NP-MRD: Showing NP-Card for Testosterone sulfate (NP0136919)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-12 17:05:55 UTC

Updated at

2022-05-12 17:17:56 UTC

NP-MRD ID

NP0136919

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Testosterone sulfate

Description

Testosterone sulfate, also known as 17-O-sulfotestosterone or androgel, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Testosterone sulfate was first documented in 1980 (PMID: 7439411). Testosterone sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (PMID: 12822484) (PMID: 21849521) (PMID: 3609707).

Structure

MOL 3D MOL SDF 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

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.2481   -0.4212    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -0.0315    0.1890 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3771    1.3364    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.5075   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.3198   -0.3049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2860   -0.9683    0.2543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2024   -2.1230    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -1.9195   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -0.6910   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069   -0.6071   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0553    0.6197    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    0.5354    0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549    1.9014   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    1.7744   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    0.4706    0.1990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4194    0.3874    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -1.0476   -0.4783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7824   -2.2746   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -1.7894   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -0.2923   -0.6431 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2616   -0.0356    0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063    1.0744   -0.4793 S   0  0  1  0  0  6  0  0  0  0  0  0
    6.3918    1.3414    0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    0.5111   -1.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    2.5366   -0.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    0.4970    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -1.2844    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -0.6354    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    1.8097   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707    1.9394    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834    1.9801    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    2.2796   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    0.1343   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -0.7363    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -3.0427   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -2.4265    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -1.8550   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -2.7681   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -1.4524   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027    2.3730   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    2.5987    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    1.9276   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    2.5826    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183    1.1797    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -0.5696    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    0.5944    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.7212   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -3.0127   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -2.7526    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -1.9614   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662   -2.3172   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.2864   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567    3.2381   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  1
 22 25  1  0
 22 23  2  0
 22 24  2  0
 20  2  1  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
  2 17  1  0
 15  5  1  0
  6 17  1  0
 15  9  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
  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
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>
NP0136919

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

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 Mass

368.4880 Da

Monoisotopic Mass

368.16574 Da

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

Not Available

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0002833

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

Not Available

References

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. doi: 10.1248/yakushi.123.399. [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. doi: 10.1016/s0015-0282(16)45138-1. [PubMed:7439411 ]
Schulze JJ, Thorngren JO, Garle M, Ekstrom L, Rane A: Androgen sulfation in healthy UDP-glucuronosyl transferase 2B17 enzyme-deficient men. J Clin Endocrinol Metab. 2011 Nov;96(11):3440-7. doi: 10.1210/jc.2011-0521. Epub 2011 Aug 17. [PubMed:21849521 ]
Huf PA, Bourne AR, Watson TG: Identification of testosterone sulfate in the plasma of the male lizard Tiliqua rugosa. Gen Comp Endocrinol. 1987 Jun;66(3):364-8. doi: 10.1016/0016-6480(87)90245-0. [PubMed:3609707 ]

Showing NP-Card for Testosterone sulfate (NP0136919)

MOL for NP0136919 (Testosterone sulfate)

3D MOL for NP0136919 (Testosterone sulfate)

3D SDF for NP0136919 (Testosterone sulfate)

3D-SDF for NP0136919 (Testosterone sulfate)

PDB for NP0136919 (Testosterone sulfate)

3D PDB for NP0136919 (Testosterone sulfate)

SMILES for NP0136919 (Testosterone sulfate)

INCHI for NP0136919 (Testosterone sulfate)

Structure for NP0136919 (Testosterone sulfate)

3D Structure for NP0136919 (Testosterone sulfate)