Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:02:26 UTC

Update Date

2022-03-07 02:51:26 UTC

HMDB ID

HMDB0012533

Secondary Accession Numbers

HMDB12533

Metabolite Identification

Common Name

11beta-Hydroxytestosterone

Description

11beta-Hydroxytestosterone belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. 11beta-Hydroxytestosterone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0012533
     RDKit          3D
11beta-Hydroxytestosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.0911    0.9672   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -0.1987   -0.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6358   -0.9868   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   -0.4550   -1.6260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2918    0.6780   -2.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -0.4125   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    0.4982    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311    1.9546    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    2.2925    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    1.1513    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881    1.3293    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    0.2812    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156    0.4989    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169   -1.1174    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -1.1584    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -0.1980   -0.3143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6110   -0.4296   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.2291    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.8164    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -1.0520    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -1.0869    0.1634 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7535   -0.7286   -0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    0.6109   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    1.7773   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    1.4019   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -1.0795   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -2.0171   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -1.3019   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.3774   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -1.4351    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524    0.2682    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    2.3720   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    2.4543    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    2.9647    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    2.9685   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    2.3103    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -1.7775   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378   -1.5229    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -0.9571    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -2.1739    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -1.4658   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    0.2631   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.3257   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.1632    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -1.7304    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613   -0.3700    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151   -0.1855    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -2.0091    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585   -2.1620   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036   -0.6585    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  6
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  6
 22 50  1  0
M  END


  Mrv0541 02251208062D          

 22 25  0  0  1  0            999 V2000
   14.3313  -10.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1796  -11.2399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4691  -10.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7505  -11.2273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7437  -12.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4543  -12.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472  -13.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7292  -13.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0183  -13.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3002  -13.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5896  -13.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8716  -13.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5964  -12.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3144  -12.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0257  -12.4585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0401  -11.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1729  -12.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550  -12.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4459  -11.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9666  -10.9921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2695  -10.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0396  -10.5702    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 17  1  0  0  0  0
  2 20  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 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
  4 22  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0012533

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13?,14?,15-,16-,17?,18-,19-/m0/s1

> <INCHI_KEY>
YQDZGFAYWGWSJK-UALLODJUSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.80824610799756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,14S,15S,17S)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.056658500666667

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.112652389170865

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.483112915121072

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8462904177952044

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.0223

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,14S,15S,17S)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012533
     RDKit          3D
11beta-Hydroxytestosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.0911    0.9672   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -0.1987   -0.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6358   -0.9868   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   -0.4550   -1.6260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2918    0.6780   -2.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -0.4125   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    0.4982    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311    1.9546    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    2.2925    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    1.1513    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881    1.3293    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    0.2812    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156    0.4989    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169   -1.1174    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -1.1584    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -0.1980   -0.3143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6110   -0.4296   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.2291    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.8164    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -1.0520    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -1.0869    0.1634 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7535   -0.7286   -0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    0.6109   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    1.7773   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    1.4019   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -1.0795   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -2.0171   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -1.3019   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.3774   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -1.4351    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524    0.2682    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    2.3720   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    2.4543    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    2.9647    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    2.9685   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    2.3103    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -1.7775   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378   -1.5229    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -0.9571    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -2.1739    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -1.4658   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    0.2631   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.3257   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.1632    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -1.7304    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613   -0.3700    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151   -0.1855    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -2.0091    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585   -2.1620   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036   -0.6585    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  6
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  6
 22 50  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      26.752 -19.467   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.469 -20.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.142 -20.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.801 -20.958   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.788 -22.498   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.115 -23.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.101 -24.819   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.761 -25.577   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.434 -24.796   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.094 -25.555   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.767 -24.772   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.427 -25.531   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.780 -23.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.120 -22.474   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.448 -23.256   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.475 -21.475   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.456 -22.521   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.916 -23.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.832 -21.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.938 -20.519   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      28.503 -19.009   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.474 -19.731   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17   20                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15    5    9   14   16                                             
CONECT   16   15                                                            
CONECT   17    2    6   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    2   19   21                                                  
CONECT   21   20                                                            
CONECT   22    4                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0012533
HETATM    1  C1  UNL     1       3.091   0.967  -1.069  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.394  -0.199  -0.370  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.636  -0.987  -1.363  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.218  -0.455  -1.626  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.292   0.678  -2.336  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.455  -0.413  -0.301  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.220   0.498   0.697  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.031   1.955   0.458  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.399   2.292   0.312  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.326   1.151   0.180  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.588   1.329   0.518  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.604   0.281   0.434  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.816   0.499   0.283  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.117  -1.117   0.540  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.615  -1.158   0.682  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.936  -0.198  -0.314  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.611  -0.430  -1.620  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.680   0.229   0.850  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.965  -0.816   1.910  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.459  -1.052   1.652  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.520  -1.087   0.163  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.753  -0.729  -0.337  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.055   0.611  -1.537  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.339   1.777  -0.348  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.496   1.402  -1.870  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.208  -1.079  -2.285  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.476  -2.017  -0.938  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.247  -1.302  -2.203  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.357   1.377  -2.235  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.295  -1.435   0.118  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.252   0.268   1.682  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.691   2.372  -0.329  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.427   2.454   1.395  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.699   2.965   1.170  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.572   2.969  -0.583  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.916   2.310   0.885  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.489  -1.778  -0.261  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.538  -1.523   1.502  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.280  -0.957   1.703  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.285  -2.174   0.380  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.058  -1.466  -1.675  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.492   0.263  -1.766  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.009  -0.326  -2.514  1.00  0.00           H  
HETATM   44  H22 UNL     1       2.192   1.163   1.228  1.00  0.00           H  
HETATM   45  H23 UNL     1       1.385  -1.730   1.794  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.861  -0.370   2.939  1.00  0.00           H  
HETATM   47  H25 UNL     1       4.015  -0.186   2.061  1.00  0.00           H  
HETATM   48  H26 UNL     1       3.790  -2.009   2.086  1.00  0.00           H  
HETATM   49  H27 UNL     1       3.358  -2.162  -0.143  1.00  0.00           H  
HETATM   50  H28 UNL     1       5.404  -0.659   0.401  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   18   21
CONECT    3    4   26   27
CONECT    4    5    6   28
CONECT    5   29
CONECT    6    7   16   30
CONECT    7    8   18   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   11   16
CONECT   11   12   36
CONECT   12   13   13   14
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17
CONECT   17   41   42   43
CONECT   18   19   44
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   22   49
CONECT   22   50
END

HMDB0012533
     RDKit          3D
11beta-Hydroxytestosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.0911    0.9672   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -0.1987   -0.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6358   -0.9868   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   -0.4550   -1.6260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2918    0.6780   -2.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -0.4125   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    0.4982    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311    1.9546    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    2.2925    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    1.1513    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881    1.3293    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    0.2812    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156    0.4989    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169   -1.1174    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -1.1584    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -0.1980   -0.3143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6110   -0.4296   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.2291    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.8164    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -1.0520    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -1.0869    0.1634 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7535   -0.7286   -0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    0.6109   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    1.7773   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    1.4019   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -1.0795   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -2.0171   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -1.3019   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.3774   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -1.4351    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524    0.2682    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    2.3720   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    2.4543    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    2.9647    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    2.9685   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    2.3103    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -1.7775   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378   -1.5229    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -0.9571    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -2.1739    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -1.4658   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    0.2631   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.3257   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.1632    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -1.7304    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613   -0.3700    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151   -0.1855    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -2.0091    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585   -2.1620   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036   -0.6585    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  6
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  6
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11b-Hydroxytestosterone	Generator
11Β-hydroxytestosterone	Generator
11beta,17beta-Dihydroxyandrost-4-en-3-one	HMDB

Chemical Formula

C₁₉H₂₈O₃

Average Molecular Weight

304.4238

Monoisotopic Molecular Weight

304.203844762

IUPAC Name

(2R,14S,15S,17S)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

(2R,14S,15S,17S)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

CAS Registry Number

1816-85-9

SMILES

C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@@H]2O

InChI Identifier

InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13?,14?,15-,16-,17?,18-,19-/m0/s1

InChI Key

YQDZGFAYWGWSJK-UALLODJUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
3-oxo-delta-4-steroid
3-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0012533)
Cell membrane (HMDB: HMDB0012533)

Biofluid or Excreta

Urine (HMDB: HMDB0012533)

Tissue substructure

Hepatic tissue (HMDB: HMDB0012533)

Cellular substructure

Extracellular (HMDB: HMDB0012533)
Membrane (HMDB: HMDB0012533)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012533)

Source

Endogenous

Endogenous (HMDB: HMDB0012533)

Animal

Animal (HMDB: HMDB0012533)

Exogenous

Food

Food (HMDB: HMDB0012533)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0012533)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0012533)

Cellular process

Cell signaling (HMDB: HMDB0012533)

System process

Reproduction (HMDB: HMDB0012533)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0012533)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012533)

Molecular messenger

Signaling molecule (HMDB: HMDB0012533)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012533)

Emulsifier (HMDB: HMDB0012533)

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	0.09 g/L	ALOGPS
logP	1.81	ALOGPS
logP	2.06	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.48	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	86.02 m³·mol⁻¹	ChemAxon
Polarizability	34.81 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]+	173.345	31661259
DarkChem	[M-H]-	169.959	31661259
DeepCCS	[M-2H]-	205.272	30932474
DeepCCS	[M+Na]+	180.425	30932474
AllCCS	[M+H]+	177.7	32859911
AllCCS	[M+H-H2O]+	174.7	32859911
AllCCS	[M+NH4]+	180.5	32859911
AllCCS	[M+Na]+	181.4	32859911
AllCCS	[M-H]-	180.5	32859911
AllCCS	[M+Na-2H]-	180.6	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11beta-Hydroxytestosterone	C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@@H]2O	3943.2	Standard polar	33892256
11beta-Hydroxytestosterone	C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@@H]2O	2746.6	Standard non polar	33892256
11beta-Hydroxytestosterone	C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@@H]2O	2985.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11beta-Hydroxytestosterone,1TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)C3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@@H]2O	2883.2	Semi standard non polar	33892256
11beta-Hydroxytestosterone,1TMS,isomer #2	C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C	2904.8	Semi standard non polar	33892256
11beta-Hydroxytestosterone,1TMS,isomer #3	C[C@]12C[C@H](O)C3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@@H]2O	2811.2	Semi standard non polar	33892256
11beta-Hydroxytestosterone,2TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)C3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C	2869.6	Semi standard non polar	33892256
11beta-Hydroxytestosterone,2TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@@H]2O	2744.2	Semi standard non polar	33892256
11beta-Hydroxytestosterone,2TMS,isomer #3	C[C@]12C[C@H](O)C3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C	2809.8	Semi standard non polar	33892256
11beta-Hydroxytestosterone,3TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C	2756.7	Semi standard non polar	33892256
11beta-Hydroxytestosterone,3TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C	2819.8	Standard non polar	33892256
11beta-Hydroxytestosterone,3TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C	3071.5	Standard polar	33892256
11beta-Hydroxytestosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CC[C@]3(C)C21	3133.5	Semi standard non polar	33892256
11beta-Hydroxytestosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C	3165.6	Semi standard non polar	33892256
11beta-Hydroxytestosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CCC1C3CC[C@H](O)[C@@]3(C)C[C@H](O)C12	3074.5	Semi standard non polar	33892256
11beta-Hydroxytestosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)C(CC[C@@H]2O[Si](C)(C)C(C)(C)C)C2CCC3=CC(=O)CC[C@]3(C)C21	3376.9	Semi standard non polar	33892256
11beta-Hydroxytestosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CCC1C3CC[C@H](O)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)C12	3219.4	Semi standard non polar	33892256
11beta-Hydroxytestosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CCC1C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O)C12	3299.4	Semi standard non polar	33892256
11beta-Hydroxytestosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CCC1C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)C12	3392.0	Semi standard non polar	33892256
11beta-Hydroxytestosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CCC1C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)C12	3512.3	Standard non polar	33892256
11beta-Hydroxytestosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CCC1C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)C12	3386.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11beta-Hydroxytestosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-1490000000-dc3a8637553ec30a81af	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11beta-Hydroxytestosterone GC-MS (2 TMS) - 70eV, Positive	splash10-001i-6416900000-47f5e5efe9ebc3c0c60c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11beta-Hydroxytestosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11beta-Hydroxytestosterone 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 - 11beta-Hydroxytestosterone 10V, Positive-QTOF	splash10-00kr-0092000000-d9d4c1c317457f2cd8b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11beta-Hydroxytestosterone 20V, Positive-QTOF	splash10-0ap0-0190000000-4c7bbe3784b787407369	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11beta-Hydroxytestosterone 40V, Positive-QTOF	splash10-0aor-4290000000-12d89219e86f42485bd3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11beta-Hydroxytestosterone 10V, Negative-QTOF	splash10-0udi-0049000000-636215ca584ee024fa71	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11beta-Hydroxytestosterone 20V, Negative-QTOF	splash10-0udr-0098000000-a05c39e18149db0aee36	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11beta-Hydroxytestosterone 40V, Negative-QTOF	splash10-05g3-2090000000-3f14dd2657cd68ffee03	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11beta-Hydroxytestosterone 10V, Positive-QTOF	splash10-0a4r-0079000000-cf676a386df1d37c40ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11beta-Hydroxytestosterone 20V, Positive-QTOF	splash10-02ti-1490000000-5fbd372576f2bfb7fbf6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11beta-Hydroxytestosterone 40V, Positive-QTOF	splash10-01ox-7940000000-6609b365d4f5ace80acb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11beta-Hydroxytestosterone 10V, Negative-QTOF	splash10-0udi-0009000000-93986d59045cc7fce551	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11beta-Hydroxytestosterone 20V, Negative-QTOF	splash10-0udi-0009000000-dc144522dc3fe4299e0a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11beta-Hydroxytestosterone 40V, Negative-QTOF	splash10-0udi-0297000000-3915f43c121e8b1e71d5	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB029113

KNApSAcK ID

Not Available

Chemspider ID

7993705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9817955

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 11beta-Hydroxytestosterone (HMDB0012533)

MOL for HMDB0012533 (11beta-Hydroxytestosterone)

3D MOL for HMDB0012533 (11beta-Hydroxytestosterone)

3D SDF for HMDB0012533 (11beta-Hydroxytestosterone)

3D-SDF for HMDB0012533 (11beta-Hydroxytestosterone)

PDB for HMDB0012533 (11beta-Hydroxytestosterone)

3D PDB for HMDB0012533 (11beta-Hydroxytestosterone)

SMILES for HMDB0012533 (11beta-Hydroxytestosterone)

INCHI for HMDB0012533 (11beta-Hydroxytestosterone)

Structure for HMDB0012533 (11beta-Hydroxytestosterone)

3D Structure for HMDB0012533 (11beta-Hydroxytestosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra