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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:53:46 UTC

Update Date

2022-03-07 03:17:38 UTC

HMDB ID

HMDB0060089

Secondary Accession Numbers

HMDB60089

Metabolite Identification

Common Name

w Hydroxy testosterone

Description

w Hydroxy testosterone 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. Thus, W hydroxy testosterone is considered to be a steroid lipid molecule. w Hydroxy testosterone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0060089
     RDKit          3D
w Hydroxy testosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.9338    1.2148   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.1449   -0.5833 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4621   -0.4558   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    0.3538   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -0.0615   -0.4294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2474    0.4559    0.7301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3645    0.5567    2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    0.4465    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -0.1083    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -0.9698    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -1.5537   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246   -1.8982   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -1.7045   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.2997   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109    0.3369   -0.3879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1910    1.8419   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    2.5540    0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -0.3910    0.6655 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4783   -0.2238    1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -1.0255    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -1.1423   -0.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5761   -0.7655   -1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    1.2903    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    1.2649   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    2.0548   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -0.0509   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.5217   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    0.3762   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165    1.4119   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -1.1741   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    1.4902    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -0.2384    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    1.5117    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -0.1507    3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    1.4327    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -1.2679    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -2.3903   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -2.0439   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -0.3458   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    0.3053   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    2.0919   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    2.0348   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    3.4698    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -1.4514    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -0.6519    2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.8222    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.5587    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -2.0567    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -2.1421   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -0.5282   -1.9398 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
  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
 16 17  1  0
  6 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
 15  5  1  0
 15  9  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  0
  4 29  1  0
  5 30  1  1
  6 31  1  6
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  1
 22 50  1  0
M  END


  Mrv0541 05091313532D          

 22 25  0  0  0  0            999 V2000
    2.1794    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    2.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    1.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5392    1.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1953    1.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6441    1.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8195    1.0691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8683    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  1  0  0  0
 15  4  1  6  0  0  0
 15 14  1  0  0  0  0
 16  7  1  6  0  0  0
 16 14  1  0  0  0  0
 17  5  1  0  0  0  0
 18  1  1  6  0  0  0
 18  8  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  6  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  2  0  0  0  0
 17 22  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0060089

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1

> <INCHI_KEY>
YLTCTXBDDHSLCS-KOUJMVCDSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.97878054368067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10R,11S,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.084652141

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.184199496179385

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.73839920608356

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6232056268077709

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.20449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-hydroxytestosterone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060089
     RDKit          3D
w Hydroxy testosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.9338    1.2148   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.1449   -0.5833 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4621   -0.4558   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    0.3538   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -0.0615   -0.4294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2474    0.4559    0.7301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3645    0.5567    2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    0.4465    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -0.1083    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -0.9698    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -1.5537   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246   -1.8982   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -1.7045   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.2997   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109    0.3369   -0.3879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1910    1.8419   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    2.5540    0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -0.3910    0.6655 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4783   -0.2238    1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -1.0255    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -1.1423   -0.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5761   -0.7655   -1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    1.2903    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    1.2649   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    2.0548   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -0.0509   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.5217   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    0.3762   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165    1.4119   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -1.1741   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    1.4902    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -0.2384    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    1.5117    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -0.1507    3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    1.4327    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -1.2679    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -2.3903   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -2.0439   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -0.3458   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    0.3053   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    2.0919   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    2.0348   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    3.4698    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -1.4514    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -0.6519    2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.8222    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.5587    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -2.0567    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -2.1421   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -0.5282   -1.9398 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
  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
 16 17  1  0
  6 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
 15  5  1  0
 15  9  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  0
  4 29  1  0
  5 30  1  1
  6 31  1  6
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  1
 22 50  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       4.068   0.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.682   5.435   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.834   5.164   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.089   4.389   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.364   3.525   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.660   1.903   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.888   1.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.404   0.818   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.144   1.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.191   4.528   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.628   1.361   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.675   4.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.183   3.351   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.357   3.715   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.873   3.444   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.365   2.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.936   2.046   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.396   1.996   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.151   2.809   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.621   0.183   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.699   3.622   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.881   0.830   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2    3   12                                                       
CONECT    3    2   14                                                       
CONECT    4    5   15                                                       
CONECT    5    4   17                                                       
CONECT    6    9   13                                                       
CONECT    7    8   16                                                       
CONECT    8    7   18                                                       
CONECT    9    6   19                                                       
CONECT   10   12   13                                                       
CONECT   11   19   20                                                       
CONECT   12    2   10   19                                                  
CONECT   13    6   10   21                                                  
CONECT   14    3   15   16                                                  
CONECT   15    4   14   18                                                  
CONECT   16    7   14   19                                                  
CONECT   17    5   18   22                                                  
CONECT   18    1    8   15   17                                             
CONECT   19    9   11   12   16                                             
CONECT   20   11                                                            
CONECT   21   13                                                            
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0060089
HETATM    1  C1  UNL     1       2.934   1.215  -0.623  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.298  -0.145  -0.583  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.462  -0.456  -1.770  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.164   0.354  -1.667  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.572  -0.062  -0.429  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.247   0.456   0.730  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.365   0.557   2.046  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.843   0.447   2.195  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.493  -0.108   0.948  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.468  -0.970   1.152  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.147  -1.554  -0.003  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.325  -1.898  -0.018  1.00  0.00           O  
HETATM   13  C12 UNL     1      -3.261  -1.704  -1.209  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.771  -0.300  -1.480  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.011   0.337  -0.388  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.191   1.842  -0.549  1.00  0.00           C  
HETATM   17  O2  UNL     1      -1.558   2.554   0.439  1.00  0.00           O  
HETATM   18  C16 UNL     1       1.490  -0.391   0.665  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.478  -0.224   1.728  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.660  -1.026   1.176  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.418  -1.142  -0.336  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.576  -0.766  -1.010  1.00  0.00           O  
HETATM   23  H1  UNL     1       3.714   1.290   0.162  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.496   1.265  -1.595  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.248   2.055  -0.618  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.975  -0.051  -2.682  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.282  -1.522  -1.896  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.384   0.376  -2.593  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.516   1.412  -1.480  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.546  -1.174  -0.391  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.588   1.490   0.418  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.104  -0.238   2.705  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.060   1.512   2.575  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.112  -0.151   3.090  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.335   1.433   2.337  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.799  -1.268   2.151  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.429  -2.390  -0.960  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.845  -2.044  -2.086  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.265  -0.346  -2.458  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.696   0.305  -1.657  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.778   2.092  -1.559  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.273   2.035  -0.597  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.927   3.470   0.455  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.155  -1.451   0.625  1.00  0.00           H  
HETATM   45  H23 UNL     1       2.204  -0.652   2.714  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.777   0.822   1.912  1.00  0.00           H  
HETATM   47  H25 UNL     1       4.621  -0.559   1.393  1.00  0.00           H  
HETATM   48  H26 UNL     1       3.556  -2.057   1.581  1.00  0.00           H  
HETATM   49  H27 UNL     1       3.069  -2.142  -0.619  1.00  0.00           H  
HETATM   50  H28 UNL     1       4.419  -0.528  -1.940  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   18   21
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   15   30
CONECT    6    7   18   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   10   15
CONECT   10   11   36
CONECT   11   12   12   13
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16
CONECT   16   17   41   42
CONECT   17   43
CONECT   18   19   44
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   22   49
CONECT   22   50
END

HMDB0060089
     RDKit          3D
w Hydroxy testosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.9338    1.2148   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.1449   -0.5833 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4621   -0.4558   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    0.3538   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -0.0615   -0.4294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2474    0.4559    0.7301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3645    0.5567    2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    0.4465    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -0.1083    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -0.9698    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -1.5537   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246   -1.8982   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -1.7045   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.2997   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109    0.3369   -0.3879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1910    1.8419   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    2.5540    0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -0.3910    0.6655 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4783   -0.2238    1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -1.0255    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -1.1423   -0.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5761   -0.7655   -1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    1.2903    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    1.2649   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    2.0548   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -0.0509   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.5217   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    0.3762   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165    1.4119   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -1.1741   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    1.4902    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -0.2384    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    1.5117    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -0.1507    3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    1.4327    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -1.2679    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -2.3903   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -2.0439   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -0.3458   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    0.3053   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    2.0919   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    2.0348   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    3.4698    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -1.4514    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -0.6519    2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.8222    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.5587    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -2.0567    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -2.1421   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -0.5282   -1.9398 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
  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
 16 17  1  0
  6 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
 15  5  1  0
 15  9  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  0
  4 29  1  0
  5 30  1  1
  6 31  1  6
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  1
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17beta,19-Dihydroxyandrost-4-en-3-one	ChEBI
17b,19-Dihydroxyandrost-4-en-3-one	Generator
17Β,19-dihydroxyandrost-4-en-3-one	Generator
17 beta,19-Dihydroxyandrost-4-en-3-one	HMDB

Chemical Formula

C₁₉H₂₈O₃

Average Molecular Weight

304.4238

Monoisotopic Molecular Weight

304.203844762

IUPAC Name

(1S,2S,10R,11S,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

19-hydroxytestosterone

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O

InChI Identifier

InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1

InChI Key

YLTCTXBDDHSLCS-KOUJMVCDSA-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
19-hydroxysteroid
3-oxo-delta-4-steroid
3-oxosteroid
17-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo Delta(4)-steroid (CHEBI:798 )
17beta-hydroxy steroid (CHEBI:798 )
19-hydroxy steroid (CHEBI:798 )
C19 steroids (androgens) and derivatives (C05294 )
Androgens (C05294 )
C19 steroids (androgens) and derivatives (LMST02020070 )

Ontology

Not Available

Physical Properties

State

Not Available

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	0.064 g/L	ALOGPS
logP	1.93	ALOGPS
logP	2.08	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	18.74	ChemAxon
pKa (Strongest Basic)	-0.62	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	1	ChemAxon
Refractivity	86.2 m³·mol⁻¹	ChemAxon
Polarizability	34.98 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]+	172.073	31661259
DarkChem	[M-H]-	165.61	31661259
DeepCCS	[M-2H]-	210.676	30932474
DeepCCS	[M+Na]+	186.003	30932474
AllCCS	[M+H]+	176.5	32859911
AllCCS	[M+H-H2O]+	173.5	32859911
AllCCS	[M+NH4]+	179.2	32859911
AllCCS	[M+Na]+	180.0	32859911
AllCCS	[M-H]-	180.1	32859911
AllCCS	[M+Na-2H]-	180.2	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
w Hydroxy testosterone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O	3290.3	Standard polar	33892256
w Hydroxy testosterone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O	2769.9	Standard non polar	33892256
w Hydroxy testosterone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O	3055.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
w Hydroxy testosterone,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO[Si](C)(C)C)[C@@H]1CC[C@@H]2O	2884.1	Semi standard non polar	33892256
w Hydroxy testosterone,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2O[Si](C)(C)C	2937.1	Semi standard non polar	33892256
w Hydroxy testosterone,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43CO)[C@@H]1CC[C@@H]2O	2777.0	Semi standard non polar	33892256
w Hydroxy testosterone,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO[Si](C)(C)C)[C@@H]1CC[C@@H]2O[Si](C)(C)C	2931.1	Semi standard non polar	33892256
w Hydroxy testosterone,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43CO[Si](C)(C)C)[C@@H]1CC[C@@H]2O	2803.8	Semi standard non polar	33892256
w Hydroxy testosterone,2TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43CO)[C@@H]1CC[C@@H]2O[Si](C)(C)C	2834.2	Semi standard non polar	33892256
w Hydroxy testosterone,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43CO[Si](C)(C)C)[C@@H]1CC[C@@H]2O[Si](C)(C)C	2804.2	Semi standard non polar	33892256
w Hydroxy testosterone,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43CO[Si](C)(C)C)[C@@H]1CC[C@@H]2O[Si](C)(C)C	2956.6	Standard non polar	33892256
w Hydroxy testosterone,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43CO[Si](C)(C)C)[C@@H]1CC[C@@H]2O[Si](C)(C)C	3177.8	Standard polar	33892256
w Hydroxy testosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3141.8	Semi standard non polar	33892256
w Hydroxy testosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(CO)[C@H]3CC[C@]12C	3212.4	Semi standard non polar	33892256
w Hydroxy testosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(CO)C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3075.0	Semi standard non polar	33892256
w Hydroxy testosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3442.8	Semi standard non polar	33892256
w Hydroxy testosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3294.8	Semi standard non polar	33892256
w Hydroxy testosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(CO)C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3354.4	Semi standard non polar	33892256
w Hydroxy testosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3554.4	Semi standard non polar	33892256
w Hydroxy testosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3603.8	Standard non polar	33892256
w Hydroxy testosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@]12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3464.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - w Hydroxy testosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00g0-0190000000-22757e8763a70d3451f7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - w Hydroxy testosterone GC-MS (2 TMS) - 70eV, Positive	splash10-0089-3135900000-9ac69bc3326a25ff7cf7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - w Hydroxy testosterone 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 - w Hydroxy testosterone 10V, Positive-QTOF	splash10-052r-0093000000-e6de474519f1a50b8a29	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w Hydroxy testosterone 20V, Positive-QTOF	splash10-0670-0090000000-e998b159f6f17e76d6ff	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w Hydroxy testosterone 40V, Positive-QTOF	splash10-0550-3490000000-e8a638c96d03309e1a5f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w Hydroxy testosterone 10V, Negative-QTOF	splash10-0udi-0059000000-22c9035dbc2909953680	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w Hydroxy testosterone 20V, Negative-QTOF	splash10-0zmr-0094000000-ad4054de6fe4acb006df	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w Hydroxy testosterone 40V, Negative-QTOF	splash10-05fv-0090000000-dca225cf3d27abf3b420	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w Hydroxy testosterone 10V, Positive-QTOF	splash10-0a4i-0059000000-b10683c67c726c7b91c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w Hydroxy testosterone 20V, Positive-QTOF	splash10-0a4i-0190000000-3332a4bcbb83204574cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w Hydroxy testosterone 40V, Positive-QTOF	splash10-056r-1900000000-1db2e13dbdcffb11d1af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w Hydroxy testosterone 10V, Negative-QTOF	splash10-0udi-0029000000-a9854595d55d58eda4ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w Hydroxy testosterone 20V, Negative-QTOF	splash10-0fk9-0096000000-70c105a34c3e319a3a94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w Hydroxy testosterone 40V, Negative-QTOF	splash10-0ab9-0392000000-4d0b6e55cf072b2fe85e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05294

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

150968

PDB ID

Not Available

ChEBI ID

798

Food Biomarker Ontology

Not Available

VMH ID

WHTSTSTERONE

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
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 ]
Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for w Hydroxy testosterone (HMDB0060089)

MOL for HMDB0060089 (w Hydroxy testosterone)

3D MOL for HMDB0060089 (w Hydroxy testosterone)

3D SDF for HMDB0060089 (w Hydroxy testosterone)

3D-SDF for HMDB0060089 (w Hydroxy testosterone)

PDB for HMDB0060089 (w Hydroxy testosterone)

3D PDB for HMDB0060089 (w Hydroxy testosterone)

SMILES for HMDB0060089 (w Hydroxy testosterone)

INCHI for HMDB0060089 (w Hydroxy testosterone)

Structure for HMDB0060089 (w Hydroxy testosterone)

3D Structure for HMDB0060089 (w Hydroxy testosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra