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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:43:46 UTC

Update Date

2021-09-26 23:08:24 UTC

HMDB ID

HMDB0254422

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Melengestrol

Description

Melengesterol belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review a significant number of articles have been published on Melengesterol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Melengestrol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Melengestrol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112115442D          

 26 29  0  0  0  0            999 V2000
    1.4978   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
  8 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  END

HMDB0254422
     RDKit          3D
Melengestrol
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.9726   -1.7677   -1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -1.0106   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -1.2914   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -0.8363    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.7271    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -2.0102    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -2.0601   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -3.3182   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -0.8566   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -0.9695    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    0.2397    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3053    0.2809    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500    1.4383    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    1.4553    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    0.4823   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    1.0238   -1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    0.4545   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    1.6925    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    1.6431    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4444    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.6070    2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    0.2715   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    1.2598   -1.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    0.3164    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    1.3322    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -0.4294    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311   -1.5252   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541   -2.7128   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.6497   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -2.3634   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -1.5911    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -0.6194    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -2.9119   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -4.1018   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -3.1389   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -3.6463    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   -1.9491    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    2.3145    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253    1.6405    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    1.2260    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    2.4739    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    2.1175   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.5224   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.7666   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    0.3958   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.6226   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    1.7058    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    2.5463    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.7327   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.4219    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.2378    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    0.9690    2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    0.8552   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    2.2526   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    0.9346   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    1.6532    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 22  2  1  0
 20  4  1  0
 17  5  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
M  END


  Mrv1652309112115442D          

 26 29  0  0  0  0            999 V2000
    1.4978   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
  8 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254422

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1(O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3

> <INCHI_KEY>
OKHAOBQKCCIRLO-UHFFFAOYSA-N

> <FORMULA>
C23H30O3

> <MOLECULAR_WEIGHT>
354.49

> <EXACT_MASS>
354.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.78772074132999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-acetyl-14-hydroxy-2,8,15-trimethyl-13-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.3778996380000006

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.352511684802856

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.214330234118854

> <JCHEM_PKA_STRONGEST_BASIC>
-4.017246441828118

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
103.67599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-14-hydroxy-2,8,15-trimethyl-13-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254422
     RDKit          3D
Melengestrol
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.9726   -1.7677   -1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -1.0106   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -1.2914   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -0.8363    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.7271    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -2.0102    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -2.0601   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -3.3182   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -0.8566   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -0.9695    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    0.2397    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3053    0.2809    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500    1.4383    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    1.4553    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    0.4823   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    1.0238   -1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    0.4545   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    1.6925    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    1.6431    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4444    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.6070    2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    0.2715   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    1.2598   -1.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    0.3164    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    1.3322    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -0.4294    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311   -1.5252   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541   -2.7128   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.6497   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -2.3634   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -1.5911    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -0.6194    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -2.9119   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -4.1018   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -3.1389   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -3.6463    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   -1.9491    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    2.3145    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253    1.6405    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    1.2260    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    2.4739    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    2.1175   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.5224   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.7666   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    0.3958   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.6226   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    1.7058    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    2.5463    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.7327   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.4219    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.2378    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    0.9690    2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    0.8552   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    2.2526   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    0.9346   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    1.6532    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 22  2  1  0
 20  4  1  0
 17  5  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.796  -3.033   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.813  -0.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.357   2.399   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.583   1.467   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.552   3.927   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.163   3.327   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   18                                             
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    8   14   17                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18    8                                                            
CONECT   19    5   20   25   26                                             
CONECT   20   19    2   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   19                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0254422
HETATM    1  C1  UNL     1       3.973  -1.768  -1.423  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.026  -1.011  -0.928  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.579  -1.291  -0.980  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.130  -0.836   0.393  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.349  -0.727   0.517  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.935  -2.010   0.050  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.228  -2.060  -0.221  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.882  -3.318  -0.694  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.018  -0.857  -0.050  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.298  -0.970   0.214  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.088   0.240   0.385  1.00  0.00           C  
HETATM   12  O1  UNL     1      -6.305   0.281   0.082  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.450   1.438   0.924  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.955   1.455   0.849  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.407   0.482  -0.170  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.863   1.024  -1.535  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.918   0.454  -0.206  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.281   1.693   0.383  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.186   1.643   0.017  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.878   0.444   0.569  1.00  0.00           C  
HETATM   21  C20 UNL     1       2.187   0.607   2.041  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.187   0.272  -0.217  1.00  0.00           C  
HETATM   23  O2  UNL     1       3.285   1.260  -1.224  1.00  0.00           O  
HETATM   24  C22 UNL     1       4.371   0.316   0.652  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.426   1.332   0.385  1.00  0.00           C  
HETATM   26  O3  UNL     1       4.541  -0.429   1.580  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.031  -1.525  -1.364  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.754  -2.713  -1.940  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.147  -0.650  -1.796  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.363  -2.363  -1.153  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.495  -1.591   1.111  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.601  -0.619   1.589  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.347  -2.912  -0.079  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.156  -4.102  -0.911  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.456  -3.139  -1.634  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.554  -3.646   0.121  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.793  -1.949   0.307  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.830   2.315   0.321  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.825   1.640   1.969  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.568   1.226   1.864  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.595   2.474   0.598  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.790   2.117  -1.537  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.261   0.522  -2.311  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.925   0.767  -1.729  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.519   0.396  -1.263  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.680   2.623  -0.069  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.328   1.706   1.491  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.669   2.546   0.463  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.348   1.733  -1.078  1.00  0.00           H  
HETATM   50  H24 UNL     1       2.382  -0.422   2.458  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.054   1.238   2.248  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.256   0.969   2.527  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.799   0.855  -1.968  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.014   2.253  -0.080  1.00  0.00           H  
HETATM   55  H29 UNL     1       6.176   0.935  -0.343  1.00  0.00           H  
HETATM   56  H30 UNL     1       5.949   1.653   1.306  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   22
CONECT    3    4   29   30
CONECT    4    5   20   31
CONECT    5    6   17   32
CONECT    6    7    7   33
CONECT    7    8    9
CONECT    8   34   35   36
CONECT    9   10   10   15
CONECT   10   11   37
CONECT   11   12   12   13
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   17
CONECT   16   42   43   44
CONECT   17   18   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   21   22
CONECT   21   50   51   52
CONECT   22   23   24
CONECT   23   53
CONECT   24   25   26   26
CONECT   25   54   55   56
END

HMDB0254422
     RDKit          3D
Melengestrol
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.9726   -1.7677   -1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -1.0106   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -1.2914   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -0.8363    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.7271    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -2.0102    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -2.0601   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -3.3182   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -0.8566   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -0.9695    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    0.2397    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3053    0.2809    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500    1.4383    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    1.4553    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    0.4823   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    1.0238   -1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    0.4545   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    1.6925    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    1.6431    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4444    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.6070    2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    0.2715   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    1.2598   -1.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    0.3164    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    1.3322    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -0.4294    1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311   -1.5252   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541   -2.7128   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.6497   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -2.3634   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -1.5911    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -0.6194    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -2.9119   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -4.1018   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -3.1389   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -3.6463    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   -1.9491    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    2.3145    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253    1.6405    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    1.2260    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    2.4739    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    2.1175   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.5224   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.7666   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    0.3958   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.6226   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    1.7058    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    2.5463    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.7327   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.4219    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.2378    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    0.9690    2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    0.8552   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    2.2526   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    0.9346   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    1.6532    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 22  2  1  0
 20  4  1  0
 17  5  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₃

Average Molecular Weight

354.49

Monoisotopic Molecular Weight

354.219494826

IUPAC Name

14-acetyl-14-hydroxy-2,8,15-trimethyl-13-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

Traditional Name

14-acetyl-14-hydroxy-2,8,15-trimethyl-13-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

CAS Registry Number

Not Available

SMILES

CC(=O)C1(O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3

InChI Key

OKHAOBQKCCIRLO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxosteroid
17-hydroxysteroid
Oxosteroid
Hydroxysteroid
Cyclohexenone
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	3.02	ALOGPS
logP	3.38	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	103.68 m³·mol⁻¹	ChemAxon
Polarizability	40.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	219.969	30932474
DeepCCS	[M+Na]+	195.197	30932474
AllCCS	[M+H]+	187.2	32859911
AllCCS	[M+H-H2O]+	184.5	32859911
AllCCS	[M+NH4]+	189.8	32859911
AllCCS	[M+Na]+	190.5	32859911
AllCCS	[M-H]-	194.8	32859911
AllCCS	[M+Na-2H]-	195.3	32859911
AllCCS	[M+HCOO]-	195.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Melengestrol	CC(=O)C1(O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C	3939.4	Standard polar	33892256
Melengestrol	CC(=O)C1(O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C	2777.4	Standard non polar	33892256
Melengestrol	CC(=O)C1(O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C	3043.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melengestrol,2TMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C)C(C)=O	3009.0	Semi standard non polar	33892256
Melengestrol,2TMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C)C(C)=O	2874.4	Standard non polar	33892256
Melengestrol,2TMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C)C(C)=O	3380.2	Standard polar	33892256
Melengestrol,2TMS,isomer #2	C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C)C(=C)O[Si](C)(C)C	2992.9	Semi standard non polar	33892256
Melengestrol,2TMS,isomer #2	C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C)C(=C)O[Si](C)(C)C	2896.1	Standard non polar	33892256
Melengestrol,2TMS,isomer #2	C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C)C(=C)O[Si](C)(C)C	3485.9	Standard polar	33892256
Melengestrol,2TMS,isomer #3	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(O)C(=C)O[Si](C)(C)C	2932.7	Semi standard non polar	33892256
Melengestrol,2TMS,isomer #3	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(O)C(=C)O[Si](C)(C)C	2872.4	Standard non polar	33892256
Melengestrol,2TMS,isomer #3	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(O)C(=C)O[Si](C)(C)C	3556.7	Standard polar	33892256
Melengestrol,3TMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C)C(=C)O[Si](C)(C)C	2998.3	Semi standard non polar	33892256
Melengestrol,3TMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C)C(=C)O[Si](C)(C)C	2957.0	Standard non polar	33892256
Melengestrol,3TMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C)C(=C)O[Si](C)(C)C	3459.9	Standard polar	33892256
Melengestrol,2TBDMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C(C)(C)C)C(C)=O	3480.8	Semi standard non polar	33892256
Melengestrol,2TBDMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C(C)(C)C)C(C)=O	3325.9	Standard non polar	33892256
Melengestrol,2TBDMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C(C)(C)C)C(C)=O	3592.1	Standard polar	33892256
Melengestrol,2TBDMS,isomer #2	C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=C)O[Si](C)(C)C(C)(C)C	3493.1	Semi standard non polar	33892256
Melengestrol,2TBDMS,isomer #2	C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=C)O[Si](C)(C)C(C)(C)C	3380.8	Standard non polar	33892256
Melengestrol,2TBDMS,isomer #2	C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=C)O[Si](C)(C)C(C)(C)C	3688.7	Standard polar	33892256
Melengestrol,2TBDMS,isomer #3	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(O)C(=C)O[Si](C)(C)C(C)(C)C	3427.6	Semi standard non polar	33892256
Melengestrol,2TBDMS,isomer #3	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(O)C(=C)O[Si](C)(C)C(C)(C)C	3312.8	Standard non polar	33892256
Melengestrol,2TBDMS,isomer #3	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(O)C(=C)O[Si](C)(C)C(C)(C)C	3768.9	Standard polar	33892256
Melengestrol,3TBDMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=C)O[Si](C)(C)C(C)(C)C	3701.1	Semi standard non polar	33892256
Melengestrol,3TBDMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=C)O[Si](C)(C)C(C)(C)C	3571.8	Standard non polar	33892256
Melengestrol,3TBDMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=C)O[Si](C)(C)C(C)(C)C	3711.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Melengestrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-4295000000-ac161744426edafd87a4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melengestrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melengestrol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melengestrol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melengestrol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melengestrol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melengestrol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melengestrol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - Melengestrol 10V, Positive-QTOF	splash10-05n0-0009000000-855e698954d5984b8f2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melengestrol 20V, Positive-QTOF	splash10-0a4u-0193000000-1533c9711a5dfa76b9e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melengestrol 40V, Positive-QTOF	splash10-0006-5690000000-1e5dc5a765e4e7525c53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melengestrol 10V, Negative-QTOF	splash10-0udi-0009000000-82b0ae524e223d7a633b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melengestrol 20V, Negative-QTOF	splash10-08fr-1009000000-70cdbd1a9ed4ae7f9f6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melengestrol 40V, Negative-QTOF	splash10-0a5l-0069000000-1e861c68ce880cd8273f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10669882

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13932052

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Melengestrol (HMDB0254422)

MOL for HMDB0254422 (Melengestrol)

3D MOL for HMDB0254422 (Melengestrol)

3D SDF for HMDB0254422 (Melengestrol)

3D-SDF for HMDB0254422 (Melengestrol)

PDB for HMDB0254422 (Melengestrol)

3D PDB for HMDB0254422 (Melengestrol)

SMILES for HMDB0254422 (Melengestrol)

INCHI for HMDB0254422 (Melengestrol)

Structure for HMDB0254422 (Melengestrol)

3D Structure for HMDB0254422 (Melengestrol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra