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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (22) Show 22 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-13 19:41:24 UTC

Update Date

2022-03-07 02:49:21 UTC

HMDB ID

HMDB0004484

Secondary Accession Numbers

HMDB04484

Metabolite Identification

Common Name

Etiocholanolone glucuronide

Description

Etiocholanolone glucuronide is a natural human metabolite of etiocholanolone generated in the liver by UDP glucuonyltransferase. Etiocholanolone (or 5-isoandrosterone) is a metabolite of testosterone. Classified a ketosteroid, it causes fever, immunostimulation and leukocytosis. 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

HMDB04484.mol
  Mrv0541 02231219562D          

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M  END

HMDB0004484
     RDKit          3D
Etiocholanolone glucuronide
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HMDB04484.mol
  Mrv0541 02231219562D          

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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  1  0  0  0
 19 25  1  1  0  0  0
 21 26  1  1  0  0  0
  4 27  1  1  0  0  0
  5 28  1  1  0  0  0
  9 29  1  1  0  0  0
 12 30  1  1  0  0  0
 17 31  2  0  0  0  0
 24 32  2  0  0  0  0
 24 33  1  0  0  0  0
 18 34  1  6  0  0  0
 20 35  1  6  0  0  0
  2 26  1  6  0  0  0
 10 36  1  6  0  0  0
 11 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0004484

> <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]1O[C@@H]([C@@H](O)[C@H](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+/m1/s1

> <INCHI_KEY>
VFUIRAVTUVCQTF-SDHZCXLISA-N

> <FORMULA>
C25H38O8

> <MOLECULAR_WEIGHT>
466.5644

> <EXACT_MASS>
466.256668192

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
50.36999411721337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,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>
116.08959999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
androsterone glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004484
     RDKit          3D
Etiocholanolone glucuronide
 71 75  0  0  0  0  0  0  0  0999 V2000
   -4.9286    1.3749   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    0.4144   -0.3391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9344    0.9675    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    1.2188    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    0.0133    0.8583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9819   -0.4070   -0.5592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0187   -1.4120   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -0.8027   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.4568   -0.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8491    0.9195   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    0.0941    0.7400 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6472   -0.5508   -0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -0.1137    0.1347 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5430    0.3715   -1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490    0.9440   -0.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3459    1.7684   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420    2.3438   -1.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    1.9366   -2.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -0.1221   -0.1528 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9079    0.5388    0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -0.7601    1.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8854   -1.7513    1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486   -1.2926    0.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0827   -2.0166    1.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -0.8630    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.7894    1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    0.3247    1.0233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9603    1.5787    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -0.8683   -0.4961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9547   -1.4444   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4312   -1.0415   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753   -0.1188   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5892    0.1042    0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015    1.8785   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    0.8337   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    2.1823   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    1.9521    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288    0.2899    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    2.0361    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252    1.5876    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722   -0.8076    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    0.4774   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -2.3947   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -1.5963   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -0.5409   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -1.5859   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    1.2577   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    0.9873   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    2.0019    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946    0.8233    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    0.6797    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    1.5856    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215    2.8492   -3.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8759   -0.9158   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411    0.0487    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    0.0735    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675   -2.6110    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -1.9210   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -2.9883    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -0.8265    2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -1.9105    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -1.7396    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -0.6823    2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.4858    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    1.6429    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995    1.3772    2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150   -1.4894    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4536   -1.1801   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -2.5683   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5844   -0.4105   -2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1015   -1.8977   -1.6644 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  1
  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  6
 10 48  1  0
 10 49  1  0
 11 50  1  1
 13 51  1  1
 15 52  1  1
 18 53  1  0
 19 54  1  6
 20 55  1  0
 21 56  1  1
 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                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB04484.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.185  -0.200   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.185  -1.740   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.149  -2.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.483  -1.740   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.483  -0.200   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.149   0.570   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.816  -2.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.150  -1.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.150  -0.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.816   0.570   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.484   0.570   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.484   2.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.150   2.880   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.816   2.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.948   0.094   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.853   1.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.948   2.586   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.520  -0.201   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.519  -1.741   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.185  -2.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.852  -1.740   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.851  -0.202   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.186   0.570   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.186   2.110   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.853  -2.511   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.519  -2.510   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       1.483  -3.280   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       1.483   1.340   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       4.150   1.340   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       5.645   3.641   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.424   4.050   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.853   2.880   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.520   2.880   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.853   0.569   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.185  -4.050   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       2.816  -0.970   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.484  -0.970   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   27                                             
CONECT    5    4    6   10   28                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   29                                             
CONECT   10    9    5   14   36                                             
CONECT   11    9   12   15   37                                             
CONECT   12   11   13   17   30                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   31                                                  
CONECT   18   19   23   34                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   35                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   32   33                                                  
CONECT   25   19                                                            
CONECT   26   21    2                                                       
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    9                                                            
CONECT   30   12                                                            
CONECT   31   17                                                            
CONECT   32   24                                                            
CONECT   33   24                                                            
CONECT   34   18                                                            
CONECT   35   20                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0004484
HETATM    1  C1  UNL     1      -4.929   1.375  -1.468  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.228   0.414  -0.339  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.934   0.967   1.001  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.475   1.219   1.182  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.624   0.013   0.858  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.982  -0.407  -0.559  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.019  -1.412  -1.113  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.652  -0.803  -1.133  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.562   0.457  -0.334  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.849   0.920  -0.181  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.682   0.094   0.740  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.647  -0.551  -0.070  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.922  -0.114   0.135  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.543   0.371  -1.014  1.00  0.00           O  
HETATM   15  C13 UNL     1       5.749   0.944  -0.634  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.346   1.768  -1.700  1.00  0.00           C  
HETATM   17  O3  UNL     1       7.442   2.344  -1.482  1.00  0.00           O  
HETATM   18  O4  UNL     1       5.752   1.937  -2.931  1.00  0.00           O  
HETATM   19  C15 UNL     1       6.737  -0.122  -0.153  1.00  0.00           C  
HETATM   20  O5  UNL     1       7.908   0.539   0.187  1.00  0.00           O  
HETATM   21  C16 UNL     1       6.073  -0.760   1.071  1.00  0.00           C  
HETATM   22  O6  UNL     1       6.885  -1.751   1.613  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.749  -1.293   0.615  1.00  0.00           C  
HETATM   24  O7  UNL     1       4.083  -2.017   1.590  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.987  -0.863   1.598  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.466  -0.789   1.753  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.169   0.325   1.023  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.960   1.579   1.831  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.393  -0.868  -0.496  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.955  -1.444  -1.734  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.431  -1.041  -1.721  1.00  0.00           C  
HETATM   32  C25 UNL     1      -6.575  -0.119  -0.536  1.00  0.00           C  
HETATM   33  O8  UNL     1      -7.589   0.104   0.085  1.00  0.00           O  
HETATM   34  H1  UNL     1      -5.902   1.878  -1.743  1.00  0.00           H  
HETATM   35  H2  UNL     1      -4.621   0.834  -2.386  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.245   2.182  -1.194  1.00  0.00           H  
HETATM   37  H4  UNL     1      -5.456   1.952   1.095  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.329   0.290   1.771  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.143   2.036   0.516  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.325   1.588   2.220  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.972  -0.808   1.518  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.953   0.477  -1.262  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.069  -2.395  -0.607  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.315  -1.596  -2.169  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.324  -0.541  -2.182  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.066  -1.586  -0.807  1.00  0.00           H  
HETATM   47  H14 UNL     1      -1.100   1.258  -0.921  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.278   0.987  -1.226  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.801   2.002   0.142  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.295   0.823   1.351  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.018   0.680   0.902  1.00  0.00           H  
HETATM   52  H19 UNL     1       5.554   1.586   0.257  1.00  0.00           H  
HETATM   53  H20 UNL     1       5.821   2.849  -3.369  1.00  0.00           H  
HETATM   54  H21 UNL     1       6.876  -0.916  -0.900  1.00  0.00           H  
HETATM   55  H22 UNL     1       8.341   0.049   0.923  1.00  0.00           H  
HETATM   56  H23 UNL     1       5.886   0.074   1.782  1.00  0.00           H  
HETATM   57  H24 UNL     1       6.567  -2.611   1.221  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.945  -1.921  -0.290  1.00  0.00           H  
HETATM   59  H26 UNL     1       4.263  -2.988   1.543  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.456  -0.827   2.628  1.00  0.00           H  
HETATM   61  H28 UNL     1       1.249  -1.910   1.255  1.00  0.00           H  
HETATM   62  H29 UNL     1      -0.990  -1.740   1.433  1.00  0.00           H  
HETATM   63  H30 UNL     1      -0.780  -0.682   2.835  1.00  0.00           H  
HETATM   64  H31 UNL     1      -1.348   2.486   1.372  1.00  0.00           H  
HETATM   65  H32 UNL     1       0.148   1.643   2.039  1.00  0.00           H  
HETATM   66  H33 UNL     1      -1.399   1.377   2.852  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.615  -1.489   0.393  1.00  0.00           H  
HETATM   68  H35 UNL     1      -4.454  -1.180  -2.663  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.950  -2.568  -1.624  1.00  0.00           H  
HETATM   70  H37 UNL     1      -6.584  -0.411  -2.622  1.00  0.00           H  
HETATM   71  H38 UNL     1      -7.101  -1.898  -1.664  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

HMDB0004484
     RDKit          3D
Etiocholanolone glucuronide
 71 75  0  0  0  0  0  0  0  0999 V2000
   -4.9286    1.3749   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    0.4144   -0.3391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9344    0.9675    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    1.2188    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    0.0133    0.8583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9819   -0.4070   -0.5592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0187   -1.4120   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -0.8027   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.4568   -0.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8491    0.9195   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    0.0941    0.7400 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6472   -0.5508   -0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -0.1137    0.1347 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5430    0.3715   -1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490    0.9440   -0.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3459    1.7684   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420    2.3438   -1.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    1.9366   -2.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -0.1221   -0.1528 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9079    0.5388    0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -0.7601    1.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8854   -1.7513    1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486   -1.2926    0.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0827   -2.0166    1.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -0.8630    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.7894    1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    0.3247    1.0233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9603    1.5787    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -0.8683   -0.4961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9547   -1.4444   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4312   -1.0415   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753   -0.1188   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5892    0.1042    0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015    1.8785   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    0.8337   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    2.1823   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    1.9521    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288    0.2899    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    2.0361    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252    1.5876    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722   -0.8076    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    0.4774   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -2.3947   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -1.5963   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -0.5409   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -1.5859   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    1.2577   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    0.9873   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    2.0019    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946    0.8233    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    0.6797    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    1.5856    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215    2.8492   -3.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8759   -0.9158   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411    0.0487    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    0.0735    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675   -2.6110    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -1.9210   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -2.9883    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -0.8265    2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -1.9105    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -1.7396    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -0.6823    2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.4858    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    1.6429    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995    1.3772    2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150   -1.4894    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4536   -1.1801   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -2.5683   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5844   -0.4105   -2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1015   -1.8977   -1.6644 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  1
  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  6
 10 48  1  0
 10 49  1  0
 11 50  1  1
 13 51  1  1
 15 52  1  1
 18 53  1  0
 19 54  1  6
 20 55  1  0
 21 56  1  1
 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
3alpha-Hydroxyetiocholan-17-one 3-glucosiduronic acid	ChEBI
3alpha-Hydroxyetiocholan-17-one 3-glucuronide	ChEBI
Etiocholan-3alpha-ol-17-one 3-glucuronide	ChEBI
Etiocholan-3alpha-ol-17-one 3-glucuronoside	ChEBI
3a-Hydroxyetiocholan-17-one 3-glucosiduronate	Generator
3a-Hydroxyetiocholan-17-one 3-glucosiduronic acid	Generator
3alpha-Hydroxyetiocholan-17-one 3-glucosiduronate	Generator
3Α-hydroxyetiocholan-17-one 3-glucosiduronate	Generator
3Α-hydroxyetiocholan-17-one 3-glucosiduronic acid	Generator
3a-Hydroxyetiocholan-17-one 3-glucuronide	Generator
3Α-hydroxyetiocholan-17-one 3-glucuronide	Generator
Etiocholan-3a-ol-17-one 3-glucuronide	Generator
Etiocholan-3α-ol-17-one 3-glucuronide	Generator
Etiocholan-3a-ol-17-one 3-glucuronoside	Generator
Etiocholan-3α-ol-17-one 3-glucuronoside	Generator
17-Oxoandrostan-3-yl hexopyranosiduronic acid	HMDB
3alpha-Hydroxy-5beta-androstan-17-one 3-glucuronide	HMDB
5Alpha.-androstan-3.alpha.-ol-17-one glucoronide	HMDB
5beta-Androstan-3alpha-ol-17-one 3-glucuronide	HMDB
Etiocholanolone 3-glucuronide	HMDB
Androsterone glucosiduronate	HMDB
Androsterone glucuronide	HMDB
Androsterone glucuronide, (3beta,5alpha)-isomer	HMDB
Androsterone glucuronide, (beta-D)-isomer	HMDB
Androsterone glucuronide, sodium salt, (3alpha,5alpha)-isomer	HMDB
Androsterone glucuronide, sodium salt, (3alpha,5beta)-isomer	HMDB
(3alpha,5alpha)-17-Oxoandrostan-3-yl beta-D-glucopyranosiduronic acid	HMDB

Chemical Formula

C₂₅H₃₈O₈

Average Molecular Weight

466.5644

Monoisotopic Molecular Weight

466.256668192

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,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

androsterone glucuronide

CAS Registry Number

3602-09-3

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]1O[C@@H]([C@@H](O)[C@H](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+/m1/s1

InChI Key

VFUIRAVTUVCQTF-SDHZCXLISA-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

steroid glucosiduronic acid (CHEBI:37451 )
Glucuronides (C11136 )
Glucuronides (LMST05010014 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0004484)

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0004484)

Organ

Liver (HMDB: HMDB0004484)
Kidney (HMDB: HMDB0004484)

Excreta

Biofluid or Excreta

Urine (PMID: 18501914)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0004484)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0004484)

Source

Endogenous

Endogenous (HMDB: HMDB0004484)

Animal

Animal (HMDB: HMDB0004484)

Exogenous

Food

Food (HMDB: HMDB0004484)

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)

Exogenous (HMDB: HMDB0004484)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0004484)

Biochemical pathway

Metabolic pathway

Androstenedione Metabolism (HMDB: HMDB0004484)
Androstenedione Metabolism (PathBank: SMP0087421)

Lipid metabolism pathway (HMDB: HMDB0004484)

Cellular process

Cell signaling (HMDB: HMDB0004484)

Biochemical process

Lipid transport (HMDB: HMDB0004484)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0004484)

Molecular messenger

Signaling molecule (HMDB: HMDB0004484)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0004484)

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	50.37 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]-	226.912	30932474
DeepCCS	[M+Na]+	200.738	30932474
AllCCS	[M+H]+	214.0	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	216.0	32859911
AllCCS	[M-H]-	202.7	32859911
AllCCS	[M+Na-2H]-	204.0	32859911
AllCCS	[M+HCOO]-	205.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.91 minutes	32390414
Predicted by Siyang on May 30, 2022	13.6422 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.71 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2737.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	189.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	188.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	512.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	512.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	634.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	174.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1065.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	508.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1481.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	334.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	434.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	307.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	216.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	65.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Etiocholanolone 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]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3196.7	Standard polar	33892256
Etiocholanolone 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]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3780.9	Standard non polar	33892256
Etiocholanolone 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]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4026.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Etiocholanolone glucuronide,1TMS,isomer #1	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3858.4	Semi standard non polar	33892256
Etiocholanolone glucuronide,1TMS,isomer #2	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3884.7	Semi standard non polar	33892256
Etiocholanolone glucuronide,1TMS,isomer #3	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3873.1	Semi standard non polar	33892256
Etiocholanolone glucuronide,1TMS,isomer #4	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3817.3	Semi standard non polar	33892256
Etiocholanolone glucuronide,1TMS,isomer #5	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3768.4	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TMS,isomer #1	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3821.6	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TMS,isomer #10	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3696.7	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TMS,isomer #2	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3850.0	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TMS,isomer #3	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3859.5	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TMS,isomer #4	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3715.7	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TMS,isomer #5	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3831.9	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TMS,isomer #6	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3857.9	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TMS,isomer #7	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3730.9	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TMS,isomer #8	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3823.2	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TMS,isomer #9	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3712.0	Semi standard non polar	33892256
Etiocholanolone glucuronide,3TMS,isomer #1	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3842.4	Semi standard non polar	33892256
Etiocholanolone glucuronide,3TMS,isomer #10	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3674.0	Semi standard non polar	33892256
Etiocholanolone glucuronide,3TMS,isomer #2	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3843.1	Semi standard non polar	33892256
Etiocholanolone glucuronide,3TMS,isomer #3	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3676.1	Semi standard non polar	33892256
Etiocholanolone glucuronide,3TMS,isomer #4	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3851.5	Semi standard non polar	33892256
Etiocholanolone glucuronide,3TMS,isomer #5	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3706.0	Semi standard non polar	33892256
Etiocholanolone glucuronide,3TMS,isomer #6	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3705.6	Semi standard non polar	33892256
Etiocholanolone glucuronide,3TMS,isomer #7	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3855.6	Semi standard non polar	33892256
Etiocholanolone glucuronide,3TMS,isomer #8	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3686.0	Semi standard non polar	33892256
Etiocholanolone glucuronide,3TMS,isomer #9	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3709.0	Semi standard non polar	33892256
Etiocholanolone glucuronide,4TMS,isomer #1	C[C@]12CC[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@]34C)[C@@H]1CCC2=O	3833.5	Semi standard non polar	33892256
Etiocholanolone glucuronide,4TMS,isomer #2	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3681.3	Semi standard non polar	33892256
Etiocholanolone glucuronide,4TMS,isomer #3	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3677.6	Semi standard non polar	33892256
Etiocholanolone glucuronide,4TMS,isomer #4	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3694.6	Semi standard non polar	33892256
Etiocholanolone glucuronide,4TMS,isomer #5	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3691.0	Semi standard non polar	33892256
Etiocholanolone glucuronide,5TMS,isomer #1	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3657.3	Semi standard non polar	33892256
Etiocholanolone glucuronide,5TMS,isomer #1	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	3792.3	Standard non polar	33892256
Etiocholanolone glucuronide,5TMS,isomer #1	C[C@]12CC[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@]34C)[C@@H]1CC=C2O[Si](C)(C)C	4196.3	Standard polar	33892256
Etiocholanolone glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](O)[C@H]1O	4098.8	Semi standard non polar	33892256
Etiocholanolone glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@@H]1O	4132.6	Semi standard non polar	33892256
Etiocholanolone glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]2C1	4121.9	Semi standard non polar	33892256
Etiocholanolone glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](O)[C@@H](O)[C@@H]1O	4094.1	Semi standard non polar	33892256
Etiocholanolone 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]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	3998.3	Semi standard non polar	33892256
Etiocholanolone 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]4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4298.1	Semi standard non polar	33892256
Etiocholanolone 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]4CC[C@]5(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](O)[C@@H](O)[C@@H]1O	4168.8	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4317.1	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4304.9	Semi standard non polar	33892256
Etiocholanolone 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]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]3CC[C@]12C	4175.8	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4313.1	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TBDMS,isomer #6	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]4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4317.3	Semi standard non polar	33892256
Etiocholanolone 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]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]3CC[C@]12C	4191.9	Semi standard non polar	33892256
Etiocholanolone glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4315.3	Semi standard non polar	33892256
Etiocholanolone 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)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4188.8	Semi standard non polar	33892256
Etiocholanolone 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]4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4496.9	Semi standard non polar	33892256
Etiocholanolone glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4355.9	Semi standard non polar	33892256
Etiocholanolone 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]4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4490.4	Semi standard non polar	33892256
Etiocholanolone 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]4CC[C@]5(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4346.4	Semi standard non polar	33892256
Etiocholanolone glucuronide,3TBDMS,isomer #4	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]4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4506.2	Semi standard non polar	33892256
Etiocholanolone 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]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]3CC[C@]12C	4361.3	Semi standard non polar	33892256
Etiocholanolone 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]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]3CC[C@]12C	4346.8	Semi standard non polar	33892256
Etiocholanolone glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)C(=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4510.2	Semi standard non polar	33892256
Etiocholanolone glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4353.4	Semi standard non polar	33892256
Etiocholanolone 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[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	4362.2	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Endoplasmic reticulum

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Androstenedione Metabolism		Not Available

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 and Quantified	0.70 (0.057-1.34) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	18501914	details
Urine	Detected and Quantified	0.34 - 0.61 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

FDB023376

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Etiocholanolone glucuronide

METLIN ID

7064

PubChem Compound

443078

PDB ID

Not Available

ChEBI ID

37451

Food Biomarker Ontology

Not Available

VMH ID

AHANDROSTANGLC

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Nakazono T, Kashimura S, Hayashiba Y, Hisatomi T, Hara K: Identification of human urine stains by HPLC analysis of 17-ketosteroid conjugates. J Forensic Sci. 2002 May;47(3):568-72. [PubMed:12051338 ]

Only showing the first 10 proteins. There are 22 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

Reactions

Etiocholanolone + Uridine diphosphate glucuronic acid → Etiocholanolone glucuronide + Uridine 5'-diphosphate	details

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

Reactions

Etiocholanolone + Uridine diphosphate glucuronic acid → Etiocholanolone glucuronide + Uridine 5'-diphosphate	details

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

Reactions

Etiocholanolone + Uridine diphosphate glucuronic acid → Etiocholanolone glucuronide + Uridine 5'-diphosphate	details

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

Reactions

Etiocholanolone + Uridine diphosphate glucuronic acid → Etiocholanolone glucuronide + Uridine 5'-diphosphate	details

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

Reactions

Etiocholanolone + Uridine diphosphate glucuronic acid → Etiocholanolone glucuronide + Uridine 5'-diphosphate	details

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

Reactions

Etiocholanolone + Uridine diphosphate glucuronic acid → Etiocholanolone glucuronide + Uridine 5'-diphosphate	details

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

Reactions

Etiocholanolone + Uridine diphosphate glucuronic acid → Etiocholanolone glucuronide + Uridine 5'-diphosphate	details

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

Reactions

Etiocholanolone + Uridine diphosphate glucuronic acid → Etiocholanolone glucuronide + Uridine 5'-diphosphate	details

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

Reactions

Etiocholanolone + Uridine diphosphate glucuronic acid → Etiocholanolone glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

10. UDP-glucuronosyltransferase 1-8

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:: UGT1A8
Uniprot ID:: Q9HAW9
Molecular weight:: 59741.035

Reactions

Etiocholanolone + Uridine diphosphate glucuronic acid → Etiocholanolone glucuronide + Uridine 5'-diphosphate	details

Only showing the first 10 proteins. There are 22 proteins in total.

Show all enzymes and transporters

Showing metabocard for Etiocholanolone glucuronide (HMDB0004484)

MOL for HMDB0004484 (Etiocholanolone glucuronide)

3D MOL for HMDB0004484 (Etiocholanolone glucuronide)

3D SDF for HMDB0004484 (Etiocholanolone glucuronide)

3D-SDF for HMDB0004484 (Etiocholanolone glucuronide)

PDB for HMDB0004484 (Etiocholanolone glucuronide)

3D PDB for HMDB0004484 (Etiocholanolone glucuronide)

SMILES for HMDB0004484 (Etiocholanolone glucuronide)

INCHI for HMDB0004484 (Etiocholanolone glucuronide)

Structure for HMDB0004484 (Etiocholanolone glucuronide)

3D Structure for HMDB0004484 (Etiocholanolone glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

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