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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (46) Show 46 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:13 UTC

Update Date

2021-09-14 15:40:13 UTC

HMDB ID

HMDB0002833

Secondary Accession Numbers

HMDB02833

Metabolite Identification

Common Name

Testosterone sulfate

Description

Testosterone is a predominantly male hormone, though females do produce certain amounts of it. The primary female hormone is estrogen and males also produce certain amounts of this hormone. testosterone causes the appearance of male traits (i.e deepening voice, pubic and facial hairs, muscular build, etc.). The keto group on C-17 is reduced to an alcohol to yield 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. On average, the adult male body produces about twenty times the amount of testosterone that an adult female's body does. Free testosterone (T) is transported into the cytoplasm of target tissue cells, where it can bind to the androgen receptor, or can be reduced to 5-alpha -dihydrotestosterone (DHT) by the cytoplasmic enzyme 5-alpha-reductase(5-alpha-reduktas). DHT binds to the same androgen receptor even more strongly than T, so that its androgenic potency is about 2.5 times that of T. The T-receptor or DHT-receptor complex undergoes a structural change that allows it to move into the cell nucleus and bind directly to specific nucleotide sequences of the chromosomal DNA. The areas of binding are called hormone response elements (HREs), and influence transcriptional activity of certain genes, producing the androgen effects. It is important to note that if there is a too low amount of 5-alpha-reductase(5-alfa-reduktas), the body (of a human) will continue growing into a female with testicles.

Structure

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

Untitled Document-5
  Mrv0541 02231219362D          

 28 31  0  0  0  0            999 V2000
   -2.7557   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.0090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0412   -0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -1.0090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6123   -0.5965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8167   -0.5965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8167    0.2285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1022    0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.4834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4702   -2.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -0.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -1.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -1.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    1.4396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    2.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    0.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0002833
     RDKit          3D
Testosterone sulfate
 53 56  0  0  0  0  0  0  0  0999 V2000
    1.9588   -0.8341    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    0.0381   -0.1128 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3351    1.4028    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    1.4237    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    0.4187   -0.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2789   -0.8925   -0.4737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2181   -1.7648   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -2.1549   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.9637    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039   -1.0257    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    0.1301    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079   -0.0271    1.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    1.4738    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    1.5198    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    0.2664    0.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0537    0.2600    2.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -0.5567   -1.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7602   -1.6772   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -1.0579   -1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    0.0515   -0.8208 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1964   -0.1401    0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418    1.1234    0.2954 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6418    0.6622    0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    1.9493    1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    2.1518   -1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -1.9095    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -0.4748    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -0.7223    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    1.8435    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    2.0385   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    2.4443    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    1.3746    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    0.8365   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -1.4021    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -2.7101   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -1.2799   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -2.6517    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -2.8454   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -1.9412    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    1.9312   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    2.0896    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    2.3873    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    1.6714   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -0.2692    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -0.2798    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    1.3095    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    0.2412   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -2.5652   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -1.8911   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -1.8493   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.5719   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    1.0532   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    2.3656   -1.1926 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  2  0
 22 24  2  0
 22 25  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  6
  6 34  1  1
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  6
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  6
 25 53  1  0
M  END

Untitled Document-5
  Mrv0541 02231219362D          

 28 31  0  0  0  0            999 V2000
   -2.7557   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -1.0090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0412   -0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -1.0090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6123   -0.5965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8167   -0.5965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8167    0.2285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1022    0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.4834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4702   -2.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -0.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -1.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -1.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    1.4396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    2.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    0.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002833

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
WAQBISPOEAOCOG-DYKIIFRCSA-N

> <FORMULA>
C19H28O5S

> <MOLECULAR_WEIGHT>
368.488

> <EXACT_MASS>
368.165744696

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.5940555430969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
3.420409065666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.086852914245053

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2597240080620589

> <JCHEM_PKA_STRONGEST_BASIC>
-4.817560735492096

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
94.42159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testosterone sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002833
     RDKit          3D
Testosterone sulfate
 53 56  0  0  0  0  0  0  0  0999 V2000
    1.9588   -0.8341    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    0.0381   -0.1128 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3351    1.4028    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    1.4237    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    0.4187   -0.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2789   -0.8925   -0.4737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2181   -1.7648   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -2.1549   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.9637    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039   -1.0257    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    0.1301    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079   -0.0271    1.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    1.4738    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    1.5198    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    0.2664    0.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0537    0.2600    2.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -0.5567   -1.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7602   -1.6772   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -1.0579   -1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    0.0515   -0.8208 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1964   -0.1401    0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418    1.1234    0.2954 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6418    0.6622    0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    1.9493    1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    2.1518   -1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -1.9095    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -0.4748    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -0.7223    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    1.8435    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    2.0385   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    2.4443    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    1.3746    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    0.8365   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -1.4021    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -2.7101   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -1.2799   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -2.6517    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -2.8454   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -1.9412    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    1.9312   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    2.0896    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    2.3873    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    1.6714   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -0.2692    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -0.2798    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    1.3095    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    0.2412   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -2.5652   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -1.8911   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -1.8493   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.5719   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    1.0532   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    2.3656   -1.1926 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  2  0
 22 24  2  0
 22 25  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  6
  6 34  1  1
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  6
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  6
 25 53  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-5                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.144  -1.883   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.144  -3.423   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.810  -4.193   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.477  -3.423   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.477  -1.883   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.810  -1.113   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.143  -4.193   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.191  -3.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.191  -1.883   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.143  -1.113   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.525  -1.113   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.525   0.427   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.191   1.197   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.143   0.427   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.989  -1.589   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.894  -0.343   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.989   0.902   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.478  -4.193   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.477  -0.343   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       0.191  -0.343   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       1.525   1.967   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.465   2.367   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0      -1.143  -2.653   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.525  -2.653   0.000  0.00  0.00           H+0
HETATM   25  S   UNK     0       4.971   2.687   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0       4.651   4.193   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.291   1.181   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.478   3.007   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   19                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   20                                             
CONECT   10    9    5   14   23                                             
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   21                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   22                                                  
CONECT   18    2                                                            
CONECT   19    5                                                            
CONECT   20    9                                                            
CONECT   21   12                                                            
CONECT   22   17   25                                                       
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   22   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0002833
HETATM    1  C1  UNL     1       1.959  -0.834   1.105  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.897   0.038  -0.113  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.335   1.403   0.172  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.103   1.424   0.488  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.963   0.419  -0.185  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.279  -0.892  -0.474  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.218  -1.765  -1.277  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.326  -2.155  -0.329  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.000  -0.964   0.217  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.304  -1.026   0.405  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.000   0.130   0.942  1.00  0.00           C  
HETATM   12  O1  UNL     1      -6.008  -0.027   1.649  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.487   1.474   0.631  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.074   1.520   0.176  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.274   0.266   0.556  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.054   0.260   2.061  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.978  -0.557  -1.189  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.760  -1.677  -1.730  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.160  -1.058  -1.843  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.208   0.051  -0.821  1.00  0.00           C  
HETATM   21  O2  UNL     1       4.196  -0.140   0.133  1.00  0.00           O  
HETATM   22  S1  UNL     1       5.242   1.123   0.295  1.00  0.00           S  
HETATM   23  O3  UNL     1       6.642   0.662   0.679  1.00  0.00           O  
HETATM   24  O4  UNL     1       4.770   1.949   1.487  1.00  0.00           O  
HETATM   25  O5  UNL     1       5.277   2.152  -1.016  1.00  0.00           O  
HETATM   26  H1  UNL     1       1.823  -1.909   0.888  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.238  -0.475   1.893  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.972  -0.722   1.565  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.930   1.843   0.999  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.583   2.038  -0.728  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.504   2.444   0.213  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.233   1.375   1.599  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.228   0.837  -1.202  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.122  -1.402   0.498  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.656  -2.710  -1.507  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.593  -1.280  -2.182  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.822  -2.652   0.551  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.055  -2.845  -0.801  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.863  -1.941   0.159  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.191   1.931  -0.111  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.611   2.090   1.555  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.557   2.387   0.627  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.041   1.671  -0.920  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.910  -0.269   2.567  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.151  -0.280   2.361  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.100   1.310   2.418  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.822   0.241  -1.923  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.764  -2.565  -1.095  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.432  -1.891  -2.777  1.00  0.00           H  
HETATM   50  H25 UNL     1       3.885  -1.849  -1.682  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.272  -0.572  -2.851  1.00  0.00           H  
HETATM   52  H27 UNL     1       3.348   1.053  -1.278  1.00  0.00           H  
HETATM   53  H28 UNL     1       6.232   2.366  -1.193  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   17   20
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   15   33
CONECT    6    7   17   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   10   15
CONECT   10   11   39
CONECT   11   12   12   13
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16
CONECT   16   44   45   46
CONECT   17   18   47
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   52
CONECT   21   22
CONECT   22   23   23   24   24
CONECT   22   25
CONECT   25   53
END

HMDB0002833
     RDKit          3D
Testosterone sulfate
 53 56  0  0  0  0  0  0  0  0999 V2000
    1.9588   -0.8341    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    0.0381   -0.1128 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3351    1.4028    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    1.4237    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    0.4187   -0.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2789   -0.8925   -0.4737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2181   -1.7648   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -2.1549   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.9637    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039   -1.0257    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    0.1301    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079   -0.0271    1.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    1.4738    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    1.5198    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    0.2664    0.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0537    0.2600    2.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -0.5567   -1.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7602   -1.6772   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -1.0579   -1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    0.0515   -0.8208 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1964   -0.1401    0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418    1.1234    0.2954 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6418    0.6622    0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    1.9493    1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    2.1518   -1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -1.9095    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -0.4748    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -0.7223    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    1.8435    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    2.0385   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    2.4443    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    1.3746    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    0.8365   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -1.4021    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -2.7101   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -1.2799   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -2.6517    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -2.8454   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -1.9412    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    1.9312   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    2.0896    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    2.3873    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    1.6714   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -0.2692    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -0.2798    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    1.3095    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    0.2412   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -2.5652   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -1.8911   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -1.8493   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.5719   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    1.0532   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    2.3656   -1.1926 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  2  0
 22 24  2  0
 22 25  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  6
  6 34  1  1
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  6
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  6
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Testosterone-17beta-sulfate	ChEBI
Testosterone-17b-sulfate	Generator
Testosterone-17b-sulfuric acid	Generator
Testosterone-17b-sulphate	Generator
Testosterone-17b-sulphuric acid	Generator
Testosterone-17beta-sulfuric acid	Generator
Testosterone-17beta-sulphate	Generator
Testosterone-17beta-sulphuric acid	Generator
Testosterone-17β-sulfate	Generator
Testosterone-17β-sulfuric acid	Generator
Testosterone-17β-sulphate	Generator
Testosterone-17β-sulphuric acid	Generator
Testosterone sulfuric acid	Generator
Testosterone sulphate	Generator
Testosterone sulphuric acid	Generator
17-O-Sulfotestosterone	HMDB
17beta-(Sulfooxy)androst-4-en-3-one	HMDB
Testosterone 17-sulfate	HMDB
Testosterone 17-sulphate	HMDB
Testosterone 17b-sulfate	HMDB
Testosterone 17b-sulphate	HMDB
Testosterone hydrogen sulfate	HMDB
Testosterone hydrogen sulphate	HMDB
Testosterone monosulfate	HMDB
Testosterone monosulphate	HMDB
Testosterone-17-sulfate	HMDB
Testosterone-17-sulphate	HMDB
AndroGel	HMDB
AstraZeneca brand OF testosterone	HMDB
GlaxoSmithKline brand OF testosterone	HMDB
Hauck brand OF testosterone	HMDB
Schering brand OF testosterone	HMDB
Testolin	HMDB
Testosterone-17-sulfate, (17alpha)-isomer	HMDB
Testosterone-17-sulfate, ammonium salt	HMDB
Testosterone-17-sulfate, sodium salt	HMDB
17 beta Hydroxy 4 androsten 3 one	HMDB
17 beta Hydroxy 8 alpha 4 androsten 3 one	HMDB
Histerone	HMDB
Sustanon	HMDB
17-beta-Hydroxy-4-androsten-3-one	HMDB
Faulding brand OF testosterone	HMDB
Ferring brand OF testosterone	HMDB
8 Isotestosterone	HMDB
8-Isotestosterone	HMDB
Paladin brand OF testosterone	HMDB
Pasadena brand OF testosterone	HMDB
Solvay brand OF testosterone	HMDB
Sterotate	HMDB
Testosterone	HMDB
Unimed brand OF testosterone	HMDB
Dr. kade brand OF testosterone	HMDB
Testim	HMDB
Testopel	HMDB
Andropatch	HMDB
CEPA brand OF testosterone	HMDB
Ortho brand OF testosterone	HMDB
17-beta-Hydroxy-8 alpha-4-androsten-3-one	HMDB
Auxilium pharmaceuticals inc. brand OF testosterone	HMDB
Bartor brand OF testosterone	HMDB
Ulmer brand OF testosterone	HMDB
Watson brand OF testosterone	HMDB
Androderm	HMDB
Androtop	HMDB
SmithKline beecham brand OF testosterone	HMDB
Testoderm	HMDB

Chemical Formula

C₁₉H₂₈O₅S

Average Molecular Weight

368.488

Monoisotopic Molecular Weight

368.165744696

IUPAC Name

[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]oxidanesulfonic acid

Traditional Name

testosterone sulfate

CAS Registry Number

651-45-6

SMILES

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

InChI Identifier

InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17-,18-,19-/m0/s1

InChI Key

WAQBISPOEAOCOG-DYKIIFRCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
Androgen-skeleton
Androstane-skeleton
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ketone
Cyclic ketone
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

steroid sulfate (CHEBI:84094 )
3-oxo steroid (CHEBI:84094 )
androstanoid (CHEBI:84094 )
Sulfates (LMST05020032 )

Ontology

Not Available

Non-excretory biofluid

Semen (HMDB: HMDB0002833)
Blood (HMDB: HMDB0002833)

Excreta

Urine (PMID: 18501914)

Skeletal Muscle (HMDB: HMDB0002833)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002833)

Source

Endogenous

Endogenous (HMDB: HMDB0002833)

Animal

Animal (HMDB: HMDB0002833)

Exogenous

Food

Food (HMDB: HMDB0002833)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0002833)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0002833)

Cellular process

Cell signaling (HMDB: HMDB0002833)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0002833)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002833)

Molecular messenger

Hormone (HMDB: HMDB0002833)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002833)

Emulsifier (HMDB: HMDB0002833)

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	0.007 g/L	ALOGPS
logP	0.13	ALOGPS
logP	3.42	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.42 m³·mol⁻¹	ChemAxon
Polarizability	39.59 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	187.814	31661259
DarkChem	[M-H]-	181.334	31661259
DeepCCS	[M-2H]-	219.071	30932474
DeepCCS	[M+Na]+	194.216	30932474
AllCCS	[M+H]+	189.1	32859911
AllCCS	[M+H-H2O]+	186.6	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	188.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Testosterone sulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	4187.7	Standard polar	33892256
Testosterone sulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	2792.4	Standard non polar	33892256
Testosterone sulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3305.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Testosterone sulfate,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3217.4	Semi standard non polar	33892256
Testosterone sulfate,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3168.3	Standard non polar	33892256
Testosterone sulfate,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3756.3	Standard polar	33892256
Testosterone sulfate,1TMS,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]2OS(=O)(=O)O	3152.3	Semi standard non polar	33892256
Testosterone sulfate,1TMS,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]2OS(=O)(=O)O	3024.9	Standard non polar	33892256
Testosterone sulfate,1TMS,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]2OS(=O)(=O)O	3854.6	Standard polar	33892256
Testosterone sulfate,2TMS,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]2OS(=O)(=O)O[Si](C)(C)C	3155.0	Semi standard non polar	33892256
Testosterone sulfate,2TMS,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]2OS(=O)(=O)O[Si](C)(C)C	3210.5	Standard non polar	33892256
Testosterone sulfate,2TMS,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]2OS(=O)(=O)O[Si](C)(C)C	3803.5	Standard polar	33892256
Testosterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3432.3	Semi standard non polar	33892256
Testosterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3450.1	Standard non polar	33892256
Testosterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3877.9	Standard polar	33892256
Testosterone sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](OS(=O)(=O)O)[C@@]3(C)CC[C@@H]12	3440.3	Semi standard non polar	33892256
Testosterone sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](OS(=O)(=O)O)[C@@]3(C)CC[C@@H]12	3317.7	Standard non polar	33892256
Testosterone sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](OS(=O)(=O)O)[C@@]3(C)CC[C@@H]12	3994.5	Standard polar	33892256
Testosterone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	3646.7	Semi standard non polar	33892256
Testosterone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	3770.1	Standard non polar	33892256
Testosterone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	3974.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Testosterone sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f76-0479000000-bdb3d4908eb17de0bf8e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Testosterone sulfate 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 sulfate 10V, Positive-QTOF	splash10-014i-0039000000-3c70201ac318944d2318	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone sulfate 20V, Positive-QTOF	splash10-00di-0291000000-40eaf6c5a80279466483	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone sulfate 40V, Positive-QTOF	splash10-0udl-4973000000-432f25c70a6a5a3f7b22	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone sulfate 10V, Negative-QTOF	splash10-014i-0029000000-c0079f3c134f1d99c4ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone sulfate 20V, Negative-QTOF	splash10-00kr-1092000000-705a336c46754ed24422	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone sulfate 40V, Negative-QTOF	splash10-008i-4090000000-c74eaf7f9b7239e6720b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone sulfate 10V, Negative-QTOF	splash10-014i-0009000000-c58c9c29bacda1fca240	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone sulfate 20V, Negative-QTOF	splash10-014j-7009000000-fd0f50e05b7ebfdcc66a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone sulfate 40V, Negative-QTOF	splash10-0002-9003000000-58fd5118dcd0e2d4f5c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone sulfate 10V, Positive-QTOF	splash10-014i-0019000000-810038c8bedbbf20ea25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone sulfate 20V, Positive-QTOF	splash10-0300-0891000000-45adc8bb06a4d3a47728	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Testosterone sulfate 40V, Positive-QTOF	splash10-0a4i-0910000000-abcfbb505d2cd01adbea	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Brain
Kidney
Liver
Placenta
Semen
Skeletal Muscle
Testis

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	0.0089 (0.0056-0.012) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	18501914	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

FDB023072

KNApSAcK ID

Not Available

Chemspider ID

106493

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

84094

Food Biomarker Ontology

Not Available

VMH ID

TSTSTERONES

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Holden, G. W.; Levi, I.; Bromley, R. Sodium testosterone sulfate. Journal of the American Chemical Society (1949), 71 3844.

Material Safety Data Sheet (MSDS)

Not Available

General References

Takanashi K: [Studies on 2-hydroxyestradiol 17-sulfate derived from fetoplacental unit: the antioxidant as a potential defense substance against preeclampsia]. Yakugaku Zasshi. 2003 Jun;123(6):399-411. [PubMed:12822484 ]
Laatikainen T, Apter D, Wahlstrom T: Steroids in spermatic and peripheral vein blood in testicular feminization. Fertil Steril. 1980 Nov;34(5):461-4. [PubMed:7439411 ]

Only showing the first 10 proteins. There are 46 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

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

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

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

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

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

Enzyme Details

4. UDP-glucuronosyltransferase 2B7

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

Enzyme Details

5. UDP-glucuronosyltransferase 2B15

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

Enzyme Details

6. UDP-glucuronosyltransferase 2A1

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

Enzyme Details

7. UDP-glucuronosyltransferase 1-1

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

Enzyme Details

8. UDP-glucuronosyltransferase 1-9

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

Enzyme Details

9. UDP-glucuronosyltransferase 1-3

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

Enzyme Details

10. UDP-glucuronosyltransferase 2B17

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. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:: UGT2B17
Uniprot ID:: O75795
Molecular weight:: 61094.915

Only showing the first 10 proteins. There are 46 proteins in total.

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Showing metabocard for Testosterone sulfate (HMDB0002833)

MOL for HMDB0002833 (Testosterone sulfate)

3D MOL for HMDB0002833 (Testosterone sulfate)

3D SDF for HMDB0002833 (Testosterone sulfate)

3D-SDF for HMDB0002833 (Testosterone sulfate)

PDB for HMDB0002833 (Testosterone sulfate)

3D PDB for HMDB0002833 (Testosterone sulfate)

SMILES for HMDB0002833 (Testosterone sulfate)

INCHI for HMDB0002833 (Testosterone sulfate)

Structure for HMDB0002833 (Testosterone sulfate)

3D Structure for HMDB0002833 (Testosterone sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes