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

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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:40 UTC

Update Date

2021-09-14 15:18:58 UTC

HMDB ID

HMDB0003193

Secondary Accession Numbers

HMDB03193

Metabolite Identification

Common Name

Testosterone glucuronide

Description

Testosterone glucuronide is a natural human metabolite of testosterone. Testosterone is a steroid hormone from the androgen group. Testosterone is primarily secreted in the testes of males and the ovaries of females although small amounts are secreted by the adrenal glands. It is the principal male sex hormone and an anabolic steroid. In both males and females, it plays key roles in health and well-being. There is a sex difference in the median values of testosterone glucuronide in the amniotic fluid specimens 15-19 wk gestation between female (median 160 pM, range 64-465 pM) and male (median 817 pM, range 68-3707 pM). This difference, when used in conjunction with amniotic fluid unconjugated testosterone values, increase the predictive accuracy of fetal sexing from 95.4 to 98.9%. In human newborns and young infants, urinary testosterone sulfate is higher than glucuronide. The high sulfokinase activity in fetal and neonatal testes is more likely responsible for this phenomenon than an impaired glucuronizing capacity of the liver. Urinary excretion of testosterone glucuronide increases significantly during puberty. The level of testosterone glucuronide exceeds the level of unconjugated testosterone in human seminal plasma. Urinary testosterone glucuronide excretion is increased in women with virilizing adrenocortical tumors. Concentration of testosterone glucuronide in urine from women with breast tumor in urine samples is not different from patients with benign or malignant breast disease, either before or after the menopause. (PMID: 8327267 , 3560942 , 6246233 , 871373 , 133773 , 947290 ).

Structure

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

  Mrv0541 02231219392D          

 36 40  0  0  1  0            999 V2000
   26.8383  -14.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0080  -15.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5548  -14.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0674  -13.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4145  -11.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9018  -13.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7727  -11.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3520  -17.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8014  -14.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6280  -15.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8014  -15.0586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6216  -16.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.6456  -13.8529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.1965  -14.4669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0038  -14.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.2601  -13.5127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5820  -14.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8014  -15.8836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3724  -15.8836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0869  -16.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.7091  -12.8986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0869  -14.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0635  -15.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3724  -15.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5820  -16.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8570  -15.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1001  -17.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0750  -16.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3593  -17.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9654  -12.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0680  -17.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6150  -17.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8433  -17.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2094  -16.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9440  -15.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5709  -16.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
 17  1  1  1  0  0  0
 14  2  1  1  0  0  0
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 16  4  1  1  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 30  2  0  0  0  0
  8 31  2  0  0  0  0
 11  9  1  1  0  0  0
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 11 17  1  0  0  0  0
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 18 25  1  0  0  0  0
 18 34  1  6  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 35  1  6  0  0  0
 20 27  1  0  0  0  0
 20 36  1  1  0  0  0
 21 30  1  6  0  0  0
 22 24  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END

HMDB0003193
     RDKit          3D
Testosterone glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
    0.2254   -1.5347   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -0.0440   -0.3969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2819    0.4146    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -0.0771    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.3157    0.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1276   -0.1384   -1.1693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1545    0.1398   -2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509   -0.9078   -2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047   -0.6105   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   -0.7574   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7725   -0.4910    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8023   -1.1291    1.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1545    0.5389    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    0.9215    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -0.1730    0.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9115   -1.3797    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    0.5554   -1.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1660    0.3564   -2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    0.8861   -2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    0.5904   -0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4568   -0.3255   -0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    0.0778   -0.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7088    0.1808   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    1.0226   -0.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8271    1.2469   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    1.9896   -0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519    0.6756   -2.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072    0.4792    1.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6538    1.5077    1.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0105    1.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3222   -0.8508    2.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.7997    1.0847 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8450   -1.2975    1.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -1.9404   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444   -2.0623    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -1.8411   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    1.5091    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -0.0309    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067    0.4572    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -1.1364    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    1.4336    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -1.2313   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    1.1517   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100    0.0150   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839   -0.8501   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452   -1.8947   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311   -1.0878   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620    0.2358    2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903    1.4535    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206    1.7964    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936    1.2303    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -1.1052    2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -2.1749    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -1.8442    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    1.6313   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    0.9829   -3.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -0.6635   -3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    1.9917   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.4232   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    1.5404   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    1.1288    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    1.9793   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    1.0692   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -0.3507    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330    1.2237    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831    0.8366    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -1.3847    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -1.6261    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -2.2593    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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  6 17  1  0
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 30 66  1  1
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 32 68  1  6
 33 69  1  0
M  END

  Mrv0541 02231219392D          

 36 40  0  0  1  0            999 V2000
   26.8383  -14.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0080  -15.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5548  -14.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0674  -13.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4145  -11.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9018  -13.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7727  -11.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3520  -17.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8014  -14.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6280  -15.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8014  -15.0586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6216  -16.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   24.9440  -15.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17  1  1  1  0  0  0
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 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 18 34  1  6  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 35  1  6  0  0  0
 20 27  1  0  0  0  0
 20 36  1  1  0  0  0
 21 30  1  6  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003193

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

> <INCHI_KEY>
NIKZPECGCSUSBV-HMAFJQTKSA-N

> <FORMULA>
C25H36O8

> <MOLECULAR_WEIGHT>
464.5485

> <EXACT_MASS>
464.241018128

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
49.28932022433058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.9148621899999991

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227590377074694

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.627460376614403

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499496639537

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
116.71049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testosterone glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003193
     RDKit          3D
Testosterone glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
    0.2254   -1.5347   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -0.0440   -0.3969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2819    0.4146    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -0.0771    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.3157    0.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1276   -0.1384   -1.1693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1545    0.1398   -2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509   -0.9078   -2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047   -0.6105   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   -0.7574   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7725   -0.4910    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8023   -1.1291    1.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1545    0.5389    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    0.9215    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -0.1730    0.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9115   -1.3797    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    0.5554   -1.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1660    0.3564   -2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    0.8861   -2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    0.5904   -0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4568   -0.3255   -0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    0.0778   -0.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7088    0.1808   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    1.0226   -0.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8271    1.2469   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    1.9896   -0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519    0.6756   -2.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072    0.4792    1.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6538    1.5077    1.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0105    1.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3222   -0.8508    2.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.7997    1.0847 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8450   -1.2975    1.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -1.9404   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444   -2.0623    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -1.8411   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    1.5091    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -0.0309    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067    0.4572    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -1.1364    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    1.4336    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -1.2313   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    1.1517   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100    0.0150   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839   -0.8501   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452   -1.8947   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311   -1.0878   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620    0.2358    2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903    1.4535    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206    1.7964    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936    1.2303    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -1.1052    2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -2.1749    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -1.8442    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    1.6313   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    0.9829   -3.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -0.6635   -3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    1.9917   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.4232   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    1.5404   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    1.1288    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    1.9793   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    1.0692   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -0.3507    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330    1.2237    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831    0.8366    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -1.3847    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -1.6261    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -2.2593    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 17  2  1  0
 32 22  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  6
  6 42  1  1
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  1
 22 61  1  1
 24 62  1  1
 27 63  1  0
 28 64  1  6
 29 65  1  0
 30 66  1  1
 31 67  1  0
 32 68  1  6
 33 69  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      50.098 -26.176   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      52.282 -28.427   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      55.169 -27.834   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      56.126 -24.906   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      53.040 -21.467   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      52.083 -24.395   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      55.576 -22.296   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      39.857 -32.810   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      48.163 -26.569   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.106 -28.890   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      48.163 -28.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.094 -30.430   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      51.605 -25.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      52.633 -27.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      54.140 -26.687   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      54.619 -25.224   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.620 -27.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      48.163 -29.649   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      45.495 -29.649   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.829 -30.420   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      53.590 -24.077   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.829 -27.339   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.519 -28.879   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.495 -28.109   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.620 -30.119   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.666 -29.561   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.854 -32.023   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.207 -30.374   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.471 -32.836   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      54.069 -22.614   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.194 -32.045   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      44.081 -32.034   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      42.641 -32.881   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      48.924 -30.874   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      46.562 -29.033   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      47.732 -31.280   0.000  0.00  0.00           H+0
CONECT    1   13   17                                                       
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   30                                                            
CONECT    6   13   21                                                       
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   11                                                            
CONECT   10   12                                                            
CONECT   11    9   17   18   22                                             
CONECT   12   10   19   26   32                                             
CONECT   13    1    6   14                                                  
CONECT   14    2   13   15                                                  
CONECT   15    3   14   16                                                  
CONECT   16    4   15   21                                                  
CONECT   17    1   11   23                                                  
CONECT   18   11   20   25   34                                             
CONECT   19   12   20   24   35                                             
CONECT   20   18   19   27   36                                             
CONECT   21    6   16   30                                                  
CONECT   22   11   24                                                       
CONECT   23   17   25                                                       
CONECT   24   19   22                                                       
CONECT   25   18   23                                                       
CONECT   26   12   28                                                       
CONECT   27   20   29                                                       
CONECT   28   26   31                                                       
CONECT   29   27   32                                                       
CONECT   30    5    7   21                                                  
CONECT   31    8   28   33                                                  
CONECT   32   12   29   33                                                  
CONECT   33   31   32                                                       
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0003193
HETATM    1  C1  UNL     1       0.225  -1.535  -0.491  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.172  -0.044  -0.397  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.282   0.415   0.967  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.653  -0.077   1.258  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.654   0.316   0.181  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.128  -0.138  -1.169  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.155   0.140  -2.246  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.251  -0.908  -2.009  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.805  -0.610  -0.670  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.123  -0.757  -0.513  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.772  -0.491   0.765  1.00  0.00           C  
HETATM   12  O1  UNL     1      -7.802  -1.129   1.073  1.00  0.00           O  
HETATM   13  C12 UNL     1      -6.155   0.539   1.629  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.775   0.922   1.192  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.029  -0.173   0.487  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.912  -1.380   1.429  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.842   0.555  -1.381  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.166   0.356  -2.677  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.242   0.886  -2.360  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.438   0.590  -0.864  1.00  0.00           C  
HETATM   21  O2  UNL     1       2.457  -0.326  -0.783  1.00  0.00           O  
HETATM   22  C20 UNL     1       3.565   0.078  -0.094  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.709   0.181  -0.879  1.00  0.00           O  
HETATM   24  C21 UNL     1       5.589   1.023  -0.215  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.827   1.247  -1.003  1.00  0.00           C  
HETATM   26  O4  UNL     1       7.723   1.990  -0.530  1.00  0.00           O  
HETATM   27  O5  UNL     1       7.052   0.676  -2.245  1.00  0.00           O  
HETATM   28  C23 UNL     1       6.007   0.479   1.131  1.00  0.00           C  
HETATM   29  O6  UNL     1       6.654   1.508   1.817  1.00  0.00           O  
HETATM   30  C24 UNL     1       4.858   0.010   1.965  1.00  0.00           C  
HETATM   31  O7  UNL     1       5.322  -0.851   2.958  1.00  0.00           O  
HETATM   32  C25 UNL     1       3.927  -0.800   1.085  1.00  0.00           C  
HETATM   33  O8  UNL     1       2.845  -1.297   1.766  1.00  0.00           O  
HETATM   34  H1  UNL     1      -0.137  -1.940  -1.459  1.00  0.00           H  
HETATM   35  H2  UNL     1      -0.244  -2.062   0.365  1.00  0.00           H  
HETATM   36  H3  UNL     1       1.313  -1.841  -0.450  1.00  0.00           H  
HETATM   37  H4  UNL     1      -0.179   1.509   1.064  1.00  0.00           H  
HETATM   38  H5  UNL     1       0.409  -0.031   1.713  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.007   0.457   2.188  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.664  -1.136   1.497  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.627   1.434   0.147  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.016  -1.231  -1.110  1.00  0.00           H  
HETATM   43  H10 UNL     1      -3.597   1.152  -2.112  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.710   0.015  -3.242  1.00  0.00           H  
HETATM   45  H12 UNL     1      -4.984  -0.850  -2.810  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.745  -1.895  -2.042  1.00  0.00           H  
HETATM   47  H14 UNL     1      -6.731  -1.088  -1.371  1.00  0.00           H  
HETATM   48  H15 UNL     1      -6.162   0.236   2.687  1.00  0.00           H  
HETATM   49  H16 UNL     1      -6.790   1.454   1.551  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.821   1.796   0.499  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.194   1.230   2.083  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.492  -1.105   2.401  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.314  -2.175   0.899  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.898  -1.844   1.617  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.889   1.631  -1.152  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.616   0.983  -3.500  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.120  -0.664  -3.050  1.00  0.00           H  
HETATM   58  H25 UNL     1       1.175   1.992  -2.510  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.007   0.423  -2.979  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.695   1.540  -0.333  1.00  0.00           H  
HETATM   61  H28 UNL     1       3.367   1.129   0.271  1.00  0.00           H  
HETATM   62  H29 UNL     1       5.038   1.979  -0.021  1.00  0.00           H  
HETATM   63  H30 UNL     1       7.615   1.069  -2.958  1.00  0.00           H  
HETATM   64  H31 UNL     1       6.737  -0.351   1.017  1.00  0.00           H  
HETATM   65  H32 UNL     1       7.533   1.224   2.172  1.00  0.00           H  
HETATM   66  H33 UNL     1       4.283   0.837   2.392  1.00  0.00           H  
HETATM   67  H34 UNL     1       6.073  -1.385   2.556  1.00  0.00           H  
HETATM   68  H35 UNL     1       4.568  -1.626   0.657  1.00  0.00           H  
HETATM   69  H36 UNL     1       3.015  -2.259   1.939  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   17   20
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   15   41
CONECT    6    7   17   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   10   15
CONECT   10   11   47
CONECT   11   12   12   13
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16
CONECT   16   52   53   54
CONECT   17   18   55
CONECT   18   19   56   57
CONECT   19   20   58   59
CONECT   20   21   60
CONECT   21   22
CONECT   22   23   32   61
CONECT   23   24
CONECT   24   25   28   62
CONECT   25   26   26   27
CONECT   27   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   32   66
CONECT   31   67
CONECT   32   33   68
CONECT   33   69
END

HMDB0003193
     RDKit          3D
Testosterone glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
    0.2254   -1.5347   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -0.0440   -0.3969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2819    0.4146    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -0.0771    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.3157    0.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1276   -0.1384   -1.1693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1545    0.1398   -2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509   -0.9078   -2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047   -0.6105   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   -0.7574   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7725   -0.4910    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8023   -1.1291    1.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1545    0.5389    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    0.9215    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -0.1730    0.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9115   -1.3797    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    0.5554   -1.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1660    0.3564   -2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    0.8861   -2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    0.5904   -0.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4568   -0.3255   -0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    0.0778   -0.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7088    0.1808   -0.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    1.0226   -0.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8271    1.2469   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    1.9896   -0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519    0.6756   -2.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072    0.4792    1.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6538    1.5077    1.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0105    1.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3222   -0.8508    2.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.7997    1.0847 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8450   -1.2975    1.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -1.9404   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444   -2.0623    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -1.8411   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    1.5091    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -0.0309    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067    0.4572    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -1.1364    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    1.4336    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -1.2313   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    1.1517   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100    0.0150   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839   -0.8501   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452   -1.8947   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311   -1.0878   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620    0.2358    2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903    1.4535    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206    1.7964    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936    1.2303    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -1.1052    2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -2.1749    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -1.8442    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    1.6313   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    0.9829   -3.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -0.6635   -3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    1.9917   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.4232   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    1.5404   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    1.1288    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    1.9793   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    1.0692   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -0.3507    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330    1.2237    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831    0.8366    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -1.3847    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -1.6261    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -2.2593    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 17  2  1  0
 32 22  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  6
  6 42  1  1
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  1
 22 61  1  1
 24 62  1  1
 27 63  1  0
 28 64  1  6
 29 65  1  0
 30 66  1  1
 31 67  1  0
 32 68  1  6
 33 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Testosterone 17beta-(beta-D-glucuronide)	ChEBI
Testosterone glucuronoside	ChEBI
Testosterone 17b-(b-D-glucuronide)	Generator
Testosterone 17β-(β-D-glucuronide)	Generator
(17b)-3-Oxoandrost-4-en-17-yl b-D-glucopyranosiduronic acid	HMDB
b-D-3-Oxoandrost-4-en-17b-yl glucopyranosiduronic acid	HMDB
b-D-Androstane glucopyranosiduronic acid	HMDB
Epitestosterone glucuronide	HMDB
Testosterone 17-glucosiduronate	HMDB
Testosterone 17-glucuronide	HMDB
Testosterone glucopyranuronoside	HMDB
Testosterone glucosiduronide	HMDB
Testosterone glucuronate	HMDB
Testosterone-glucuronide	HMDB
(alpha)-Isomer OF testosterone glucuronate	HMDB

Chemical Formula

C₂₅H₃₆O₈

Average Molecular Weight

464.5485

Monoisotopic Molecular Weight

464.241018128

IUPAC Name

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

Traditional Name

testosterone glucuronide

CAS Registry Number

1180-25-2

SMILES

[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

steroid glucosiduronic acid (CHEBI:28835 )
C19 steroids (androgens) and derivatives (C11134 )
Glucuronides (C11134 )
Glucuronides (LMST05010012 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	155 - 156 °C	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	0.26 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.91	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.63	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	116.71 m³·mol⁻¹	ChemAxon
Polarizability	49.29 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	237.539	30932474
DeepCCS	[M+Na]+	211.387	30932474
AllCCS	[M+H]+	213.4	32859911
AllCCS	[M+H-H2O]+	211.7	32859911
AllCCS	[M+NH4]+	215.0	32859911
AllCCS	[M+Na]+	215.5	32859911
AllCCS	[M-H]-	203.2	32859911
AllCCS	[M+Na-2H]-	204.4	32859911
AllCCS	[M+HCOO]-	205.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Testosterone glucuronide	[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	4275.1	Standard polar	33892256
Testosterone glucuronide	[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3677.2	Standard non polar	33892256
Testosterone glucuronide	[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	4167.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Testosterone glucuronide,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3975.5	Semi standard non polar	33892256
Testosterone glucuronide,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3988.4	Semi standard non polar	33892256
Testosterone glucuronide,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3986.9	Semi standard non polar	33892256
Testosterone glucuronide,1TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3932.5	Semi standard non polar	33892256
Testosterone glucuronide,1TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3882.9	Semi standard non polar	33892256
Testosterone glucuronide,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3921.4	Semi standard non polar	33892256
Testosterone glucuronide,2TMS,isomer #10	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3815.9	Semi standard non polar	33892256
Testosterone glucuronide,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3936.8	Semi standard non polar	33892256
Testosterone glucuronide,2TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3935.6	Semi standard non polar	33892256
Testosterone glucuronide,2TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3843.1	Semi standard non polar	33892256
Testosterone glucuronide,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3918.4	Semi standard non polar	33892256
Testosterone glucuronide,2TMS,isomer #6	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3939.5	Semi standard non polar	33892256
Testosterone glucuronide,2TMS,isomer #7	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3837.7	Semi standard non polar	33892256
Testosterone glucuronide,2TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3912.3	Semi standard non polar	33892256
Testosterone glucuronide,2TMS,isomer #9	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3841.8	Semi standard non polar	33892256
Testosterone glucuronide,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3904.2	Semi standard non polar	33892256
Testosterone glucuronide,3TMS,isomer #10	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3802.6	Semi standard non polar	33892256
Testosterone glucuronide,3TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3909.9	Semi standard non polar	33892256
Testosterone glucuronide,3TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3805.7	Semi standard non polar	33892256
Testosterone glucuronide,3TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3902.6	Semi standard non polar	33892256
Testosterone glucuronide,3TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3807.4	Semi standard non polar	33892256
Testosterone glucuronide,3TMS,isomer #6	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3823.9	Semi standard non polar	33892256
Testosterone glucuronide,3TMS,isomer #7	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3897.3	Semi standard non polar	33892256
Testosterone glucuronide,3TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3793.3	Semi standard non polar	33892256
Testosterone glucuronide,3TMS,isomer #9	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3815.6	Semi standard non polar	33892256
Testosterone glucuronide,4TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3876.5	Semi standard non polar	33892256
Testosterone glucuronide,4TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3786.9	Semi standard non polar	33892256
Testosterone glucuronide,4TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3795.4	Semi standard non polar	33892256
Testosterone glucuronide,4TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3785.6	Semi standard non polar	33892256
Testosterone glucuronide,4TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3796.9	Semi standard non polar	33892256
Testosterone glucuronide,5TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3746.8	Semi standard non polar	33892256
Testosterone glucuronide,5TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3966.8	Standard non polar	33892256
Testosterone glucuronide,5TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4320.9	Standard polar	33892256
Testosterone 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@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@H]1O	4211.2	Semi standard non polar	33892256
Testosterone 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@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@@H]1O	4224.0	Semi standard non polar	33892256
Testosterone 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@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	4226.1	Semi standard non polar	33892256
Testosterone glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O	4201.9	Semi standard non polar	33892256
Testosterone glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@]3(C)CC[C@@H]12	4123.9	Semi standard non polar	33892256
Testosterone glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4411.4	Semi standard non polar	33892256
Testosterone glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O	4291.4	Semi standard non polar	33892256
Testosterone 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@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4401.1	Semi standard non polar	33892256
Testosterone 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@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4392.6	Semi standard non polar	33892256
Testosterone glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)[C@@]3(C)CC[C@@H]12	4315.2	Semi standard non polar	33892256
Testosterone glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4401.2	Semi standard non polar	33892256
Testosterone 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@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@@H]1O[Si](C)(C)C(C)(C)C	4401.8	Semi standard non polar	33892256
Testosterone glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)[C@@]3(C)CC[C@@H]12	4315.8	Semi standard non polar	33892256
Testosterone glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4410.1	Semi standard non polar	33892256
Testosterone glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	4317.2	Semi standard non polar	33892256
Testosterone glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4594.0	Semi standard non polar	33892256
Testosterone glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4493.9	Semi standard non polar	33892256
Testosterone glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4577.4	Semi standard non polar	33892256
Testosterone glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4487.6	Semi standard non polar	33892256
Testosterone 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@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@@H]1O[Si](C)(C)C(C)(C)C	4588.7	Semi standard non polar	33892256
Testosterone glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	4505.3	Semi standard non polar	33892256
Testosterone glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)[C@@]3(C)CC[C@@H]12	4488.5	Semi standard non polar	33892256
Testosterone glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4592.1	Semi standard non polar	33892256
Testosterone glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4480.7	Semi standard non polar	33892256
Testosterone glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	4498.3	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 - Testosterone glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-002s-7374900000-df9fd1c0a23d7096cf26	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Testosterone glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-014i-1606029000-ace2748138aab320b602	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Testosterone 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 - Testosterone glucuronide 10V, Positive-QTOF	splash10-00rj-0190600000-c12508c47c05623543ae	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone glucuronide 20V, Positive-QTOF	splash10-0079-0390000000-6967a132771292eb3775	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone glucuronide 40V, Positive-QTOF	splash10-00rl-0690000000-83b24c8c2b8d988ca1bf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone glucuronide 10V, Negative-QTOF	splash10-03y0-1260900000-8a8bad65d00272674fb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone glucuronide 20V, Negative-QTOF	splash10-000i-1290200000-4ea1e726f18e48a97877	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone glucuronide 40V, Negative-QTOF	splash10-000i-3190000000-b41d42aa036b4867d7fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone glucuronide 10V, Negative-QTOF	splash10-03di-0000900000-bd3da6f548433d38332d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone glucuronide 20V, Negative-QTOF	splash10-0571-9621300000-3022d77647816a41cad4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone glucuronide 40V, Negative-QTOF	splash10-0a4r-9034100000-4cb79673d1b5b82c353c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone glucuronide 10V, Positive-QTOF	splash10-00di-0190500000-35f41b813389a2ebb839	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone glucuronide 20V, Positive-QTOF	splash10-0301-0963500000-58248b539c8cea653977	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone glucuronide 40V, Positive-QTOF	splash10-0cdl-1931000000-98e24f4d12e60e585a9c	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Endoplasmic reticulum

Biospecimen Locations

Blood
Semen
Urine

Tissue Locations

Brain
Kidney
Liver
Semen
Skeletal Muscle
Testis

Pathways

Name	SMPDB/PathBank	KEGG
Androgen and Estrogen Metabolism
17-Beta Hydroxysteroid Dehydrogenase III Deficiency		Not Available
Aromatase deficiency		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
Semen	Detected and Quantified	0.0388 (0.0297 - 0.0506) uM	Adult (>18 years old)	Male	Normal	133773	details
Urine	Detected and Quantified	0.0092 (0.00015-0.019) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	18501914	details
Urine	Detected and Quantified	0.0059 - 0.013 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

FDB023122

KNApSAcK ID

Not Available

Chemspider ID

97270

KEGG Compound ID

C11134

BioCyc ID

Not Available

BiGG ID

2304840

Wikipedia Link

Testosterone glucuronide

METLIN ID

2794

PubChem Compound

108192

PDB ID

Not Available

ChEBI ID

28835

Food Biomarker Ontology

Not Available

VMH ID

TSTSTERONEGLC

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

van de Kerkhof DH, de Boer D, Thijssen JH, Maes RA: Evaluation of testosterone/epitestosterone ratio influential factors as determined in doping analysis. J Anal Toxicol. 2000 Mar;24(2):102-15. [PubMed:10732948 ]
Perera DM, McGarrigle HH, Lawrence DM, Lucas M: Amniotic fluid testosterone and testosterone glucuronide levels in the determination of foetal sex. J Steroid Biochem. 1987 Feb;26(2):273-7. [PubMed:3560942 ]
Jimenez C, de la Torre R, Segura J, Ventura R: Stability studies of testosterone and epitestosterone glucuronides in urine. Rapid Commun Mass Spectrom. 2006;20(5):858-64. [PubMed:16470578 ]
de Boer D, de Jong EG, van Rossum JM, Maes RA: Doping control of testosterone and human chorionic gonadotrophin: a case study. Int J Sports Med. 1991 Feb;12(1):46-51. [PubMed:2030059 ]
Purvis K, Saksena SK, Landgren BM, Cekan Z, Diczfalusy E: Steroid conjugates in human seminal plasma. Clin Endocrinol (Oxf). 1976 May;5(3):253-61. [PubMed:133773 ]
Raynaud E, Audran M, Pages JC, Brun JF, Fedou C, Chanal JL, Orsetti A: [Study of urinary excretion of testosterone and epitestosterone glucuronides in children and adolescents]. Pathol Biol (Paris). 1993 Feb;41(2):159-63. [PubMed:8327267 ]
Sayo H, Hosokawa M: [Spin immunoassay of urinary testosterone (author's transl)]. Yakugaku Zasshi. 1980 Jan;100(1):56-60. [PubMed:6246233 ]
Jones MK, Ramsay ID, Collins WP: Concentration of testosterone glucuronide in urine from women with breast tumours. Br J Cancer. 1977 Jun;35(6):885-7. [PubMed:871373 ]
Krawczynska H, Zachmann M, Prader A: Urinary testosterone glucuronide and sulphate in newborns and young infants. Acta Endocrinol (Copenh). 1976 Aug;82(4):842-50. [PubMed:947290 ]

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

Testosterone + Uridine diphosphate glucuronic acid → Testosterone 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

Testosterone + Uridine diphosphate glucuronic acid → Testosterone 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

Testosterone + Uridine diphosphate glucuronic acid → Testosterone 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

Testosterone + Uridine diphosphate glucuronic acid → Testosterone 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

Testosterone + Uridine diphosphate glucuronic acid → Testosterone 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

Testosterone + Uridine diphosphate glucuronic acid → Testosterone 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

Testosterone + Uridine diphosphate glucuronic acid → Testosterone 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

Testosterone + Uridine diphosphate glucuronic acid → Testosterone 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

Testosterone + Uridine diphosphate glucuronic acid → Testosterone 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

Testosterone + Uridine diphosphate glucuronic acid → Testosterone 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 Testosterone glucuronide (HMDB0003193)

MOL for HMDB0003193 (Testosterone glucuronide)

3D MOL for HMDB0003193 (Testosterone glucuronide)

3D SDF for HMDB0003193 (Testosterone glucuronide)

3D-SDF for HMDB0003193 (Testosterone glucuronide)

PDB for HMDB0003193 (Testosterone glucuronide)

3D PDB for HMDB0003193 (Testosterone glucuronide)

SMILES for HMDB0003193 (Testosterone glucuronide)

INCHI for HMDB0003193 (Testosterone glucuronide)

Structure for HMDB0003193 (Testosterone glucuronide)

3D Structure for HMDB0003193 (Testosterone glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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