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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-11-30 15:51:22 UTC

Update Date

2022-03-07 02:51:29 UTC

HMDB ID

HMDB0013230

Secondary Accession Numbers

HMDB13230

Metabolite Identification

Common Name

Epitestosterone sulfate

Description

Epitestosterone sulfate belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Epitestosterone sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 02251208192D          

 26 29  0  0  1  0            999 V2000
   14.6193  -10.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4690  -11.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7577  -11.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401  -11.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0338  -12.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450  -13.0079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4563  -13.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4626  -12.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2452  -12.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7351  -12.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2556  -11.5273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4336  -10.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388  -13.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212  -14.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3099  -13.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923  -14.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8810  -13.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1635  -14.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873  -12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6049  -12.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3162  -12.9968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3225  -12.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2202  -10.4731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9716   -9.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689  -11.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0068  -10.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
 12 23  1  0  0  0  0
M  END

HMDB0013230
     RDKit          3D
Epitestosterone sulfate
 53 56  0  0  0  0  0  0  0  0999 V2000
   -2.5969    1.1976    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    0.2120    0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1256   -0.7245    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -1.2733    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -0.2577   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    1.0881   -0.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9870    1.9987   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    2.3656   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    1.1007   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    1.1455    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -0.0285    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    0.0287    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -1.3679    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -1.2702   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -0.1785    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4159   -0.4575    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    1.0560   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    0.3635   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    0.1148   -1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -0.4875   -0.3752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2724   -0.2501    0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655   -1.5224    0.7328 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.2989   -2.6002    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077   -1.0951    1.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066   -2.2161   -0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884    1.9487    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    0.6754    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    1.7566    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -0.2453    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -1.5861    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -1.8144    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -2.0812   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215   -0.5447   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    1.4672    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    1.3515   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    2.8855   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    2.8196    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    3.0450   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108    2.0874   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254   -1.8795   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -1.9464    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.9418   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -2.2589   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -1.5304    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    0.0442    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    0.0037    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    2.0819   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471    1.0056   -2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -0.5891   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -0.5668   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    1.1102   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -1.5719   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0873   -1.6678   -1.2846 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  0
  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  0
 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


  Mrv0541 02251208192D          

 26 29  0  0  1  0            999 V2000
   14.6193  -10.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4690  -11.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7577  -11.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401  -11.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0338  -12.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450  -13.0079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4563  -13.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4626  -12.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2452  -12.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7351  -12.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2556  -11.5273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4336  -10.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388  -13.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212  -14.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3099  -13.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923  -14.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8810  -13.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1635  -14.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873  -12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6049  -12.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3162  -12.9968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3225  -12.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2202  -10.4731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9716   -9.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689  -11.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0068  -10.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013230

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1CC[C@]1(C)[C@H](CCC21)OS(O)(=O)=O

> <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-FZPSTPAASA-N

> <FORMULA>
C19H28O5S

> <MOLECULAR_WEIGHT>
368.488

> <EXACT_MASS>
368.165744696

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.774934475275785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013230
     RDKit          3D
Epitestosterone sulfate
 53 56  0  0  0  0  0  0  0  0999 V2000
   -2.5969    1.1976    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    0.2120    0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1256   -0.7245    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -1.2733    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -0.2577   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    1.0881   -0.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9870    1.9987   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    2.3656   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    1.1007   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    1.1455    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -0.0285    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    0.0287    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -1.3679    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -1.2702   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -0.1785    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4159   -0.4575    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    1.0560   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    0.3635   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    0.1148   -1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -0.4875   -0.3752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2724   -0.2501    0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655   -1.5224    0.7328 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.2989   -2.6002    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077   -1.0951    1.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066   -2.2161   -0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884    1.9487    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    0.6754    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    1.7566    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -0.2453    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -1.5861    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -1.8144    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -2.0812   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215   -0.5447   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    1.4672    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    1.3515   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    2.8855   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    2.8196    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    3.0450   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108    2.0874   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254   -1.8795   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -1.9464    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.9418   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -2.2589   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -1.5304    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    0.0442    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    0.0037    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    2.0819   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471    1.0056   -2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -0.5891   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -0.5668   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    1.1102   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -1.5719   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0873   -1.6678   -1.2846 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  0
  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  0
 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                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      27.289 -20.467   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.009 -21.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.681 -21.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.342 -21.961   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.330 -23.501   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.657 -24.281   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      26.985 -25.062   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      26.997 -23.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.458 -24.009   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.372 -22.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.477 -21.518   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      28.809 -20.014   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      25.646 -25.821   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.306 -26.581   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.978 -25.801   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.639 -26.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.311 -25.780   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.972 -26.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.323 -24.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.662 -23.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.990 -24.261   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.002 -22.721   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0      30.278 -19.550   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      29.814 -18.081   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      30.742 -21.018   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      31.746 -19.086   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7    8   13                                             
CONECT    7    6                                                            
CONECT    8    2    6    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11   23                                                       
CONECT   13    6   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21    5   15   20   22                                             
CONECT   22   21                                                            
CONECT   23   24   25   26   12                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0013230
HETATM    1  C1  UNL     1      -2.597   1.198   1.409  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.992   0.212   0.397  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.126  -0.724   1.172  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.036  -1.273   0.404  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.874  -0.258  -0.279  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.214   1.088  -0.230  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.987   1.999  -1.183  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.256   2.366  -0.402  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.946   1.101  -0.061  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.271   1.146   0.012  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.078  -0.029   0.338  1.00  0.00           C  
HETATM   12  O1  UNL     1       6.231   0.029   0.816  1.00  0.00           O  
HETATM   13  C12 UNL     1       4.490  -1.368   0.086  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.098  -1.270  -0.492  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.288  -0.179   0.199  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.416  -0.457   1.698  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.235   1.056  -0.591  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.526   0.364  -1.892  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.018   0.115  -1.753  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.094  -0.488  -0.375  1.00  0.00           C  
HETATM   21  O2  UNL     1      -4.272  -0.250   0.281  1.00  0.00           O  
HETATM   22  S1  UNL     1      -5.166  -1.522   0.733  1.00  0.00           S  
HETATM   23  O3  UNL     1      -4.299  -2.600   1.320  1.00  0.00           O  
HETATM   24  O4  UNL     1      -6.108  -1.095   1.851  1.00  0.00           O  
HETATM   25  O5  UNL     1      -6.107  -2.216  -0.449  1.00  0.00           O  
HETATM   26  H1  UNL     1      -1.788   1.949   1.627  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.919   0.675   2.318  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.401   1.757   0.898  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.800  -0.245   2.142  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.752  -1.586   1.487  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.685  -1.814   1.144  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.348  -2.081  -0.270  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.921  -0.545  -1.371  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.295   1.467   0.809  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.278   1.351  -2.052  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.418   2.886  -1.471  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.902   2.820   0.547  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.844   3.045  -1.019  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.811   2.087  -0.176  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.125  -1.880  -0.666  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.533  -1.946   1.011  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.217  -0.942  -1.549  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.629  -2.259  -0.405  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.564  -1.530   1.886  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.348   0.044   2.092  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.584   0.004   2.230  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.612   2.082  -0.646  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.347   1.006  -2.776  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.009  -0.589  -2.029  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.303  -0.567  -2.557  1.00  0.00           H  
HETATM   51  H26 UNL     1      -3.504   1.110  -1.817  1.00  0.00           H  
HETATM   52  H27 UNL     1      -2.931  -1.572  -0.486  1.00  0.00           H  
HETATM   53  H28 UNL     1      -6.087  -1.668  -1.285  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

HMDB0013230
     RDKit          3D
Epitestosterone sulfate
 53 56  0  0  0  0  0  0  0  0999 V2000
   -2.5969    1.1976    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    0.2120    0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1256   -0.7245    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -1.2733    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -0.2577   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    1.0881   -0.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9870    1.9987   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    2.3656   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    1.1007   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    1.1455    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -0.0285    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    0.0287    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -1.3679    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -1.2702   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -0.1785    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4159   -0.4575    1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    1.0560   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    0.3635   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    0.1148   -1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -0.4875   -0.3752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2724   -0.2501    0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655   -1.5224    0.7328 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.2989   -2.6002    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077   -1.0951    1.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066   -2.2161   -0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884    1.9487    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    0.6754    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    1.7566    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -0.2453    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -1.5861    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -1.8144    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -2.0812   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215   -0.5447   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    1.4672    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    1.3515   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    2.8855   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    2.8196    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    3.0450   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108    2.0874   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254   -1.8795   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -1.9464    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.9418   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -2.2589   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -1.5304    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    0.0442    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    0.0037    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    2.0819   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471    1.0056   -2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -0.5891   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -0.5668   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    1.1102   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -1.5719   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0873   -1.6678   -1.2846 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  0
  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  0
 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
Epitestosterone sulfuric acid	Generator
Epitestosterone sulphate	Generator
Epitestosterone sulphuric acid	Generator

Chemical Formula

C₁₉H₂₈O₅S

Average Molecular Weight

368.488

Monoisotopic Molecular Weight

368.165744696

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1CC[C@]1(C)[C@H](CCC21)OS(O)(=O)=O

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-FZPSTPAASA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0013230)

Biofluid or Excreta

Urine (HMDB: HMDB0013230)

Tissue substructure

Hepatic tissue (HMDB: HMDB0013230)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013230)

Source

Endogenous

Endogenous (HMDB: HMDB0013230)

Animal

Animal (HMDB: HMDB0013230)

Exogenous

Food

Food (HMDB: HMDB0013230)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0013230)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0013230)

Cellular process

Cell signaling (HMDB: HMDB0013230)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0013230)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0013230)

Molecular messenger

Signaling molecule (HMDB: HMDB0013230)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0013230)

Emulsifier (HMDB: HMDB0013230)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.007 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	39.77 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]+	185.446	31661259
DarkChem	[M-H]-	181.804	31661259
DeepCCS	[M-2H]-	220.258	30932474
DeepCCS	[M+Na]+	195.487	30932474
AllCCS	[M+H]+	189.4	32859911
AllCCS	[M+H-H2O]+	186.9	32859911
AllCCS	[M+NH4]+	191.8	32859911
AllCCS	[M+Na]+	192.4	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
Epitestosterone sulfate	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1CC[C@]1(C)[C@H](CCC21)OS(O)(=O)=O	4191.7	Standard polar	33892256
Epitestosterone sulfate	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1CC[C@]1(C)[C@H](CCC21)OS(O)(=O)=O	2688.1	Standard non polar	33892256
Epitestosterone sulfate	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1CC[C@]1(C)[C@H](CCC21)OS(O)(=O)=O	3261.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epitestosterone sulfate,1TMS,isomer #1	C[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@@]43C)C1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3197.4	Semi standard non polar	33892256
Epitestosterone sulfate,1TMS,isomer #1	C[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@@]43C)C1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3172.4	Standard non polar	33892256
Epitestosterone sulfate,1TMS,isomer #1	C[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@@]43C)C1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3755.3	Standard polar	33892256
Epitestosterone sulfate,1TMS,isomer #2	C[C@]12CCC3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@@H]2OS(=O)(=O)O	3145.4	Semi standard non polar	33892256
Epitestosterone sulfate,1TMS,isomer #2	C[C@]12CCC3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@@H]2OS(=O)(=O)O	3022.6	Standard non polar	33892256
Epitestosterone sulfate,1TMS,isomer #2	C[C@]12CCC3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@@H]2OS(=O)(=O)O	3846.0	Standard polar	33892256
Epitestosterone sulfate,2TMS,isomer #1	C[C@]12CCC3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3121.5	Semi standard non polar	33892256
Epitestosterone sulfate,2TMS,isomer #1	C[C@]12CCC3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3211.7	Standard non polar	33892256
Epitestosterone sulfate,2TMS,isomer #1	C[C@]12CCC3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3807.1	Standard polar	33892256
Epitestosterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3417.2	Semi standard non polar	33892256
Epitestosterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3461.5	Standard non polar	33892256
Epitestosterone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3881.0	Standard polar	33892256
Epitestosterone sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1C3CC[C@H](OS(=O)(=O)O)[C@@]3(C)CCC12	3425.9	Semi standard non polar	33892256
Epitestosterone sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1C3CC[C@H](OS(=O)(=O)O)[C@@]3(C)CCC12	3320.0	Standard non polar	33892256
Epitestosterone sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1C3CC[C@H](OS(=O)(=O)O)[C@@]3(C)CCC12	3987.5	Standard polar	33892256
Epitestosterone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1C3CC[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3597.1	Semi standard non polar	33892256
Epitestosterone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1C3CC[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3776.1	Standard non polar	33892256
Epitestosterone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1C3CC[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3981.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epitestosterone sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f76-0479000000-d2761d978c39f2f7e6be	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitestosterone 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 - Epitestosterone sulfate 10V, Positive-QTOF	splash10-014i-0049000000-3708c7b1a80418a55202	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitestosterone sulfate 20V, Positive-QTOF	splash10-00di-0191000000-18fc480e5bdd293b549c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitestosterone sulfate 40V, Positive-QTOF	splash10-000l-3590000000-6dc417f5260aed0ec7dd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitestosterone sulfate 10V, Negative-QTOF	splash10-014i-0029000000-61f027e4b85b67b95be2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitestosterone sulfate 20V, Negative-QTOF	splash10-00kr-0092000000-9493df6d45b5c542175f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitestosterone sulfate 40V, Negative-QTOF	splash10-0ac9-4090000000-96c21dc26357a8ce3155	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitestosterone sulfate 10V, Positive-QTOF	splash10-014i-0009000000-e1dcb9d9a6ebd2a5f36c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitestosterone sulfate 20V, Positive-QTOF	splash10-00xr-0964000000-a8b0bb2544099e0c1f63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitestosterone sulfate 40V, Positive-QTOF	splash10-0a4i-0910000000-6f895f539f6c9d3a010e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitestosterone sulfate 10V, Negative-QTOF	splash10-014i-0009000000-c58c9c29bacda1fca240	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitestosterone sulfate 20V, Negative-QTOF	splash10-014i-0009000000-c58c9c29bacda1fca240	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitestosterone sulfate 40V, Negative-QTOF	splash10-0002-9308000000-c0175c720cd8350ac253	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB029347

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481699

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Epitestosterone sulfate (HMDB0013230)

MOL for HMDB0013230 (Epitestosterone sulfate)

3D MOL for HMDB0013230 (Epitestosterone sulfate)

3D SDF for HMDB0013230 (Epitestosterone sulfate)

3D-SDF for HMDB0013230 (Epitestosterone sulfate)

PDB for HMDB0013230 (Epitestosterone sulfate)

3D PDB for HMDB0013230 (Epitestosterone sulfate)

SMILES for HMDB0013230 (Epitestosterone sulfate)

INCHI for HMDB0013230 (Epitestosterone sulfate)

Structure for HMDB0013230 (Epitestosterone sulfate)

3D Structure for HMDB0013230 (Epitestosterone sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra