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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:48:26 UTC

Update Date

2022-03-07 02:57:14 UTC

HMDB ID

HMDB0041928

Secondary Accession Numbers

HMDB41928

Metabolite Identification

Common Name

Methenolone

Description

Metenolone (or methenolone) is a long-acting anabolic steroid with weak androgenic (testosterone or androsterone-like) properties. It is a naturally occurring drug, found within the adrenal glands of pregnant domesticated felines, and is supplied as the acetate ester for oral administration and as the enanthate ester for intramuscular injection. Adult doses for the treatment of aplastic anemia are usually in a range of 1-3 mg/kg per day.

Structure

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

  Mrv0541 09131211482D          

 27 30  0  0  0  0            999 V2000
    1.2751   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    1.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709    1.4278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12 10  2  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19  2  1  6  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  6  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  2  0  0  0  0
 18 22  1  6  0  0  0
 13 23  1  1  0  0  0
 15 24  1  6  0  0  0
 16 25  1  1  0  0  0
 17 26  1  1  0  0  0
 18 27  1  1  0  0  0
M  END

HMDB0041928
     RDKit          3D
Methenolone
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.4732   -2.2488    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.8498    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -0.3143    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    1.0692    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    1.8296    1.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    1.4492   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    1.2874   -0.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6174    1.8628   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    1.6000   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.4128   -0.8033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7774    0.6733   -0.4663 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7270    0.6877   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    0.5860   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    0.1600    0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7377   -0.7220    1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279   -0.4077    0.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5038   -1.7282   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -0.4748    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.0040    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    0.0721    0.4778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8274   -0.1375    0.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8487   -0.9135   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -2.3716    2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -2.8972    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -2.7577    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866   -0.8754    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    2.5051   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064    0.7904   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    1.9046    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    1.6188   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593    2.9839   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    2.5122   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    1.4680   -2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -0.4942   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    1.6348    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -0.2773   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    1.5718   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -0.1813   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    1.5861   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    1.1214    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627   -0.2555    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -2.5316    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -1.9037   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -1.8360   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -1.2469    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.4929    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.2631    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -1.8504    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    1.0049    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -1.8206   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -1.2196   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -0.3024   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 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  6
 21  2  1  0
 21  7  1  0
 20 10  1  0
 16 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  1
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  6
 11 35  1  1
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  1
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  1
 22 50  1  0
 22 51  1  0
 22 52  1  0
M  END

  Mrv0541 09131211482D          

 27 30  0  0  0  0            999 V2000
    1.2751   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    1.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709    1.4278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12 10  2  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19  2  1  6  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  6  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  2  0  0  0  0
 18 22  1  6  0  0  0
 13 23  1  1  0  0  0
 15 24  1  6  0  0  0
 16 25  1  1  0  0  0
 17 26  1  1  0  0  0
 18 27  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0041928

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)C=C(C)[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
ANJQEDFWRSLVBR-VHUDCFPWSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.451

> <EXACT_MASS>
302.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.872757579462956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,3,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-5-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.652442394000001

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.377705256743777

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839297228827189

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.97839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methenolone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041928
     RDKit          3D
Methenolone
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.4732   -2.2488    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.8498    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -0.3143    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    1.0692    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    1.8296    1.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    1.4492   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    1.2874   -0.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6174    1.8628   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    1.6000   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.4128   -0.8033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7774    0.6733   -0.4663 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7270    0.6877   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    0.5860   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    0.1600    0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7377   -0.7220    1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279   -0.4077    0.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5038   -1.7282   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -0.4748    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.0040    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    0.0721    0.4778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8274   -0.1375    0.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8487   -0.9135   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -2.3716    2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -2.8972    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -2.7577    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866   -0.8754    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    2.5051   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064    0.7904   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    1.9046    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    1.6188   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593    2.9839   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    2.5122   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    1.4680   -2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -0.4942   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    1.6348    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -0.2773   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    1.5718   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -0.1813   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    1.5861   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    1.1214    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627   -0.2555    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -2.5316    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -1.9037   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -1.8360   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -1.2469    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.4929    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.2631    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -1.8504    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    1.0049    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -1.8206   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -1.2196   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -0.3024   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 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  6
 21  2  1  0
 21  7  1  0
 20 10  1  0
 16 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  1
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  6
 11 35  1  1
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  1
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  1
 22 50  1  0
 22 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       2.380  -2.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.811   2.218   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.397  -0.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.882  -1.480   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       1.803   3.396   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       5.889   2.851   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       7.039   2.665   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.835  -1.218   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      10.449   0.026   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4    5   13                                                       
CONECT    5    4   15                                                       
CONECT    6    7   16                                                       
CONECT    7    6   18                                                       
CONECT    8    9   17                                                       
CONECT    9    8   19                                                       
CONECT   10   12   14                                                       
CONECT   11   13   14                                                       
CONECT   12    1   10   20                                                  
CONECT   13    4   11   20   23                                             
CONECT   14   10   11   21                                                  
CONECT   15    5   16   17   24                                             
CONECT   16    6   15   19   25                                             
CONECT   17    8   15   20   26                                             
CONECT   18    7   19   22   27                                             
CONECT   19    2    9   16   18                                             
CONECT   20    3   12   13   17                                             
CONECT   21   14                                                            
CONECT   22   18                                                            
CONECT   23   13                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0041928
HETATM    1  C1  UNL     1      -2.473  -2.249   1.364  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.723  -0.850   0.938  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.848  -0.314   1.447  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.225   1.069   1.105  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.834   1.830   1.862  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.776   1.449  -0.288  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.305   1.287  -0.259  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.617   1.863  -1.461  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.168   1.600  -1.522  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.361   0.413  -0.803  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.777   0.673  -0.466  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.727   0.688  -1.613  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.090   0.586  -0.923  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.797   0.160   0.516  1.00  0.00           C  
HETATM   15  O2  UNL     1       4.738  -0.722   1.001  1.00  0.00           O  
HETATM   16  C14 UNL     1       2.428  -0.408   0.398  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.504  -1.728  -0.303  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.637  -0.475   1.659  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.248  -1.004   1.235  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.415   0.072   0.478  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.827  -0.138   0.049  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.849  -0.913  -1.282  1.00  0.00           C  
HETATM   23  H1  UNL     1      -2.368  -2.372   2.461  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.382  -2.897   1.126  1.00  0.00           H  
HETATM   25  H3  UNL     1      -1.657  -2.758   0.864  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.487  -0.875   2.108  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.999   2.505  -0.495  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.206   0.790  -1.055  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.939   1.905   0.620  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.175   1.619  -2.399  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.759   2.984  -1.375  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.428   2.512  -1.224  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.105   1.468  -2.612  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.315  -0.494  -1.438  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.922   1.635   0.094  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.602  -0.277  -2.178  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.657   1.572  -2.257  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.726  -0.181  -1.400  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.545   1.586  -0.970  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.769   1.121   1.109  1.00  0.00           H  
HETATM   41  H19 UNL     1       5.263  -0.255   1.702  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.448  -2.532   0.473  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.737  -1.904  -1.054  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.502  -1.836  -0.820  1.00  0.00           H  
HETATM   45  H23 UNL     1       2.076  -1.247   2.328  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.568   0.493   2.148  1.00  0.00           H  
HETATM   47  H25 UNL     1      -0.325  -1.263   2.134  1.00  0.00           H  
HETATM   48  H26 UNL     1       0.502  -1.850   0.568  1.00  0.00           H  
HETATM   49  H27 UNL     1      -0.386   1.005   1.123  1.00  0.00           H  
HETATM   50  H28 UNL     1      -1.214  -1.821  -1.194  1.00  0.00           H  
HETATM   51  H29 UNL     1      -2.924  -1.220  -1.430  1.00  0.00           H  
HETATM   52  H30 UNL     1      -1.587  -0.302  -2.140  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3   21
CONECT    3    4   26
CONECT    4    5    5    6
CONECT    6    7   27   28
CONECT    7    8   21   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   20   34
CONECT   11   12   16   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   16   40
CONECT   15   41
CONECT   16   17   18
CONECT   17   42   43   44
CONECT   18   19   45   46
CONECT   19   20   47   48
CONECT   20   21   49
CONECT   21   22
CONECT   22   50   51   52
END

HMDB0041928
     RDKit          3D
Methenolone
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.4732   -2.2488    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.8498    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -0.3143    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    1.0692    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    1.8296    1.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    1.4492   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    1.2874   -0.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6174    1.8628   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    1.6000   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.4128   -0.8033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7774    0.6733   -0.4663 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7270    0.6877   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    0.5860   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    0.1600    0.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7377   -0.7220    1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279   -0.4077    0.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5038   -1.7282   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -0.4748    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.0040    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    0.0721    0.4778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8274   -0.1375    0.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8487   -0.9135   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -2.3716    2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -2.8972    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -2.7577    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866   -0.8754    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    2.5051   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064    0.7904   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    1.9046    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    1.6188   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593    2.9839   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    2.5122   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    1.4680   -2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -0.4942   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    1.6348    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -0.2773   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    1.5718   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -0.1813   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    1.5861   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    1.1214    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627   -0.2555    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -2.5316    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -1.9037   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -1.8360   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -1.2469    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.4929    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.2631    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -1.8504    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    1.0049    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -1.8206   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -1.2196   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -0.3024   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 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  6
 21  2  1  0
 21  7  1  0
 20 10  1  0
 16 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  1
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  6
 11 35  1  1
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  1
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  1
 22 50  1  0
 22 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methyl-3-oxoandrost-1-en-17-yl heptanoate (acd/name 4.0)	HMDB
17alpha-Androst-1-en-3-one heptanoate	HMDB
Metenolone enanthate	HMDB
Methenolone enanthate	HMDB
Metenolone	HMDB

Chemical Formula

C₂₀H₃₀O₂

Average Molecular Weight

302.451

Monoisotopic Molecular Weight

302.224580204

IUPAC Name

(1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,3,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-5-one

Traditional Name

methenolone

CAS Registry Number

303-42-4

SMILES

[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)C=C(C)[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-/m0/s1

InChI Key

ANJQEDFWRSLVBR-VHUDCFPWSA-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-1-steroid
3-oxosteroid
3-oxo-5-alpha-steroid
17-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-1-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

C19 steroids (androgens) and derivatives (LMST02020028 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041928)

Source

Exogenous

Exogenous (HMDB: HMDB0041928)

Process

Not Available

Role

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	0.022 g/L	ALOGPS
logP	3.45	ALOGPS
logP	3.65	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	19.38	ChemAxon
pKa (Strongest Basic)	-0.88	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	88.98 m³·mol⁻¹	ChemAxon
Polarizability	35.87 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]+	173.013	31661259
DarkChem	[M-H]-	168.785	31661259
DeepCCS	[M-2H]-	199.469	30932474
DeepCCS	[M+Na]+	173.863	30932474
AllCCS	[M+H]+	177.2	32859911
AllCCS	[M+H-H2O]+	174.2	32859911
AllCCS	[M+NH4]+	179.9	32859911
AllCCS	[M+Na]+	180.7	32859911
AllCCS	[M-H]-	182.0	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methenolone	[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)C=C(C)[C@]4(C)[C@@]3([H])CC[C@]12C	3508.9	Standard polar	33892256
Methenolone	[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)C=C(C)[C@]4(C)[C@@]3([H])CC[C@]12C	2573.8	Standard non polar	33892256
Methenolone	[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)C=C(C)[C@]4(C)[C@@]3([H])CC[C@]12C	2818.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methenolone,1TMS,isomer #1	CC1=CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]12C	2797.9	Semi standard non polar	33892256
Methenolone,1TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C	2665.4	Semi standard non polar	33892256
Methenolone,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]12C	2668.0	Semi standard non polar	33892256
Methenolone,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]12C	2739.1	Standard non polar	33892256
Methenolone,1TBDMS,isomer #1	CC1=CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]12C	3034.6	Semi standard non polar	33892256
Methenolone,1TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C	2889.0	Semi standard non polar	33892256
Methenolone,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]12C	3168.3	Semi standard non polar	33892256
Methenolone,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]12C	3227.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methenolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-0290000000-541020c4a6431e6bc339	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methenolone GC-MS (1 TMS) - 70eV, Positive	splash10-0592-4679000000-ad3f038a6d92a19f85ec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methenolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methenolone 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 - Methenolone 10V, Positive-QTOF	splash10-0f79-0195000000-d6e2130e5a72f40b1c02	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methenolone 20V, Positive-QTOF	splash10-0f79-0291000000-85fd4db178ebbf673408	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methenolone 40V, Positive-QTOF	splash10-00kf-3980000000-556772f5244b5f3b227d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methenolone 10V, Negative-QTOF	splash10-0udi-0029000000-8f46e29158af0935ec89	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methenolone 20V, Negative-QTOF	splash10-0udi-0059000000-b1f0a818e6208b0d6be5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methenolone 40V, Negative-QTOF	splash10-00kr-2090000000-f3d2a8fd173fd09f12a5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methenolone 10V, Negative-QTOF	splash10-0udi-0009000000-16d58525184e918518fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methenolone 20V, Negative-QTOF	splash10-0udi-0009000000-16d58525184e918518fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methenolone 40V, Negative-QTOF	splash10-0002-0091000000-ec361b8e770c43bc5e1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methenolone 10V, Positive-QTOF	splash10-0udi-0029000000-0103931e500d13b3abb6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methenolone 20V, Positive-QTOF	splash10-0v09-0962000000-e64fe8d6bebe16a8ce89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methenolone 40V, Positive-QTOF	splash10-0a4i-6900000000-24ab90a547dbc41bc295	2021-09-22	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

DB13710

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2301378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Metenolone

METLIN ID

Not Available

PubChem Compound

3037705

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 Methenolone (HMDB0041928)

MOL for HMDB0041928 (Methenolone)

3D MOL for HMDB0041928 (Methenolone)

3D SDF for HMDB0041928 (Methenolone)

3D-SDF for HMDB0041928 (Methenolone)

PDB for HMDB0041928 (Methenolone)

3D PDB for HMDB0041928 (Methenolone)

SMILES for HMDB0041928 (Methenolone)

INCHI for HMDB0041928 (Methenolone)

Structure for HMDB0041928 (Methenolone)

3D Structure for HMDB0041928 (Methenolone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra