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

enzymes (19) Show 19 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-16 08:20:34 UTC

Update Date

2021-09-14 15:19:50 UTC

HMDB ID

HMDB0010351

Secondary Accession Numbers

HMDB10351

Metabolite Identification

Common Name

11-beta-Hydroxyandrosterone-3-glucuronide

Description

11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.

Structure

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


  Mrv0541 02241200512D          

 38 42  0  0  1  0            999 V2000
   18.6086   -3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3028   -6.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7888   -3.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8738   -6.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3092   -5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8835   -4.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4513   -5.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4418   -7.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7321   -6.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3231   -5.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5723   -5.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0375   -5.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7520   -5.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5657   -6.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7520   -4.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3231   -4.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0508   -6.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0375   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3099   -6.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8077   -5.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5326   -5.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940   -6.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5787   -4.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5326   -4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0257   -5.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0188   -6.3605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0140   -4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7520   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5900   -6.3550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5931   -5.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8802   -5.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1610   -6.3494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1642   -5.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4450   -6.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0332   -4.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7619   -5.8848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3457   -5.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5620   -7.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
 26  2  1  6  0  0  0
 29  2  1  6  0  0  0
  3 24  2  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
 30  5  1  1  0  0  0
 31  6  1  6  0  0  0
 33  7  1  1  0  0  0
  8 34  1  0  0  0  0
  9 34  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 28  1  1  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  6  0  0  0
 12 35  1  1  0  0  0
 13 36  1  6  0  0  0
 10 37  1  6  0  0  0
 14 38  1  6  0  0  0
M  END

HMDB0010351
     RDKit          3D
11-beta-Hydroxyandrosterone-3-glucuronide
 72 76  0  0  0  0  0  0  0  0999 V2000
    5.8096    1.2906   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2649   -0.0548   -0.5154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4377   -0.0573   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    0.6336   -1.5073 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4149    1.9316   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -0.0262   -0.3718 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2271    0.1253    0.8551 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5355   -0.3207    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    0.4881    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    0.0032    1.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0581    0.3950    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -0.1132    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0097   -0.8250    0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -0.3416   -0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9485    0.0902    1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    0.5803    0.7469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2881   -0.1539    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4773    0.1882    1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9947   -1.2105    2.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4917    0.6748   -0.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0558    1.9009   -1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -0.4897   -1.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0978   -1.3188   -1.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -1.3262   -0.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3682   -2.0724   -1.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -0.9825   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -0.1934   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    0.4331   -0.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9216    1.9267   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -0.6925    0.6036 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4368   -0.8145    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623   -1.3249    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.0050   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765   -1.4343   -1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735    1.7109    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197    1.2528    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    2.0446   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.1053   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594    0.5084   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    0.6476   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    2.4559   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -1.1215   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.2181    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470   -1.3952    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799    0.0244    2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7402    0.3249    3.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -1.1045    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2388    1.6316    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7016    2.6090   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396   -0.1742   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6255   -1.9533   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388   -2.6316   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -1.2253   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3513    0.5804   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -0.8632   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    2.1000   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    2.3320   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    2.4971    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -1.6885    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411   -1.6391    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572    0.1259    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283   -0.7696    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8412   -2.3963    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
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  4  6  1  0
  6  7  1  0
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 30  2  1  0
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 30 68  1  6
 31 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
M  END


  Mrv0541 02241200512D          

 38 42  0  0  1  0            999 V2000
   18.6086   -3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3028   -6.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7888   -3.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8738   -6.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3092   -5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8835   -4.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4513   -5.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4418   -7.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7321   -6.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3231   -5.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5723   -5.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0375   -5.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.1610   -6.3494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1642   -5.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.3457   -5.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5620   -7.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 28  1  1  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  6  0  0  0
 12 35  1  1  0  0  0
 13 36  1  6  0  0  0
 10 37  1  6  0  0  0
 14 38  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0010351

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-15,17-21,23,26,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1

> <INCHI_KEY>
BRPLOVMHAFXVOQ-HUMIJZDLSA-N

> <FORMULA>
C25H38O9

> <MOLECULAR_WEIGHT>
482.5638

> <EXACT_MASS>
482.251582814

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35359361170126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.007958631999999

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.226673624590276

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.467244188414018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8471749998294396

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
117.68209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010351
     RDKit          3D
11-beta-Hydroxyandrosterone-3-glucuronide
 72 76  0  0  0  0  0  0  0  0999 V2000
    5.8096    1.2906   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2649   -0.0548   -0.5154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4377   -0.0573   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    0.6336   -1.5073 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4149    1.9316   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -0.0262   -0.3718 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2271    0.1253    0.8551 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5355   -0.3207    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    0.4881    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    0.0032    1.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0581    0.3950    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -0.1132    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0097   -0.8250    0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -0.3416   -0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9485    0.0902    1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    0.5803    0.7469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2881   -0.1539    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4773    0.1882    1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9947   -1.2105    2.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4917    0.6748   -0.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0558    1.9009   -1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -0.4897   -1.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0978   -1.3188   -1.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -1.3262   -0.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3682   -2.0724   -1.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -0.9825   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -0.1934   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    0.4331   -0.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9216    1.9267   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -0.6925    0.6036 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4368   -0.8145    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623   -1.3249    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.0050   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765   -1.4343   -1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735    1.7109    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197    1.2528    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    2.0446   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.1053   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594    0.5084   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    0.6476   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    2.4559   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -1.1215   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.2181    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470   -1.3952    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799    0.0244    2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    1.5641    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    0.3249    3.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -1.1045    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.0347    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    1.5182    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    0.7800   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    0.6011   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388    1.6316    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2605   -2.1720    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6174    0.7369   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7016    2.6090   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396   -0.1742   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9983   -1.0289   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -1.9533   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388   -2.6316   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -1.2253   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -1.9338   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    0.5804   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -0.8632   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    2.1000   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    2.3320   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    2.4971    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -1.6885    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411   -1.6391    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572    0.1259    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283   -0.7696    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8412   -2.3963    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  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  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 30  2  1  0
 33  2  1  0
 28  6  1  0
 28 10  1  0
 24 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  6 42  1  6
  7 43  1  1
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 12 51  1  6
 14 52  1  6
 16 53  1  1
 19 54  1  0
 20 55  1  1
 21 56  1  0
 22 57  1  6
 23 58  1  0
 24 59  1  1
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  6
 31 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      34.736  -7.167   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.432 -12.638   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      40.672  -6.004   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      27.764 -12.627   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.444  -9.558   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.783  -8.007   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      25.109  -9.537   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.091 -14.157   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.767 -11.842   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      36.070  -9.477   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.668 -10.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.403 -10.247   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.737  -9.477   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.656 -11.862   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.737  -7.937   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.070  -7.937   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.428 -11.851   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.403  -7.167   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.045 -12.664   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.241  -9.389   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.194  -9.946   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.215 -12.708   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.680  -8.718   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.194  -7.468   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.781 -10.202   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.768 -11.873   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.093  -8.707   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.737  -6.397   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.101 -11.863   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.107 -10.323   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.776  -9.547   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.434 -11.852   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.440 -10.312   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.097 -12.617   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      37.395  -8.495   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      38.756 -10.985   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      36.112 -11.062   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      34.649 -13.808   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   26   29                                                       
CONECT    3   24                                                            
CONECT    4   29   32                                                       
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   33                                                            
CONECT    8   34                                                            
CONECT    9   34                                                            
CONECT   10   11   12   16   37                                             
CONECT   11   10   14   20   23                                             
CONECT   12   10   13   17   35                                             
CONECT   13   12   15   21   36                                             
CONECT   14   11   19   22   38                                             
CONECT   15   13   18   24   28                                             
CONECT   16    1   10   18                                                  
CONECT   17   12   19                                                       
CONECT   18   15   16                                                       
CONECT   19   14   17                                                       
CONECT   20   11   25                                                       
CONECT   21   13   27                                                       
CONECT   22   14   26                                                       
CONECT   23   11                                                            
CONECT   24    3   15   27                                                  
CONECT   25   20   26                                                       
CONECT   26    2   22   25                                                  
CONECT   27   21   24                                                       
CONECT   28   15                                                            
CONECT   29    2    4   30                                                  
CONECT   30    5   29   31                                                  
CONECT   31    6   30   33                                                  
CONECT   32    4   33   34                                                  
CONECT   33    7   31   32                                                  
CONECT   34    8    9   32                                                  
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   10                                                            
CONECT   38   14                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0010351
HETATM    1  C1  UNL     1       5.810   1.291  -0.131  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.265  -0.055  -0.515  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.438  -0.057  -1.748  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.122   0.634  -1.507  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.415   1.932  -1.075  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.363  -0.026  -0.372  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.227   0.125   0.855  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.535  -0.321   2.119  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.258   0.488   2.215  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.387   0.003   1.065  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.058   0.395   1.276  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.886  -0.113   0.165  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.010  -0.825   0.476  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.194  -0.342  -0.024  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.949   0.090   1.070  1.00  0.00           O  
HETATM   16  C13 UNL     1      -6.181   0.580   0.747  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.288  -0.154   1.404  1.00  0.00           C  
HETATM   18  O4  UNL     1      -8.477   0.188   1.206  1.00  0.00           O  
HETATM   19  O5  UNL     1      -6.995  -1.211   2.230  1.00  0.00           O  
HETATM   20  C15 UNL     1      -6.492   0.675  -0.705  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.056   1.901  -1.262  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.071  -0.490  -1.539  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.098  -1.319  -1.930  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.047  -1.326  -0.760  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.368  -2.072  -1.704  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.043  -0.982  -0.765  1.00  0.00           C  
HETATM   27  C19 UNL     1       0.115  -0.193  -1.336  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.963   0.433  -0.239  1.00  0.00           C  
HETATM   29  C21 UNL     1       0.922   1.927  -0.450  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.430  -0.693   0.604  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.437  -0.815   1.684  1.00  0.00           C  
HETATM   32  C24 UNL     1       6.662  -1.325   0.906  1.00  0.00           C  
HETATM   33  C25 UNL     1       6.393  -1.005  -0.512  1.00  0.00           C  
HETATM   34  O9  UNL     1       6.976  -1.434  -1.467  1.00  0.00           O  
HETATM   35  H1  UNL     1       5.374   1.711   0.797  1.00  0.00           H  
HETATM   36  H2  UNL     1       6.920   1.253   0.084  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.743   2.045  -0.964  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.291  -1.105  -2.082  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.959   0.508  -2.560  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.539   0.648  -2.449  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.583   2.456  -1.917  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.339  -1.121  -0.629  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.410   1.218   0.968  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.347  -1.395   2.171  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.180   0.024   2.971  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.511   1.564   2.109  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.740   0.325   3.179  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.427  -1.105   1.106  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.340   0.035   2.283  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.061   1.518   1.361  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.155   0.780  -0.477  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.046   0.601  -0.632  1.00  0.00           H  
HETATM   53  H19 UNL     1      -6.239   1.632   1.156  1.00  0.00           H  
HETATM   54  H20 UNL     1      -7.261  -2.172   2.002  1.00  0.00           H  
HETATM   55  H21 UNL     1      -7.617   0.737  -0.802  1.00  0.00           H  
HETATM   56  H22 UNL     1      -6.702   2.609  -1.032  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.540  -0.174  -2.476  1.00  0.00           H  
HETATM   58  H24 UNL     1      -7.998  -1.029  -1.628  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.625  -1.953  -0.048  1.00  0.00           H  
HETATM   60  H26 UNL     1      -5.039  -2.632  -2.167  1.00  0.00           H  
HETATM   61  H27 UNL     1      -1.705  -1.225  -1.638  1.00  0.00           H  
HETATM   62  H28 UNL     1      -0.756  -1.934  -0.325  1.00  0.00           H  
HETATM   63  H29 UNL     1      -0.351   0.580  -1.996  1.00  0.00           H  
HETATM   64  H30 UNL     1       0.698  -0.863  -1.965  1.00  0.00           H  
HETATM   65  H31 UNL     1       1.129   2.100  -1.530  1.00  0.00           H  
HETATM   66  H32 UNL     1      -0.122   2.332  -0.298  1.00  0.00           H  
HETATM   67  H33 UNL     1       1.561   2.497   0.228  1.00  0.00           H  
HETATM   68  H34 UNL     1       4.132  -1.688   0.245  1.00  0.00           H  
HETATM   69  H35 UNL     1       5.141  -1.639   2.365  1.00  0.00           H  
HETATM   70  H36 UNL     1       5.657   0.126   2.202  1.00  0.00           H  
HETATM   71  H37 UNL     1       7.528  -0.770   1.314  1.00  0.00           H  
HETATM   72  H38 UNL     1       6.841  -2.396   1.091  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   30   33
CONECT    3    4   38   39
CONECT    4    5    6   40
CONECT    5   41
CONECT    6    7   28   42
CONECT    7    8   30   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   28   48
CONECT   11   12   49   50
CONECT   12   13   26   51
CONECT   13   14
CONECT   14   15   24   52
CONECT   15   16
CONECT   16   17   20   53
CONECT   17   18   18   19
CONECT   19   54
CONECT   20   21   22   55
CONECT   21   56
CONECT   22   23   24   57
CONECT   23   58
CONECT   24   25   59
CONECT   25   60
CONECT   26   27   61   62
CONECT   27   28   63   64
CONECT   28   29
CONECT   29   65   66   67
CONECT   30   31   68
CONECT   31   32   69   70
CONECT   32   33   71   72
CONECT   33   34   34
END

HMDB0010351
     RDKit          3D
11-beta-Hydroxyandrosterone-3-glucuronide
 72 76  0  0  0  0  0  0  0  0999 V2000
    5.8096    1.2906   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2649   -0.0548   -0.5154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4377   -0.0573   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    0.6336   -1.5073 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4149    1.9316   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -0.0262   -0.3718 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2271    0.1253    0.8551 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5355   -0.3207    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    0.4881    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    0.0032    1.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0581    0.3950    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -0.1132    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0097   -0.8250    0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -0.3416   -0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9485    0.0902    1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    0.5803    0.7469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2881   -0.1539    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4773    0.1882    1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9947   -1.2105    2.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4917    0.6748   -0.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0558    1.9009   -1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -0.4897   -1.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0978   -1.3188   -1.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -1.3262   -0.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3682   -2.0724   -1.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -0.9825   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -0.1934   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    0.4331   -0.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9216    1.9267   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -0.6925    0.6036 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4368   -0.8145    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623   -1.3249    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.0050   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765   -1.4343   -1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735    1.7109    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197    1.2528    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    2.0446   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.1053   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594    0.5084   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    0.6476   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    2.4559   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -1.1215   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.2181    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470   -1.3952    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799    0.0244    2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    1.5641    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    0.3249    3.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -1.1045    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.0347    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    1.5182    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    0.7800   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    0.6011   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388    1.6316    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2605   -2.1720    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6174    0.7369   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7016    2.6090   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396   -0.1742   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9983   -1.0289   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -1.9533   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388   -2.6316   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -1.2253   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -1.9338   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    0.5804   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -0.8632   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    2.1000   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    2.3320   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    2.4971    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -1.6885    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411   -1.6391    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572    0.1259    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283   -0.7696    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8412   -2.3963    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  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  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 30  2  1  0
 33  2  1  0
 28  6  1  0
 28 10  1  0
 24 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  6 42  1  6
  7 43  1  1
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 12 51  1  6
 14 52  1  6
 16 53  1  1
 19 54  1  0
 20 55  1  1
 21 56  1  0
 22 57  1  6
 23 58  1  0
 24 59  1  1
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  6
 31 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-b-Hydroxyandrosterone-3-glucuronide	Generator
11-Β-hydroxyandrosterone-3-glucuronide	Generator
11-beta-Hydroxyetiocholanolone-3-glucuronide	HMDB
11beta-Hydroxyandrosterone 3-glucuronide	HMDB

Chemical Formula

C₂₅H₃₈O₉

Average Molecular Weight

482.5638

Monoisotopic Molecular Weight

482.251582814

IUPAC Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H38O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-15,17-21,23,26,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1

InChI Key

BRPLOVMHAFXVOQ-HUMIJZDLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Steroid-glucuronide-skeleton
Androstane-skeleton
17-oxosteroid
Oxosteroid
Hydroxysteroid
11-beta-hydroxysteroid
11-hydroxysteroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Pyran
Monosaccharide
Oxane
Hydroxy acid
Cyclic alcohol
Ketone
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 10624837)

Urine (HMDB: HMDB0010351)

Non-excretory biofluid

Blood (HMDB: HMDB0010351)

Cellular substructure

Tissue substructure

Hepatic tissue (HMDB: HMDB0010351)

Organ

Liver (HMDB: HMDB0010351)
Kidney (HMDB: HMDB0010351)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010351)

Source

Endogenous

Endogenous (HMDB: HMDB0010351)

Animal

Animal (HMDB: HMDB0010351)

Exogenous

Food

Food (HMDB: HMDB0010351)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0010351)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0010351)

Cellular process

Cell signaling (HMDB: HMDB0010351)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0010351)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0010351)

Molecular messenger

Signaling molecule (HMDB: HMDB0010351)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010351)

Emulsifier (HMDB: HMDB0010351)

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	0.78 g/L	ALOGPS
logP	0.8	ALOGPS
logP	1.01	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	117.68 m³·mol⁻¹	ChemAxon
Polarizability	50.35 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]-	224.468	30932474
DeepCCS	[M+Na]+	198.426	30932474
AllCCS	[M+H]+	215.3	32859911
AllCCS	[M+H-H2O]+	213.8	32859911
AllCCS	[M+NH4]+	216.7	32859911
AllCCS	[M+Na]+	217.1	32859911
AllCCS	[M-H]-	206.3	32859911
AllCCS	[M+Na-2H]-	207.6	32859911
AllCCS	[M+HCOO]-	209.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-beta-Hydroxyandrosterone-3-glucuronide	[H][C@@]12CCC(=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3453.8	Standard polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide	[H][C@@]12CCC(=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3901.3	Standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide	[H][C@@]12CCC(=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4164.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-beta-Hydroxyandrosterone-3-glucuronide,1TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3826.6	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TMS,isomer #2	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3901.8	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TMS,isomer #3	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3916.3	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TMS,isomer #4	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3909.7	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TMS,isomer #5	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3865.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TMS,isomer #6	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3817.3	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3759.3	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #10	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3840.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #11	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3878.0	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #12	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3742.8	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #13	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3838.4	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #14	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3736.8	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #15	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3716.9	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3780.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3793.0	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #4	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3788.0	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3632.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #6	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3838.8	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #7	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3874.0	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #8	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3882.3	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #9	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3739.9	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3769.7	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #10	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3609.3	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #11	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3815.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #12	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3825.9	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #13	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3694.1	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #14	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3857.9	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #15	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3705.0	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #16	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3701.4	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #17	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3830.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #18	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3674.8	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #19	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3707.8	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3768.7	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #20	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3680.8	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3772.7	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #4	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3601.7	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3794.9	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #6	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3798.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #7	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3620.0	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #8	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3800.8	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #9	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3617.3	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3789.7	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #10	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3627.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #11	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3817.0	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #12	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3664.0	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #13	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3654.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #14	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3692.6	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #15	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3664.4	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3789.9	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3606.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #4	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3802.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3598.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #6	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3591.3	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #7	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3810.9	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #8	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3631.9	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #9	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3615.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,5TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3789.1	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,5TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3604.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,5TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3592.0	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,5TMS,isomer #4	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3614.1	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,5TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3628.0	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,5TMS,isomer #6	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3641.9	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@H]12	4068.1	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@H]1O	4146.3	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@@H]1O	4162.7	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)C[C@H](O)[C@@H]32)C1	4155.3	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O	4144.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	4040.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O	4236.4	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4328.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4339.8	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	4211.8	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4342.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	4222.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O	4196.9	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@H]12	4244.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)CC[C@]3(C)[C@@H]12	4256.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	4262.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	4096.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4326.9	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4344.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4326.4	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	4211.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4437.1	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	4289.9	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4520.1	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4508.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4382.0	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4528.7	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	4383.9	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	4371.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4520.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4362.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	4382.5	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]43)C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4427.8	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4384.7	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4423.3	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O	4266.8	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)CC[C@]3(C)[C@@H]12	4434.3	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	4449.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	4282.8	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	4449.2	Semi standard non polar	33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	4285.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-5166900000-1e212ab9bb5b79bfa95d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-001i-2345309000-7c3860d535b84274d277	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-beta-Hydroxyandrosterone-3-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 - 11-beta-Hydroxyandrosterone-3-glucuronide 10V, Positive-QTOF	splash10-05n0-0073900000-b4eece237d59e01b1013	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 20V, Positive-QTOF	splash10-052r-0192100000-5fa964412c4e3d22cb07	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 40V, Positive-QTOF	splash10-0550-1390000000-c0320d0ed217724bac53	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 10V, Negative-QTOF	splash10-0540-1133900000-cdf889d6ecaf19ef4d63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 20V, Negative-QTOF	splash10-052r-2498500000-3ea01f116edd493e4bf4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 40V, Negative-QTOF	splash10-0a4i-8279000000-a120059b6d351d0d5d71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 10V, Negative-QTOF	splash10-001i-0000900000-592ee55c12fde0c8dd62	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 20V, Negative-QTOF	splash10-0a59-4104900000-dbed456c27ed5e840538	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 40V, Negative-QTOF	splash10-0a4i-9014300000-8d3d7c4d3ac15aa9185b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 10V, Positive-QTOF	splash10-001i-0000900000-259ebd1e988284252a17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 20V, Positive-QTOF	splash10-000i-1293600000-df3dbb4d66a047335517	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 40V, Positive-QTOF	splash10-0002-4927200000-949d2f07972fd55e3aec	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	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	22624806	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Not Available	22624806	details
Urine	Detected and Quantified	0.17 - 0.25 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	10624837	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

FDB027503

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

2198

Food Biomarker Ontology

Not Available

VMH ID

6HOXMELATN

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 11-beta-Hydroxyandrosterone-3-glucuronide (HMDB0010351)

MOL for HMDB0010351 (11-beta-Hydroxyandrosterone-3-glucuronide)

3D MOL for HMDB0010351 (11-beta-Hydroxyandrosterone-3-glucuronide)

3D SDF for HMDB0010351 (11-beta-Hydroxyandrosterone-3-glucuronide)

3D-SDF for HMDB0010351 (11-beta-Hydroxyandrosterone-3-glucuronide)

PDB for HMDB0010351 (11-beta-Hydroxyandrosterone-3-glucuronide)

3D PDB for HMDB0010351 (11-beta-Hydroxyandrosterone-3-glucuronide)

SMILES for HMDB0010351 (11-beta-Hydroxyandrosterone-3-glucuronide)

INCHI for HMDB0010351 (11-beta-Hydroxyandrosterone-3-glucuronide)

Structure for HMDB0010351 (11-beta-Hydroxyandrosterone-3-glucuronide)

3D Structure for HMDB0010351 (11-beta-Hydroxyandrosterone-3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes