
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  1
 33 73  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      40.365  -6.017   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.124 -12.651   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.799 -10.336   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      27.450 -14.181   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.789 -12.630   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      24.801  -9.550   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      26.143  -7.245   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      28.811  -7.256   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      35.762  -9.491   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.095 -10.260   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.360 -10.271   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.429  -9.491   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.429  -7.951   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.348 -11.875   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.762  -7.951   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.095  -7.181   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.120 -11.864   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.886  -9.960   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.737 -12.677   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.886  -7.481   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.933  -9.402   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.785  -8.721   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.907 -12.722   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.372  -8.731   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.429  -6.411   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.473 -10.215   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.460 -11.886   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.793 -11.876   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.456 -12.641   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.126 -11.866   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.468  -9.561   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.132 -10.326   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.474  -8.021   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      35.843 -11.095   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      37.104  -8.673   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      38.567 -10.792   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      34.353 -13.184   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   27   28                                                       
CONECT    3   28   31                                                       
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   33                                                            
CONECT    9   10   11   15   34                                             
CONECT   10    9   12   17   35                                             
CONECT   11    9   14   21   24                                             
CONECT   12   10   13   18   36                                             
CONECT   13   12   16   20   25                                             
CONECT   14   11   19   23   37                                             
CONECT   15    9   16                                                       
CONECT   16   13   15                                                       
CONECT   17   10   19                                                       
CONECT   18   12   22                                                       
CONECT   19   14   17                                                       
CONECT   20    1   13   22                                                  
CONECT   21   11   26                                                       
CONECT   22   18   20                                                       
CONECT   23   14   27                                                       
CONECT   24   11                                                            
CONECT   25   13                                                            
CONECT   26   21   27                                                       
CONECT   27    2   23   26                                                  
CONECT   28    2    3   29                                                  
CONECT   29    4   28   30                                                  
CONECT   30    5   29   32                                                  
CONECT   31    3   32   33                                                  
CONECT   32    6   30   31                                                  
CONECT   33    7    8   31                                                  
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   12                                                            
CONECT   37   14                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0010339
HETATM    1  C1  UNL     1      -4.768   1.405  -1.356  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.957   0.459  -0.219  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.375   1.032   1.022  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.918   1.318   0.707  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.231   0.035   0.418  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.842  -0.803  -0.652  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.216  -2.163  -0.653  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.791  -2.247  -0.333  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.097  -1.062   0.191  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.290  -0.925  -0.390  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.062   0.233   0.102  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.882  -0.180   1.146  1.00  0.00           O  
HETATM   13  C12 UNL     1       4.213  -0.113   0.886  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.928   0.760   1.692  1.00  0.00           O  
HETATM   15  C13 UNL     1       6.035   1.241   1.003  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.589   2.406   0.194  1.00  0.00           C  
HETATM   17  O3  UNL     1       4.398   2.808   0.200  1.00  0.00           O  
HETATM   18  O4  UNL     1       6.479   3.114  -0.618  1.00  0.00           O  
HETATM   19  C15 UNL     1       6.613   0.214   0.058  1.00  0.00           C  
HETATM   20  O5  UNL     1       7.995   0.411   0.021  1.00  0.00           O  
HETATM   21  C16 UNL     1       6.358  -1.193   0.494  1.00  0.00           C  
HETATM   22  O6  UNL     1       7.265  -1.529   1.494  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.924  -1.442   0.910  1.00  0.00           C  
HETATM   24  O7  UNL     1       4.969  -1.947   2.223  1.00  0.00           O  
HETATM   25  C18 UNL     1       1.305   1.445   0.475  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.105   1.260   0.873  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.787   0.251  -0.023  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.686   0.599  -1.482  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.309  -0.896  -0.450  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.104  -1.396  -1.602  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.512  -0.901  -1.326  1.00  0.00           C  
HETATM   32  C25 UNL     1      -6.395   0.069  -0.142  1.00  0.00           C  
HETATM   33  O8  UNL     1      -7.205   1.180  -0.332  1.00  0.00           O  
HETATM   34  H1  UNL     1      -3.833   1.314  -1.902  1.00  0.00           H  
HETATM   35  H2  UNL     1      -4.780   2.448  -0.922  1.00  0.00           H  
HETATM   36  H3  UNL     1      -5.599   1.349  -2.090  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.351   0.208   1.794  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.899   1.927   1.406  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.813   2.063  -0.109  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.477   1.761   1.613  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.225  -0.573   1.357  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.671  -0.345  -1.669  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.824  -2.793   0.063  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.459  -2.624  -1.658  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.616  -3.101   0.389  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.238  -2.590  -1.259  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.056  -1.154   1.308  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.195  -0.937  -1.487  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.829  -1.883  -0.127  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.771   0.531  -0.729  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.333   0.280  -0.166  1.00  0.00           H  
HETATM   52  H19 UNL     1       6.805   1.550   1.738  1.00  0.00           H  
HETATM   53  H20 UNL     1       7.057   2.545  -1.245  1.00  0.00           H  
HETATM   54  H21 UNL     1       6.252   0.410  -0.989  1.00  0.00           H  
HETATM   55  H22 UNL     1       8.495  -0.437   0.168  1.00  0.00           H  
HETATM   56  H23 UNL     1       6.578  -1.862  -0.379  1.00  0.00           H  
HETATM   57  H24 UNL     1       7.328  -0.853   2.211  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.429  -2.191   0.261  1.00  0.00           H  
HETATM   59  H26 UNL     1       4.435  -1.378   2.839  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.335   2.236  -0.332  1.00  0.00           H  
HETATM   61  H28 UNL     1       1.845   1.936   1.338  1.00  0.00           H  
HETATM   62  H29 UNL     1      -0.244   0.900   1.915  1.00  0.00           H  
HETATM   63  H30 UNL     1      -0.667   2.212   0.765  1.00  0.00           H  
HETATM   64  H31 UNL     1       0.311   1.058  -1.644  1.00  0.00           H  
HETATM   65  H32 UNL     1      -0.673  -0.357  -2.075  1.00  0.00           H  
HETATM   66  H33 UNL     1      -1.435   1.310  -1.834  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.554  -1.515   0.447  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.061  -2.486  -1.762  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.733  -0.856  -2.521  1.00  0.00           H  
HETATM   70  H37 UNL     1      -7.216  -1.709  -1.112  1.00  0.00           H  
HETATM   71  H38 UNL     1      -6.884  -0.272  -2.182  1.00  0.00           H  
HETATM   72  H39 UNL     1      -6.650  -0.501   0.753  1.00  0.00           H  
HETATM   73  H40 UNL     1      -8.161   0.937  -0.369  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   29   32
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   27   41
CONECT    6    7   29   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   27   47
CONECT   10   11   48   49
CONECT   11   12   25   50
CONECT   12   13
CONECT   13   14   23   51
CONECT   14   15
CONECT   15   16   19   52
CONECT   16   17   17   18
CONECT   18   53
CONECT   19   20   21   54
CONECT   20   55
CONECT   21   22   23   56
CONECT   22   57
CONECT   23   24   58
CONECT   24   59
CONECT   25   26   60   61
CONECT   26   27   62   63
CONECT   27   28
CONECT   28   64   65   66
CONECT   29   30   67
CONECT   30   31   68   69
CONECT   31   32   70   71
CONECT   32   33   72
CONECT   33   73
END

HMDB0010339
     RDKit          3D
3-alpha-Androstanediol glucuronide
 73 77  0  0  0  0  0  0  0  0999 V2000
   -4.7684    1.4053   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566    0.4586   -0.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3752    1.0321    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176    1.3182    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310    0.0347    0.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8424   -0.8035   -0.6518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2161   -2.1633   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -2.2470   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -1.0617    0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2899   -0.9254   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    0.2333    0.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8818   -0.1801    1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -0.1134    0.8860 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9282    0.7597    1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    1.2409    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    2.4056    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985    2.8084    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791    3.1138   -0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6127    0.2141    0.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9953    0.4111    0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.1927    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648   -1.5286    1.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241   -1.4417    0.9101 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9690   -1.9474    2.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    1.4450    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    1.2599    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    0.2506   -0.0230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6859    0.5991   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090   -0.8958   -0.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1042   -1.3964   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116   -0.9012   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3946    0.0694   -0.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2050    1.1795   -0.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    1.3142   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    2.4485   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989    1.3494   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    0.2081    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    1.9271    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    2.0626   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    1.7609    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -0.5732    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -0.3446   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -2.7926    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -2.6236   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -3.1006    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -2.5904   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -1.1537    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -0.9370   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -1.8825   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    0.5308   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    0.2804   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049    1.5504    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573    2.5447   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525    0.4099   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -0.4370    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -1.8619   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280   -0.8532    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -2.1915    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347   -1.3785    2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    2.2360   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    1.9359    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    0.8998    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    2.2118    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    1.0580   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -0.3567   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    1.3104   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -1.5149    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607   -2.4864   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -0.8563   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2164   -1.7092   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8843   -0.2719   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501   -0.5013    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1606    0.9374   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29  2  1  0
 32  2  1  0
 27  5  1  0
 27  9  1  0
 23 13  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  1
  6 42  1  6
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 11 50  1  6
 13 51  1  6
 15 52  1  0
 18 53  1  0
 19 54  1  6
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  1
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  1
 33 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17-Methyl-9a,13a,14a-morphinan-3-yl D-glucopyranosiduronic acid	HMDB
17-Methyl-9alpha,13alpha,14alpha-morphinan-3-yl D-glucopyranosiduronic acid	HMDB
Dextrorphan O-glucuronoside	HMDB
Androstane-3alpha,17beta-diol 3-D-glucuronide	HMDB
Androstane-3alpha,17beta-diol 3-delta-glucuronide	HMDB
Androstane-3,17-diol glucuronide	MeSH, HMDB
3 alpha-Diol g	MeSH, HMDB
5-alpha-Androstane-3 alpha,17 beta-diol glucuronide	MeSH, HMDB
Androstane-3,17-diol glucuronide, (3alpha,5beta,17beta)-isomer	MeSH, HMDB
3,17-Androstanediol glucuronide	MeSH, HMDB
3-Hydroxyandrostan-17-yl-glucopyranosiduronic acid	MeSH, HMDB
Androstane-3,17-diol glucuronide, (3beta,5alpha,17beta)-isomer	MeSH, HMDB
(3S,5R,6S)-3,4,5-Trihydroxy-6-{[(1S,2S,5R,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylate	Generator
3-alpha-Androstanediol glucuronide	MeSH
3-a-Androstanediol glucuronide	Generator
3-Α-androstanediol glucuronide	Generator

Chemical Formula

C₂₅H₄₀O₈

Average Molecular Weight

468.5803

Monoisotopic Molecular Weight

468.272318256

IUPAC Name

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

Traditional Name

3-α-androstanediol glucuronide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18?,19-,20+,21?,23-,24-,25-/m0/s1

InChI Key

GYNWSIBKBBWJJW-YMRFBRODSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Substituents

Morphinan
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Phenanthrene
Glucuronic acid or derivatives
Alkyl glycoside
Benzazocine
Glycosyl compound
O-glycosyl compound
Tetralin
Beta-hydroxy acid
Aralkylamine
Hydroxy acid
Monosaccharide
Fatty acyl
Pyran
Oxane
Piperidine
Benzenoid
Amino acid
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Tertiary aliphatic amine
Oxacycle
Acetal
Carboxylic acid derivative
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Alcohol
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Amine
Organic nitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0010339)

Biofluid or Excreta

Blood (HMDB: HMDB0010339)
Urine (HMDB: HMDB0010339)

Tissue substructure

Hepatic tissue (HMDB: HMDB0010339)

Organ

Liver (HMDB: HMDB0010339)
Kidney (HMDB: HMDB0010339)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010339)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010339)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010339)

Source

Endogenous

Endogenous (HMDB: HMDB0010339)

Animal

Animal (HMDB: HMDB0010339)

Exogenous

Food

Food (HMDB: HMDB0010339)

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: HMDB0010339)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0010339)

Cellular process

Cell signaling (HMDB: HMDB0010339)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0010339)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0010339)

Molecular messenger

Signaling molecule (HMDB: HMDB0010339)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010339)

Emulsifier (HMDB: HMDB0010339)

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	0.45 g/L	ALOGPS
logP	1.77	ALOGPS
logP	1.75	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	116.91 m³·mol⁻¹	ChemAxon
Polarizability	51.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]-	238.234	30932474
DeepCCS	[M+Na]+	212.007	30932474
AllCCS	[M+H]+	214.9	32859911
AllCCS	[M+H-H2O]+	213.4	32859911
AllCCS	[M+NH4]+	216.4	32859911
AllCCS	[M+Na]+	216.8	32859911
AllCCS	[M-H]-	203.6	32859911
AllCCS	[M+Na-2H]-	205.0	32859911
AllCCS	[M+HCOO]-	206.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-alpha-Androstanediol glucuronide,1TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O)C(O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3886.9	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O)C(O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3452.9	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O)C(O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4767.3	Standard polar	33892256
3-alpha-Androstanediol glucuronide,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3870.8	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3535.9	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4796.3	Standard polar	33892256
3-alpha-Androstanediol glucuronide,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3887.0	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3531.2	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4733.9	Standard polar	33892256
3-alpha-Androstanediol glucuronide,1TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3885.9	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3522.8	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4793.5	Standard polar	33892256
3-alpha-Androstanediol glucuronide,1TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3829.7	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3577.6	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4822.5	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3828.3	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3594.7	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4712.7	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #10	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3826.3	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #10	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3668.7	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #10	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4750.9	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #2	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3862.1	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #2	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3573.9	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #2	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4688.0	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #3	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3871.4	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #3	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3573.1	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #3	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4633.1	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #4	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O)C(O)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3876.8	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #4	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O)C(O)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3553.9	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #4	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O)C(O)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4685.5	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3832.4	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3669.3	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4748.2	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #6	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3868.7	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #6	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3632.2	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #6	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4676.5	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #7	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3871.2	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #7	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3635.2	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #7	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4724.4	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3830.6	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3667.0	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4690.9	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #9	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3874.0	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #9	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3618.5	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TMS,isomer #9	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4680.8	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3834.8	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3697.7	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4586.6	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #10	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3852.2	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #10	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3758.3	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #10	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4586.6	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #2	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3825.4	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #2	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3705.0	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #2	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4537.2	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #3	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3839.5	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #3	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3701.7	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #3	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4584.8	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #4	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3878.3	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #4	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3676.1	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #4	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4519.5	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #5	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3876.7	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #5	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3678.2	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #5	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4564.8	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #6	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3881.2	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #6	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3659.3	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #6	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4519.8	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #7	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3834.3	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #7	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3770.7	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #7	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4579.7	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3850.7	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3780.2	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4622.4	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #9	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3892.0	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #9	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3727.3	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TMS,isomer #9	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4563.5	Standard polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3838.3	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3786.9	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4360.9	Standard polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #2	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3852.5	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #2	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3796.9	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #2	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4403.7	Standard polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #3	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3853.2	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #3	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3774.6	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #3	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4366.8	Standard polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #4	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3878.4	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #4	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3748.1	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #4	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4341.4	Standard polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3850.0	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	3854.3	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,4TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2O	4401.2	Standard polar	33892256
3-alpha-Androstanediol glucuronide,5TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3848.2	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,5TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	3858.7	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,5TMS,isomer #1	C[C@]12CC[C@@H](O[C@H]3OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C)CC[C@@H]12	4150.2	Standard polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	4108.6	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	3735.4	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	4896.6	Standard polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C1O	4102.7	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C1O	3811.3	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C1O	4929.1	Standard polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1[C@H](O)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O	4125.6	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1[C@H](O)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O	3806.4	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1[C@H](O)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O	4878.1	Standard polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C(O)[C@H](O)C(C(=O)O)O[C@@H]1O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1	4114.3	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C(O)[C@H](O)C(C(=O)O)O[C@@H]1O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1	3800.8	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C(O)[C@H](O)C(C(=O)O)O[C@@H]1O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1	4924.3	Standard polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O	4081.8	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O	3852.6	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O	4947.0	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O	4277.3	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O	4087.9	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O	4878.8	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O	4291.1	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O	4165.2	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O	4919.7	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O)C1O	4287.8	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O)C1O	4060.3	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O)C1O	4860.0	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1[C@H](O)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@@H]1O	4318.2	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1[C@H](O)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@@H]1O	4057.2	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1[C@H](O)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@@H]1O	4816.3	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4303.4	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4045.5	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4853.7	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	4286.3	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	4165.8	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	4921.7	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4301.5	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4131.2	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4898.5	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O	4316.0	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O	4121.8	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O	4871.3	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	4297.2	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	4161.2	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	4878.7	Standard polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1[C@H](O)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4327.6	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1[C@H](O)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4112.6	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1[C@H](O)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4869.3	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O	4465.9	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O	4362.6	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O	4793.0	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	4487.8	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	4423.8	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	4816.9	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	4466.3	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	4366.8	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	4756.9	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	4457.2	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	4364.3	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	4796.3	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4482.5	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4337.6	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4773.2	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@@H]1O	4491.9	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@@H]1O	4333.0	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@@H]1O	4747.4	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1[C@H](O)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4507.1	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1[C@H](O)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4315.9	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1[C@H](O)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4743.6	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	4469.7	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	4451.8	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	4832.8	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4469.3	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4437.4	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4814.5	Standard polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4509.6	Semi standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4390.4	Standard non polar	33892256
3-alpha-Androstanediol glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1[C@H](O[Si](C)(C)C(C)(C)C)C(C(=O)O)O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4800.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-alpha-Androstanediol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ug0-4132900000-0bc546d56d6293b9fcf3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-alpha-Androstanediol glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-00xr-3405029000-7fb31a295ed378f2edcf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-alpha-Androstanediol 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 - 3-alpha-Androstanediol glucuronide 10V, Negative-QTOF	splash10-01bc-1160900000-9d71d7317d152fba5d86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-Androstanediol glucuronide 20V, Negative-QTOF	splash10-00dl-1290300000-7f46ecf0d6e040be76ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-Androstanediol glucuronide 40V, Negative-QTOF	splash10-0006-3190000000-9ffaff29eb395b5bb61d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-Androstanediol glucuronide 10V, Negative-QTOF	splash10-014i-0000900000-c41d4bc10932b62a1eec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-Androstanediol glucuronide 20V, Negative-QTOF	splash10-014i-2221900000-85e2ee343d862c76be90	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-Androstanediol glucuronide 40V, Negative-QTOF	splash10-0abi-9243100000-826ed7e7dc561ef6cb76	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-Androstanediol glucuronide 10V, Positive-QTOF	splash10-0fvl-0090600000-c23895c57f9e6efc3831	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-Androstanediol glucuronide 20V, Positive-QTOF	splash10-004l-0190000000-0ff1cc081b770a48292f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-Androstanediol glucuronide 40V, Positive-QTOF	splash10-01ta-0590000000-9cafc36a711636e7d84c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-Androstanediol glucuronide 10V, Positive-QTOF	splash10-014i-0010900000-f00f8e0d5befb993dec0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-Androstanediol glucuronide 20V, Positive-QTOF	splash10-0a6r-1892300000-87689c41c4589227c1d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-Androstanediol glucuronide 40V, Positive-QTOF	splash10-0a4j-1914100000-f49edf2061e78a78bf4e	2021-09-24	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

FDB027493

KNApSAcK ID

Not Available

Chemspider ID

21865145

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24883428

PDB ID

Not Available

ChEBI ID

32645

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 3-alpha-Androstanediol glucuronide (HMDB0010339)

MOL for HMDB0010339 (3-alpha-Androstanediol glucuronide)

3D MOL for HMDB0010339 (3-alpha-Androstanediol glucuronide)

3D SDF for HMDB0010339 (3-alpha-Androstanediol glucuronide)

3D-SDF for HMDB0010339 (3-alpha-Androstanediol glucuronide)

PDB for HMDB0010339 (3-alpha-Androstanediol glucuronide)

3D PDB for HMDB0010339 (3-alpha-Androstanediol glucuronide)

SMILES for HMDB0010339 (3-alpha-Androstanediol glucuronide)

INCHI for HMDB0010339 (3-alpha-Androstanediol glucuronide)

Structure for HMDB0010339 (3-alpha-Androstanediol glucuronide)

3D Structure for HMDB0010339 (3-alpha-Androstanediol glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes