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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4)transporters (1) Show 5 proteins XML

enzymes (4)transporters (1) Show 5 proteins

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:04 UTC

HMDB ID

HMDB0015655

Secondary Accession Numbers

HMDB15655

Metabolite Identification

Common Name

Methyltestosterone

Description

Methyltestosterone, also known as android or testred, 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, methyltestosterone is considered to be a steroid lipid molecule. Methyltestosterone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Methyltestosterone is a potentially toxic compound.

Structure

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

[NO NAME]
  Mrv1652305271900212D          
Created with ChemWriter - http://chemwriter.com
 25 28  0  0  1  0            999 V2000
   11.5249  -14.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258  -15.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258  -12.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0098  -13.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113  -13.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824  -14.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824  -15.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258  -14.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0258  -13.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113  -14.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3113  -14.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7402  -13.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7402  -12.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7402  -14.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7402  -14.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5968  -14.5136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5968  -13.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679  -14.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679  -15.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535  -15.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5968  -15.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113  -15.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5249  -13.0212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2393  -13.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5249  -12.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 14  1  1  0  0  0  0
  8 10  1  0  0  0  0
  8  2  1  0  0  0  0
 12 23  1  0  0  0  0
 12  3  1  0  0  0  0
  4  1  1  0  0  0  0
 10 16  1  0  0  0  0
 10  5  1  0  0  0  0
  2 22  1  0  0  0  0
 16 21  1  0  0  0  0
 16  6  1  0  0  0  0
 21  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
 23  4  1  0  0  0  0
  3  5  1  0  0  0  0
 22 21  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  1  0  0  0
 10 11  1  6  0  0  0
 12 13  1  1  0  0  0
 14 15  1  6  0  0  0
 16 17  1  1  0  0  0
 23 25  1  1  0  0  0
 19 20  2  0  0  0  0
 23 24  1  6  0  0  0
M  END

HMDB0015655
     RDKit          3D
Methyltestosterone
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.8575    1.3489    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -0.0922    0.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2751   -0.8701    1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.5006   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.6646   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    0.0610   -0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0003   -0.1832   -0.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5132    0.4562   -2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    0.5543   -2.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    0.5985   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    1.1961   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    1.2916    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268    2.1379    0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703    0.3100    1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    0.3067    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -0.0235    0.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2399   -1.5335    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    0.4301    0.2793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1033    0.1128    1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    0.4957    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -0.3739    0.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7786   -1.8145    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.0644    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078    1.5604    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    1.4928    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -0.9278    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -1.4351   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    0.3383   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -1.7653   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -0.2959   -2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.1457   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.2828   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    1.5087   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -0.0325   -3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    1.3926   -2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.3718   -2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    1.6652   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924    0.6668    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881   -0.6750    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    1.2780    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   -0.4889    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -1.8902    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -1.7963   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -2.0401    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    1.5304    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -0.9314    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    0.7561    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    0.3674    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    1.5649    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -2.3683    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.9651    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -2.3089    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2  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  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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21  2  1  0
 21  6  1  0
 18  7  1  0
 16 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  6
  7 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  6
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
M  END

[NO NAME]
  Mrv1652305271900212D          
Created with ChemWriter - http://chemwriter.com
 25 28  0  0  1  0            999 V2000
   11.5249  -14.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258  -15.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258  -12.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0098  -13.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113  -13.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824  -14.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824  -15.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258  -14.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0258  -13.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113  -14.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3113  -14.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7402  -13.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7402  -12.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7402  -14.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7402  -14.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5968  -14.5136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5968  -13.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679  -14.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679  -15.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535  -15.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5968  -15.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113  -15.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5249  -13.0212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2393  -13.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5249  -12.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 14  1  1  0  0  0  0
  8 10  1  0  0  0  0
  8  2  1  0  0  0  0
 12 23  1  0  0  0  0
 12  3  1  0  0  0  0
  4  1  1  0  0  0  0
 10 16  1  0  0  0  0
 10  5  1  0  0  0  0
  2 22  1  0  0  0  0
 16 21  1  0  0  0  0
 16  6  1  0  0  0  0
 21  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
 23  4  1  0  0  0  0
  3  5  1  0  0  0  0
 22 21  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  1  0  0  0
 10 11  1  6  0  0  0
 12 13  1  1  0  0  0
 14 15  1  6  0  0  0
 16 17  1  1  0  0  0
 23 25  1  1  0  0  0
 19 20  2  0  0  0  0
 23 24  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0015655

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1

> <INCHI_KEY>
GCKMFJBGXUYNAG-HLXURNFRSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.451

> <EXACT_MASS>
302.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85049910033874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.6459999660000006

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.08673818044445

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280694266992777

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.068

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0015655
     RDKit          3D
Methyltestosterone
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.8575    1.3489    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -0.0922    0.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2751   -0.8701    1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.5006   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.6646   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    0.0610   -0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0003   -0.1832   -0.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5132    0.4562   -2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    0.5543   -2.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    0.5985   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    1.1961   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    1.2916    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268    2.1379    0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703    0.3100    1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    0.3067    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -0.0235    0.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2399   -1.5335    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    0.4301    0.2793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1033    0.1128    1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    0.4957    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -0.3739    0.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7786   -1.8145    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.0644    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078    1.5604    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    1.4928    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -0.9278    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -1.4351   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    0.3383   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -1.7653   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -0.2959   -2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.1457   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.2828   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    1.5087   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -0.0325   -3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    1.3926   -2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.3718   -2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    1.6652   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924    0.6668    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881   -0.6750    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    1.2780    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   -0.4889    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -1.8902    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -1.7963   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -2.0401    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    1.5304    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -0.9314    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    0.7561    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    0.3674    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    1.5649    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -2.3683    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.9651    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -2.3089    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2  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  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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21  2  1  0
 21  6  1  0
 18  7  1  0
 16 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  6
  7 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  6
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: [NO NAME]                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      21.513 -26.798   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.715 -28.632   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.715 -24.012   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.418 -25.552   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.381 -24.782   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.714 -26.322   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.714 -29.402   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.715 -27.092   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      18.715 -25.552   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      17.381 -26.322   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      17.381 -27.862   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      20.048 -24.782   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.048 -23.242   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.048 -26.322   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      20.048 -27.862   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      16.047 -27.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.047 -25.552   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.380 -27.092   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.380 -28.632   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.047 -29.402   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.047 -28.632   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.381 -29.402   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.513 -24.306   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.847 -24.532   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.513 -22.766   0.000  0.00  0.00           O+0
CONECT    1   14    4                                                       
CONECT    2    8   22                                                       
CONECT    3   12    5                                                       
CONECT    4    1   23                                                       
CONECT    5   10    3                                                       
CONECT    6   16   18                                                       
CONECT    7   21   19                                                       
CONECT    8   14   10    2    9                                             
CONECT    9    8                                                            
CONECT   10    8   16    5   11                                             
CONECT   11   10                                                            
CONECT   12   14   23    3   13                                             
CONECT   13   12                                                            
CONECT   14    8   12    1   15                                             
CONECT   15   14                                                            
CONECT   16   10   21    6   17                                             
CONECT   17   16                                                            
CONECT   18    6   19                                                       
CONECT   19    7   18   20                                                  
CONECT   20   19                                                            
CONECT   21   16    7   22                                                  
CONECT   22    2   21                                                       
CONECT   23   12    4   25   24                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0015655
HETATM    1  C1  UNL     1       3.858   1.349   0.604  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.478  -0.092   0.375  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.275  -0.870   1.228  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.712  -0.501  -1.081  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.341  -0.665  -1.703  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.456   0.061  -0.759  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.000  -0.183  -0.890  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.513   0.456  -2.142  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.988   0.554  -2.256  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.727   0.599  -0.993  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.896   1.196  -0.962  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.707   1.292   0.249  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.627   2.138   0.375  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.370   0.310   1.340  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.883   0.307   1.478  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.153  -0.024   0.214  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.240  -1.533   0.020  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.709   0.430   0.279  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.103   0.113   1.619  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.361   0.496   1.617  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.028  -0.374   0.583  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.779  -1.815   0.886  1.00  0.00           C  
HETATM   23  H1  UNL     1       3.112   2.064   0.247  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.808   1.560   0.048  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.972   1.493   1.695  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.209  -0.928   0.892  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.311  -1.435  -1.119  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.224   0.338  -1.587  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.130  -1.765  -1.724  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.309  -0.296  -2.745  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.650   1.146  -0.857  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.233  -1.283  -0.980  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.104   1.509  -2.197  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.104  -0.032  -3.073  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.317   1.393  -2.906  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.341  -0.372  -2.801  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.340   1.665  -1.854  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.792   0.667   2.310  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.788  -0.675   1.046  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.581   1.278   1.925  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.615  -0.489   2.230  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.196  -1.890   0.484  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.290  -1.796  -1.040  1.00  0.00           H  
HETATM   44  H22 UNL     1      -1.418  -2.040   0.556  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.678   1.530   0.148  1.00  0.00           H  
HETATM   46  H24 UNL     1      -0.269  -0.931   1.928  1.00  0.00           H  
HETATM   47  H25 UNL     1      -0.599   0.756   2.365  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.818   0.367   2.613  1.00  0.00           H  
HETATM   49  H27 UNL     1       1.424   1.565   1.350  1.00  0.00           H  
HETATM   50  H28 UNL     1       2.756  -2.368   0.765  1.00  0.00           H  
HETATM   51  H29 UNL     1       1.519  -1.965   1.974  1.00  0.00           H  
HETATM   52  H30 UNL     1       1.052  -2.309   0.225  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   21
CONECT    3   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   21   31
CONECT    7    8   18   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   11   16
CONECT   11   12   37
CONECT   12   13   13   14
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   18
CONECT   17   42   43   44
CONECT   18   19   45
CONECT   19   20   46   47
CONECT   20   21   48   49
CONECT   21   22
CONECT   22   50   51   52
END

HMDB0015655
     RDKit          3D
Methyltestosterone
 52 55  0  0  0  0  0  0  0  0999 V2000
    3.8575    1.3489    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -0.0922    0.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2751   -0.8701    1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.5006   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.6646   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    0.0610   -0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0003   -0.1832   -0.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5132    0.4562   -2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    0.5543   -2.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    0.5985   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    1.1961   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    1.2916    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268    2.1379    0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703    0.3100    1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    0.3067    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -0.0235    0.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2399   -1.5335    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    0.4301    0.2793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1033    0.1128    1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    0.4957    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -0.3739    0.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7786   -1.8145    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.0644    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078    1.5604    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    1.4928    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -0.9278    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -1.4351   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    0.3383   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -1.7653   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -0.2959   -2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.1457   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.2828   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    1.5087   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -0.0325   -3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    1.3926   -2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.3718   -2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    1.6652   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924    0.6668    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881   -0.6750    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    1.2780    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   -0.4889    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -1.8902    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -1.7963   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -2.0401    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    1.5304    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -0.9314    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    0.7561    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    0.3674    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    1.5649    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -2.3683    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.9651    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -2.3089    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2  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  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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21  2  1  0
 21  6  1  0
 18  7  1  0
 16 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  6
  7 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  6
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17(alpha)-Methyl-Delta(4)-androsten-17(beta)-ol-3-one	ChEBI
17-beta-Hydroxy-17-methylandrost-4-en-3-one	ChEBI
17-Methyltestosterone	ChEBI
17alpha-Methyl-3-oxo-4-androsten-17beta-ol	ChEBI
17alpha-Methyl-Delta(4)-androsten-17beta-ol-3-one	ChEBI
17alpha-Methyltestosterone	ChEBI
17beta-Hydroxy-17-methylandrost-4-en-3-one	ChEBI
4-Androstene-17alpha-methyl-17beta-ol-3-one	ChEBI
Android	ChEBI
Methyltestosteronum	ChEBI
Metiltestosterona	ChEBI
NSC-9701	ChEBI
Testred	ChEBI
Virilon	ChEBI
17(a)-Methyl-delta(4)-androsten-17(b)-ol-3-one	Generator
17(Α)-methyl-δ(4)-androsten-17(β)-ol-3-one	Generator
17-b-Hydroxy-17-methylandrost-4-en-3-one	Generator
17-Β-hydroxy-17-methylandrost-4-en-3-one	Generator
17a-Methyl-3-oxo-4-androsten-17b-ol	Generator
17Α-methyl-3-oxo-4-androsten-17β-ol	Generator
17a-Methyl-delta(4)-androsten-17b-ol-3-one	Generator
17Α-methyl-δ(4)-androsten-17β-ol-3-one	Generator
17a-Methyltestosterone	Generator
17Α-methyltestosterone	Generator
17b-Hydroxy-17-methylandrost-4-en-3-one	Generator
17Β-hydroxy-17-methylandrost-4-en-3-one	Generator
4-Androstene-17a-methyl-17b-ol-3-one	Generator
4-Androstene-17α-methyl-17β-ol-3-one	Generator
17(a)-Methyl-δ(4)-androsten-17(b)-ol-3-one	HMDB
17a-Methyl-δ(4)-androsten-17b-ol-3-one	HMDB
17alpha-Methyl-delta-androsten-17beta-ol-3-one	HMDB
17 Epimethyltestosterone	HMDB
17 beta Methyltestosterone	HMDB
17alpha Methyltestosterone	HMDB
Mesteron	HMDB
17 beta-Methyltestosterone	HMDB
17-Epimethyltestosterone	HMDB
17beta Hydroxy 17 methyl 4 androsten 3 one	HMDB
17beta Methyltestosterone	HMDB
17beta-Hydroxy-17-methyl-4-androsten-3-one	HMDB
Android-25	HMDB
Global pharmaceutical brand OF methyltestosterone	HMDB
ICN brand 1 OF methyltestosterone	HMDB
ICN brand 2 OF methyltestosterone	HMDB
17 alpha Methyltestosterone	HMDB
17-alpha-Methyltestosterone	HMDB
17alpha-Methyl-testosterone	HMDB
Android 25	HMDB
Android 5	HMDB
Android-5	HMDB
Metandren	HMDB
Star brand OF methyltestosterone	HMDB
17 beta Hydroxy 17 methyl 4 androsten 3 one	HMDB
17 beta-Hydroxy-17-methyl-4-androsten-3-one	HMDB
17alpha Methyl testosterone	HMDB
17beta-Methyltestosterone	HMDB
Android 10	HMDB
Android-10	HMDB
Mesterone	HMDB
Methitest	HMDB
Oreton	HMDB
Schering brand OF methyltestosterone	HMDB
Testoviron	HMDB
Methyltestosterone	MeSH
Android (methyltestoterone)	MeSH

Chemical Formula

C₂₀H₃₀O₂

Average Molecular Weight

302.451

Monoisotopic Molecular Weight

302.224580204

IUPAC Name

(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

58-18-4

SMILES

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

InChI Identifier

InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1

InChI Key

GCKMFJBGXUYNAG-HLXURNFRSA-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
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
Delta-4-steroid
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Ketone
Cyclic ketone
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

enone (CHEBI:27436 )
3-oxo Delta(4)-steroid (CHEBI:27436 )
17beta-hydroxy steroid (CHEBI:27436 )
C19 steroids (androgens) and derivatives (C07198 )
C19 steroids (androgens) and derivatives (LMST02020029 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0015655)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.014 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	176.0	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.61	ALOGPS
logP	3.65	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	19.09	ChemAxon
pKa (Strongest Basic)	-0.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.07 m³·mol⁻¹	ChemAxon
Polarizability	35.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.093	31661259
DarkChem	[M-H]-	171.054	31661259
DeepCCS	[M-2H]-	206.038	30932474
DeepCCS	[M+Na]+	180.092	30932474
AllCCS	[M+H]+	177.3	32859911
AllCCS	[M+H-H2O]+	174.2	32859911
AllCCS	[M+NH4]+	180.1	32859911
AllCCS	[M+Na]+	180.9	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	183.8	32859911
AllCCS	[M+HCOO]-	184.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyltestosterone	[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3622.6	Standard polar	33892256
Methyltestosterone	[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	2594.1	Standard non polar	33892256
Methyltestosterone	[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	2745.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyltestosterone,1TMS,isomer #1	C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2802.5	Semi standard non polar	33892256
Methyltestosterone,1TMS,isomer #2	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2658.8	Semi standard non polar	33892256
Methyltestosterone,2TMS,isomer #1	C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2726.5	Semi standard non polar	33892256
Methyltestosterone,2TMS,isomer #1	C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2747.1	Standard non polar	33892256
Methyltestosterone,2TMS,isomer #1	C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C	2933.1	Standard polar	33892256
Methyltestosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	3055.7	Semi standard non polar	33892256
Methyltestosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12	2956.1	Semi standard non polar	33892256
Methyltestosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	3256.4	Semi standard non polar	33892256
Methyltestosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	3220.5	Standard non polar	33892256
Methyltestosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	3177.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyltestosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-0290000000-371930adb441ed456954	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyltestosterone GC-MS (1 TMS) - 70eV, Positive	splash10-0aba-1219000000-f0c8c14754130edea3b1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyltestosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-006x-7921000000-0e8f2747a2f3c8166048	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone , positive-QTOF	splash10-0udi-1329000000-c8db8c2a5d8403c476e1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 45V, Positive-QTOF	splash10-052b-6910000000-9318ec38a89b29c5640a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 30V, Positive-QTOF	splash10-0udj-5869000000-d793d0f4b0e7a48b07f6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 30V, Positive-QTOF	splash10-0f9i-0951000000-9748785b49ecb149e24a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 20V, Positive-QTOF	splash10-0udi-0139000000-8aa4cb730b0ff1f71ea4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 35V, Positive-QTOF	splash10-0k92-4933000000-7acf74ca59be288f2614	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 10V, Positive-QTOF	splash10-0udi-0009000000-ae79c4e9732d83ed38d9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 50V, Positive-QTOF	splash10-05gi-0900000000-d1cbdda02301f6a94288	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 40V, Positive-QTOF	splash10-00ea-0910000000-3f3f55e272ef7299acdf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 90V, Positive-QTOF	splash10-054k-9400000000-bf00a69bc23c369a2331	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 15V, Positive-QTOF	splash10-0udi-0009000000-d366eb35472b9a72d3ba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 75V, Positive-QTOF	splash10-052b-9600000000-ff447f9aa855eb5ec701	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 60V, Positive-QTOF	splash10-052b-8900000000-f4aa99526d10876e16d4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 50V, Positive-QTOF	splash10-05gi-0900000000-988e08204d56c840af72	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 40V, Positive-QTOF	splash10-00ea-0910000000-4231a8d617491b200562	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyltestosterone 30V, Positive-QTOF	splash10-0f9i-0951000000-ef720a8b9da17a0ec5a3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyltestosterone 10V, Negative-QTOF	splash10-0udi-0029000000-5462129b9677fa78ae8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyltestosterone 20V, Negative-QTOF	splash10-0udi-0059000000-989aea076743d8116d13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyltestosterone 40V, Negative-QTOF	splash10-052u-0190000000-c80d428af7a5f339800c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyltestosterone 10V, Negative-QTOF	splash10-0udi-0009000000-16d58525184e918518fa	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyltestosterone 20V, Negative-QTOF	splash10-0udi-0009000000-16d58525184e918518fa	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyltestosterone 40V, Negative-QTOF	splash10-0udi-0069000000-9a3f52e7a44897ce9e5e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyltestosterone 10V, Positive-QTOF	splash10-0f79-0195000000-6ddd9c839c0b3b88c691	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyltestosterone 20V, Positive-QTOF	splash10-0f79-0391000000-2fe2bafacddeeeb1f5f5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyltestosterone 40V, Positive-QTOF	splash10-0gbc-3890000000-9798d48acbfa04cc8bf0	2016-08-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06710	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06710	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06710

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5788

KEGG Compound ID

C07198

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methyltestosterone

METLIN ID

Not Available

PubChem Compound

6010

PDB ID

Not Available

ChEBI ID

27436

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.

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Cytochrome P450 2B6

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:: CYP2B6
Uniprot ID:: P20813
Molecular weight:: 56277.81

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. Cytochrome P450 19A1

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the formation of aromatic C18 estrogens from C19 androgens.
Gene Name:: CYP19A1
Uniprot ID:: P11511
Molecular weight:: 57882.48

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

4. Androgen receptor

General function:: Involved in DNA binding
Specific function:: Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription factor activity is modulated by bound coactivator and corepressor proteins. Transcription activation is down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3
Gene Name:: AR
Uniprot ID:: P10275
Molecular weight:: 98987.9

References

Small EJ, Ryan CJ: The case for secondary hormonal therapies in the chemotherapy age. J Urol. 2006 Dec;176(6 Pt 2):S66-71. [PubMed:17084172 ]
Omwancha J, Brown TR: Selective androgen receptor modulators: in pursuit of tissue-selective androgens. Curr Opin Investig Drugs. 2006 Oct;7(10):873-81. [PubMed:17086931 ]
Petraki CD, Sfikas CP: Histopathological changes induced by therapies in the benign prostate and prostate adenocarcinoma. Histol Histopathol. 2007 Jan;22(1):107-18. doi: 10.14670/HH-22.107. [PubMed:17128417 ]
Maudsley S, Davidson L, Pawson AJ, Freestone SH, Lopez de Maturana R, Thomson AA, Millar RP: Gonadotropin-releasing hormone functionally antagonizes testosterone activation of the human androgen receptor in prostate cells through focal adhesion complexes involving Hic-5. Neuroendocrinology. 2006;84(5):285-300. Epub 2007 Jan 4. [PubMed:17202804 ]
Lapauw B, Goemaere S, Crabbe P, Kaufman JM, Ruige JB: Is the effect of testosterone on body composition modulated by the androgen receptor gene CAG repeat polymorphism in elderly men? Eur J Endocrinol. 2007 Mar;156(3):395-401. [PubMed:17322500 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Transporters

Enzyme Details

1. Solute carrier organic anion transporter family member 1A2

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acids
Gene Name:: SLCO1A2
Uniprot ID:: P46721
Molecular weight:: 74144.1

References

Lu R, Kanai N, Bao Y, Wolkoff AW, Schuster VL: Regulation of renal oatp mRNA expression by testosterone. Am J Physiol. 1996 Feb;270(2 Pt 2):F332-7. [PubMed:8779895 ]
Kanai N, Lu R, Bao Y, Wolkoff AW, Vore M, Schuster VL: Estradiol 17 beta-D-glucuronide is a high-affinity substrate for oatp organic anion transporter. Am J Physiol. 1996 Feb;270(2 Pt 2):F326-31. [PubMed:8779894 ]
Bossuyt X, Muller M, Hagenbuch B, Meier PJ: Polyspecific drug and steroid clearance by an organic anion transporter of mammalian liver. J Pharmacol Exp Ther. 1996 Mar;276(3):891-6. [PubMed:8786566 ]

Showing metabocard for Methyltestosterone (HMDB0015655)

MOL for HMDB0015655 (Methyltestosterone)

3D MOL for HMDB0015655 (Methyltestosterone)

3D SDF for HMDB0015655 (Methyltestosterone)

3D-SDF for HMDB0015655 (Methyltestosterone)

PDB for HMDB0015655 (Methyltestosterone)

3D PDB for HMDB0015655 (Methyltestosterone)

SMILES for HMDB0015655 (Methyltestosterone)

INCHI for HMDB0015655 (Methyltestosterone)

Structure for HMDB0015655 (Methyltestosterone)

3D Structure for HMDB0015655 (Methyltestosterone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References

References

References

Transporters

References