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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

2008-09-16 08:43:40 UTC

Update Date

2021-09-14 15:19:50 UTC

HMDB ID

HMDB0010365

Secondary Accession Numbers

HMDB10365

Metabolite Identification

Common Name

3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide

Description

3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide is a natural human metabolite of 3-alpha-hydroxy-5-alpha-androstane-17-one 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 02241200522D          

 37 41  0  0  1  0            999 V2000
   16.1376   -6.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6237   -3.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4279   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7055   -7.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2798   -6.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2861   -5.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0053   -3.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4343   -3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1578   -5.0864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4071   -5.5045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8723   -5.4989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5868   -5.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4005   -6.3638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5868   -4.2614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1578   -4.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8855   -6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1447   -6.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8723   -3.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6425   -5.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3673   -5.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6288   -6.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4134   -4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3673   -4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8605   -5.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8536   -6.3697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8488   -4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868   -3.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247   -6.3643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7087   -6.7740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9958   -6.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7150   -5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9990   -5.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7182   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2151   -6.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8772   -4.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6609   -5.7837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4032   -7.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  6  0  0  0
 28  1  1  6  0  0  0
  2 23  2  0  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
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  9 15  1  0  0  0  0
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 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 37  1  6  0  0  0
 14 18  1  0  0  0  0
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 19 24  1  0  0  0  0
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 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

HMDB0010365
     RDKit          3D
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide
 71 75  0  0  0  0  0  0  0  0999 V2000
    5.1864   -0.9283   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -0.1808    0.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3913    2.3331   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2721    1.0071    0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.8463   -1.5296    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2252   -1.8401    2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7830   -0.8258   -0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0892   -0.2619    0.1346 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8373    1.4354   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    0.2429    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   -0.2863    1.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -2.0149   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.6281   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151   -0.9004   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1470   -1.9654    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -1.5850    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -2.0326    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    0.5912    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    0.7438   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933    3.0378   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    2.7567    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1516    1.7406   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    3.0001   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174    2.2263    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    1.0380   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
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 31 70  1  0
 31 71  1  0
M  END


  Mrv0541 02241200522D          

 37 41  0  0  1  0            999 V2000
   16.1376   -6.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6237   -3.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4279   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7055   -7.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2798   -6.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2861   -5.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0053   -3.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4343   -3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1578   -5.0864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4071   -5.5045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8723   -5.4989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 36  1  6  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 37  1  6  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  1  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  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>
HMDB0010365

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC(=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/C25H38O8/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/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18?,19-,20+,21?,23-,24-,25-/m0/s1

> <INCHI_KEY>
VFUIRAVTUVCQTF-YJBBFZLGSA-N

> <FORMULA>
C25H38O8

> <MOLECULAR_WEIGHT>
466.5644

> <EXACT_MASS>
466.256668192

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
50.4540404679514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.3167234289999996

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227618824082947

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4672441884156613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68649922655017

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
116.08959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010365
     RDKit          3D
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide
 71 75  0  0  0  0  0  0  0  0999 V2000
    5.1864   -0.9283   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -0.1808    0.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6642   -0.9741    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -1.1965    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.0429    0.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1392    0.9920   -0.1908 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3913    2.3331   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    2.1533   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    1.0071    0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9628    0.7155   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -0.3245   -0.0444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9586    0.3092    0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910   -0.2807   -0.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8816   -0.6820    0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -1.5296    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5814   -2.1625    1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5033   -2.9709    1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252   -1.8401    2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7830   -0.8258   -0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0282   -0.7372    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504    0.5529   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8854    0.8488   -2.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775    0.7578   -0.8728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5804    2.0037   -0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -0.9117    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -1.2568    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -0.2619    0.1346 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1762   -0.8665   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    1.1685    0.1658 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4133    1.9076   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373    1.4354   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    0.2429    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   -0.2863    1.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -2.0149   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.6281   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151   -0.9004   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746   -0.4207    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -1.9654    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -1.5850    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -2.0326    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    0.5912    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    0.7438   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933    3.0378   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    2.7567    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    2.0799   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    3.0823   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    1.2175    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    1.6961   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    0.3831   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -1.1778   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -1.1243   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -2.3615   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3382   -0.8850    3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9493   -1.4615   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0248    0.1349    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362    1.2892   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768    0.6615   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    0.7849   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4534    1.8430    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.2758    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -1.8678    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -2.2939    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -1.3368    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -1.4253   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -0.1220   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -1.6462   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.6033    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    1.7406   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    3.0001   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174    2.2263    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    1.0380   -1.3994 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  2  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
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      30.124 -12.655   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      40.364  -6.021   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.799 -10.340   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      27.450 -14.185   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.789 -12.634   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      24.801  -9.555   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      26.143  -7.250   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      28.811  -7.260   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      35.761  -9.495   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.360 -10.275   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.095 -10.265   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.429  -9.495   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.348 -11.879   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.429  -7.955   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.761  -7.955   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.120 -11.868   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.737 -12.681   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.095  -7.185   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.933  -9.406   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.886  -9.964   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.907 -12.725   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.372  -8.735   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.886  -7.485   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.473 -10.219   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.460 -11.890   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.784  -8.725   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.429  -6.415   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.793 -11.880   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.456 -12.645   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.125 -11.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.468  -9.565   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.131 -10.330   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.474  -8.025   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      35.868 -11.253   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      37.104  -8.523   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      38.567 -10.796   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      34.353 -13.188   0.000  0.00  0.00           H+0
CONECT    1   25   28                                                       
CONECT    2   23                                                            
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   13   19   22                                             
CONECT   11    9   12   16   35                                             
CONECT   12   11   14   20   36                                             
CONECT   13   10   17   21   37                                             
CONECT   14   12   18   23   27                                             
CONECT   15    9   18                                                       
CONECT   16   11   17                                                       
CONECT   17   13   16                                                       
CONECT   18   14   15                                                       
CONECT   19   10   24                                                       
CONECT   20   12   26                                                       
CONECT   21   13   25                                                       
CONECT   22   10                                                            
CONECT   23    2   14   26                                                  
CONECT   24   19   25                                                       
CONECT   25    1   21   24                                                  
CONECT   26   20   23                                                       
CONECT   27   14                                                            
CONECT   28    1    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   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0010365
HETATM    1  C1  UNL     1       5.186  -0.928  -1.096  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.246  -0.181   0.190  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.664  -0.974   1.300  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.211  -1.197   1.052  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.447   0.043   0.719  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.139   0.992  -0.191  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.391   2.333  -0.075  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.986   2.153  -0.538  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.272   1.007   0.117  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.963   0.715  -0.740  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.777  -0.324  -0.044  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.959   0.309   0.401  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.091  -0.281  -0.115  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.882  -0.682   0.969  1.00  0.00           O  
HETATM   15  C13 UNL     1      -5.846  -1.530   0.489  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.581  -2.163   1.608  1.00  0.00           C  
HETATM   17  O3  UNL     1      -7.503  -2.971   1.330  1.00  0.00           O  
HETATM   18  O4  UNL     1      -6.225  -1.840   2.905  1.00  0.00           O  
HETATM   19  C15 UNL     1      -6.783  -0.826  -0.458  1.00  0.00           C  
HETATM   20  O5  UNL     1      -8.028  -0.737   0.189  1.00  0.00           O  
HETATM   21  C16 UNL     1      -6.350   0.553  -0.820  1.00  0.00           C  
HETATM   22  O6  UNL     1      -6.885   0.849  -2.088  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.878   0.758  -0.873  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.580   2.004  -0.296  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.118  -0.912   1.157  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.323  -1.257   0.983  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.089  -0.262   0.135  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.176  -0.866  -1.254  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.570   1.168   0.166  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.413   1.908  -0.805  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.837   1.435  -0.480  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.654   0.243   0.427  1.00  0.00           C  
HETATM   33  O8  UNL     1       7.416  -0.286   1.181  1.00  0.00           O  
HETATM   34  H1  UNL     1       5.378  -2.015  -0.853  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.029  -0.628  -1.757  1.00  0.00           H  
HETATM   36  H3  UNL     1       4.215  -0.900  -1.589  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.775  -0.421   2.262  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.147  -1.965   1.425  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.781  -1.585   2.024  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.079  -2.033   0.340  1.00  0.00           H  
HETATM   41  H8  UNL     1       2.234   0.591   1.685  1.00  0.00           H  
HETATM   42  H9  UNL     1       3.073   0.744  -1.270  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.893   3.038  -0.771  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.471   2.757   0.929  1.00  0.00           H  
HETATM   45  H12 UNL     1       0.922   2.080  -1.641  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.421   3.082  -0.268  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.094   1.217   1.130  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.497   1.696  -0.845  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.700   0.383  -1.745  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.040  -1.178  -0.729  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.811  -1.124  -0.767  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.328  -2.362  -0.066  1.00  0.00           H  
HETATM   53  H20 UNL     1      -6.338  -0.885   3.221  1.00  0.00           H  
HETATM   54  H21 UNL     1      -6.949  -1.461  -1.351  1.00  0.00           H  
HETATM   55  H22 UNL     1      -8.025   0.135   0.686  1.00  0.00           H  
HETATM   56  H23 UNL     1      -6.836   1.289  -0.117  1.00  0.00           H  
HETATM   57  H24 UNL     1      -6.177   0.662  -2.778  1.00  0.00           H  
HETATM   58  H25 UNL     1      -4.478   0.785  -1.911  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.453   1.843   0.683  1.00  0.00           H  
HETATM   60  H27 UNL     1      -1.237  -0.276   2.065  1.00  0.00           H  
HETATM   61  H28 UNL     1      -1.663  -1.868   1.404  1.00  0.00           H  
HETATM   62  H29 UNL     1       0.392  -2.294   0.568  1.00  0.00           H  
HETATM   63  H30 UNL     1       0.760  -1.337   2.021  1.00  0.00           H  
HETATM   64  H31 UNL     1       0.223  -1.425  -1.487  1.00  0.00           H  
HETATM   65  H32 UNL     1       1.398  -0.122  -2.037  1.00  0.00           H  
HETATM   66  H33 UNL     1       1.961  -1.646  -1.313  1.00  0.00           H  
HETATM   67  H34 UNL     1       4.648   1.603   1.183  1.00  0.00           H  
HETATM   68  H35 UNL     1       5.152   1.741  -1.848  1.00  0.00           H  
HETATM   69  H36 UNL     1       5.371   3.000  -0.536  1.00  0.00           H  
HETATM   70  H37 UNL     1       7.417   2.226   0.013  1.00  0.00           H  
HETATM   71  H38 UNL     1       7.314   1.038  -1.399  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   33
END

HMDB0010365
     RDKit          3D
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide
 71 75  0  0  0  0  0  0  0  0999 V2000
    5.1864   -0.9283   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -0.1808    0.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6642   -0.9741    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -1.1965    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.0429    0.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1392    0.9920   -0.1908 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3913    2.3331   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    2.1533   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    1.0071    0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9628    0.7155   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -0.3245   -0.0444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9586    0.3092    0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910   -0.2807   -0.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8816   -0.6820    0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -1.5296    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5814   -2.1625    1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5033   -2.9709    1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252   -1.8401    2.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7830   -0.8258   -0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0282   -0.7372    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504    0.5529   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8854    0.8488   -2.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775    0.7578   -0.8728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5804    2.0037   -0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -0.9117    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -1.2568    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -0.2619    0.1346 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1762   -0.8665   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    1.1685    0.1658 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4133    1.9076   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373    1.4354   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    0.2429    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   -0.2863    1.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -2.0149   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.6281   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151   -0.9004   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746   -0.4207    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -1.9654    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -1.5850    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -2.0326    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    0.5912    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    0.7438   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933    3.0378   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    2.7567    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    2.0799   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    3.0823   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    1.2175    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    1.6961   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    0.3831   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -1.1778   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -1.1243   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -2.3615   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3382   -0.8850    3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9493   -1.4615   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0248    0.1349    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362    1.2892   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768    0.6615   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    0.7849   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4534    1.8430    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.2758    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -1.8678    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -2.2939    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -1.3368    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -1.4253   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -0.1220   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -1.6462   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.6033    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    1.7406   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    3.0001   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174    2.2263    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    1.0380   -1.3994 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  2  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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-a-Hydroxy-5-a-androstane-17-one 3-D-glucuronide	Generator
3-Α-hydroxy-5-α-androstane-17-one 3-D-glucuronide	Generator
3alpha-Hydroxy-5alpha-androstane-17-one 3-D-glucuronoside	HMDB
3alpha-Hydroxy-5alpha-androstane-17-one 3-delta-glucuronoside	HMDB

Chemical Formula

C₂₅H₃₈O₈

Average Molecular Weight

466.5644

Monoisotopic Molecular Weight

466.256668192

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(=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/C25H38O8/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/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18?,19-,20+,21?,23-,24-,25-/m0/s1

InChI Key

VFUIRAVTUVCQTF-YJBBFZLGSA-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
Oxosteroid
17-oxosteroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Monosaccharide
Pyran
Oxane
Hydroxy acid
Ketone
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0010365)

Biofluid or Excreta

Blood (HMDB: HMDB0010365)
Urine (HMDB: HMDB0010365)

Tissue substructure

Hepatic tissue (HMDB: HMDB0010365)

Organ

Liver (HMDB: HMDB0010365)
Kidney (HMDB: HMDB0010365)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010365)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010365)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010365)

Source

Endogenous

Endogenous (HMDB: HMDB0010365)

Animal

Animal (HMDB: HMDB0010365)

Exogenous

Food

Food (HMDB: HMDB0010365)

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: HMDB0010365)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0010365)

Cellular process

Cell signaling (HMDB: HMDB0010365)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0010365)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0010365)

Molecular messenger

Signaling molecule (HMDB: HMDB0010365)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010365)

Emulsifier (HMDB: HMDB0010365)

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	0.34 g/L	ALOGPS
logP	2.06	ALOGPS
logP	2.32	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	116.09 m³·mol⁻¹	ChemAxon
Polarizability	50.45 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]-	236.016	30932474
DeepCCS	[M+Na]+	209.788	30932474
AllCCS	[M+H]+	213.3	32859911
AllCCS	[M+H-H2O]+	211.7	32859911
AllCCS	[M+NH4]+	214.8	32859911
AllCCS	[M+Na]+	215.2	32859911
AllCCS	[M-H]-	202.7	32859911
AllCCS	[M+Na-2H]-	204.0	32859911
AllCCS	[M+HCOO]-	205.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide	[H][C@@]12CCC(=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	3138.2	Standard polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide	[H][C@@]12CCC(=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	3799.8	Standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide	[H][C@@]12CCC(=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	4064.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,1TMS,isomer #1	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]1CCC2=O	3887.7	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3908.4	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3906.2	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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[Si](C)(C)C)[C@@H](O)C(O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3855.9	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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)[C@@H](O)C(O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3785.3	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,2TMS,isomer #1	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]1CCC2=O	3865.4	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3720.3	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,2TMS,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[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3899.5	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,2TMS,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[Si](C)(C)C)C(O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3898.6	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,2TMS,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[Si](C)(C)C)C(O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3743.8	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	3868.1	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3908.1	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3761.7	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3865.1	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3754.7	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,3TMS,isomer #1	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]1CCC2=O	3866.8	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3714.3	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,3TMS,isomer #2	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]1CCC2=O	3880.8	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,3TMS,isomer #3	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=C2O[Si](C)(C)C	3702.3	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,3TMS,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[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3911.7	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,3TMS,isomer #5	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=C2O[Si](C)(C)C	3733.7	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,3TMS,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)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3747.8	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3882.3	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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)C(O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3693.6	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3743.7	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,4TMS,isomer #1	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]1CCC2=O	3874.4	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,4TMS,isomer #2	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=C2O[Si](C)(C)C	3688.6	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,4TMS,isomer #3	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=C2O[Si](C)(C)C	3711.4	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,4TMS,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[Si](C)(C)C)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3741.5	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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)C(O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3706.1	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,5TMS,isomer #1	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=C2O[Si](C)(C)C	3699.7	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,5TMS,isomer #1	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=C2O[Si](C)(C)C	3728.1	Standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,5TMS,isomer #1	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=C2O[Si](C)(C)C	4165.5	Standard polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,1TBDMS,isomer #1	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]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C1O	4123.2	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,1TBDMS,isomer #2	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]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O	4153.0	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,1TBDMS,isomer #3	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]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	4140.0	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,1TBDMS,isomer #4	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]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O	4113.8	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[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	4018.9	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	4322.1	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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(O[Si](C)(C)C(C)(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O	4192.0	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4337.2	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,2TBDMS,isomer #3	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]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O	4353.4	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	4202.3	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	4344.8	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,2TBDMS,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]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4359.9	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	4231.5	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O	4333.1	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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]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	4210.8	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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]5CCC(=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	4518.3	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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(O[Si](C)(C)C(C)(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O	4367.8	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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]5CCC(=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	4519.3	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O)[C@@H]1O[Si](C)(C)C(C)(C)C	4359.0	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,3TBDMS,isomer #4	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]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4552.8	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4376.2	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@H]5OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	4380.7	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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]5CCC(=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	4534.8	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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(O[Si](C)(C)C(C)(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O	4368.2	Semi standard non polar	33892256
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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]5OC(C(=O)O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4395.7	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 - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-007a-6254900000-3224ce201f4200b35e4c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-014i-1190028000-034b77e453a40e010e5f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-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-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide 10V, Positive-QTOF	splash10-00r7-0190600000-3fdda78a1e92f8b5b7b2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide 20V, Positive-QTOF	splash10-006x-0290000000-51d6fe94f1974c92c97f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide 40V, Positive-QTOF	splash10-00ec-0590000000-71f03526102b61380a88	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide 10V, Negative-QTOF	splash10-01bi-1260900000-703dccf114629fa639b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide 20V, Negative-QTOF	splash10-000i-1290200000-1db7014540df9034a06e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide 40V, Negative-QTOF	splash10-000i-4190000000-b2d4d7c7847df524456f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide 10V, Positive-QTOF	splash10-014i-0000900000-80c326e64042176a4be8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide 20V, Positive-QTOF	splash10-05fs-0792300000-a93b9d1cdd42d4c7cde2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide 40V, Positive-QTOF	splash10-05bb-1904000000-0daa4e3ba6eed62c511b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide 10V, Negative-QTOF	splash10-014i-0000900000-a63f64862ace09c4006b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide 20V, Negative-QTOF	splash10-014r-5241900000-384ea6662fc4abc18a4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide 40V, Negative-QTOF	splash10-0a4l-9032100000-351b0f7123639e6a7443	2021-09-22	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

FDB027517

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480455

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

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

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

4. UDP-glucuronosyltransferase 2B10

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT2B10
Uniprot ID:: P36537
Molecular weight:: 60773.485

Enzyme Details

5. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

6. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Enzyme Details

7. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Enzyme Details

8. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

9. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

10. UDP-glucuronosyltransferase 1-3

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

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

Show all enzymes and transporters

Showing metabocard for 3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide (HMDB0010365)

MOL for HMDB0010365 (3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide)

3D MOL for HMDB0010365 (3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide)

3D SDF for HMDB0010365 (3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide)

3D-SDF for HMDB0010365 (3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide)

PDB for HMDB0010365 (3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide)

3D PDB for HMDB0010365 (3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide)

SMILES for HMDB0010365 (3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide)

INCHI for HMDB0010365 (3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide)

Structure for HMDB0010365 (3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide)

3D Structure for HMDB0010365 (3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes