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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:44:01 UTC

Update Date

2021-09-26 23:08:24 UTC

HMDB ID

HMDB0254423

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Melengestrol acetate

Description

Melengestrol acetate 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 Melengestrol acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Melengestrol acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Melengestrol acetate 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          

 29 32  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
    4.9089    1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    2.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007   -0.0325    0.0000 C   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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  8 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
M  END

HMDB0254423
     RDKit          3D
Melengestrol acetate
 61 64  0  0  0  0  0  0  0  0999 V2000
   -2.5747   -1.1731   -2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -0.9553   -1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -1.2524   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -1.6340    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316   -1.4561    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -2.3027    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -1.7350   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -2.5612   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -0.2959   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.2676   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    1.7030   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644    2.2066   -1.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    2.5813   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    1.8206   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5806    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.1503    1.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.0717    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    0.8707    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    0.1204    1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -0.9848    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964   -1.9662    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -0.4182   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    0.9536   -0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    1.9160   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    3.3474   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    1.5513   -1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.9251    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958   -0.0310    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -2.1292   -0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -1.5946   -3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -0.9804   -2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -2.1014   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -0.3741   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -2.7458    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -2.0136    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -3.3678    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -3.6415   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.2958   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -2.4198   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -0.4340   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    3.2546   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    3.2689    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    2.5315    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    1.4873   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    0.3949    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    2.0071    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    1.3751    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -0.0595    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    1.2337    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    1.7425    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -0.2490    2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    0.8249    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -1.5470    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -2.0955    2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   -2.9781    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    3.4010    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    3.8848   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    3.8382   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485   -0.5649    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428    0.9338    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6320    0.1070   -0.5143 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
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 27 29  2  0
 22  2  1  0
 20  4  1  0
 17  5  1  0
 15  9  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
M  END


  Mrv1652309112115442D          

 29 32  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
    4.9089    1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    2.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007   -0.0325    0.0000 C   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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  8 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254423

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1(C(C)=O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3

> <INCHI_KEY>
UDKABVSQKJNZBH-UHFFFAOYSA-N

> <FORMULA>
C25H32O4

> <MOLECULAR_WEIGHT>
396.527

> <EXACT_MASS>
396.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.894400004929736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-acetyl-2,8,15-trimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.8190250483333323

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.921062534050115

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.53698319181311

> <JCHEM_PKA_STRONGEST_BASIC>
-4.860752082880132

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
112.82749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-2,8,15-trimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254423
     RDKit          3D
Melengestrol acetate
 61 64  0  0  0  0  0  0  0  0999 V2000
   -2.5747   -1.1731   -2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -0.9553   -1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -1.2524   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -1.6340    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316   -1.4561    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -2.3027    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -1.7350   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -2.5612   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -0.2959   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.2676   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    1.7030   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644    2.2066   -1.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    2.5813   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    1.8206   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5806    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.1503    1.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.0717    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    0.8707    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    0.1204    1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -0.9848    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964   -1.9662    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -0.4182   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    0.9536   -0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    1.9160   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    3.3474   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    1.5513   -1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.9251    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958   -0.0310    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -2.1292   -0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -1.5946   -3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -0.9804   -2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -2.1014   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -0.3741   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -2.7458    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -2.0136    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -3.3678    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -3.6415   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.2958   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -2.4198   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -0.4340   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    3.2546   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    3.2689    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    2.5315    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    1.4873   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    0.3949    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    2.0071    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    1.3751    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -0.0595    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    1.2337    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    1.7425    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -0.2490    2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    0.8249    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -1.5470    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -2.0955    2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   -2.9781    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    3.4010    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    3.8848   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    3.8382   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485   -0.5649    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428    0.9338    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6320    0.1070   -0.5143 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
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 27 29  2  0
 22  2  1  0
 20  4  1  0
 17  5  1  0
 15  9  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  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       9.163   3.327   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.596   3.893   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.957   4.285   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.357   2.399   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.583   1.467   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.003   2.062   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.388  -0.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   21                                             
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   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    8                                                            
CONECT   22    5   23   28   29                                             
CONECT   23   22    2   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22                                                       
CONECT   29   22                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0254423
HETATM    1  C1  UNL     1      -2.575  -1.173  -2.600  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.955  -0.955  -1.463  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.488  -1.252  -1.241  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.467  -1.634   0.193  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.832  -1.456   0.938  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.886  -2.303   0.354  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.952  -1.735  -0.165  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.063  -2.561  -0.777  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.161  -0.296  -0.201  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.068   0.268  -0.992  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.313   1.703  -1.062  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.364   2.207  -1.493  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.222   2.581  -0.584  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.012   1.821  -0.138  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.364   0.581   0.658  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.241   1.150   1.800  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.207  -0.072   1.291  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.017   0.871   1.228  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.158   0.120   1.833  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.614  -0.985   0.903  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.396  -1.966   1.746  1.00  0.00           C  
HETATM   22  C21 UNL     1      -2.504  -0.418  -0.222  1.00  0.00           C  
HETATM   23  O2  UNL     1      -2.477   0.954  -0.059  1.00  0.00           O  
HETATM   24  C22 UNL     1      -3.056   1.916  -0.831  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.882   3.347  -0.444  1.00  0.00           C  
HETATM   26  O3  UNL     1      -3.704   1.551  -1.824  1.00  0.00           O  
HETATM   27  C24 UNL     1      -3.871  -0.925   0.007  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.996  -0.031   0.384  1.00  0.00           C  
HETATM   29  O4  UNL     1      -4.093  -2.129  -0.116  1.00  0.00           O  
HETATM   30  H1  UNL     1      -2.052  -1.595  -3.483  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.622  -0.980  -2.796  1.00  0.00           H  
HETATM   32  H3  UNL     1      -0.163  -2.101  -1.884  1.00  0.00           H  
HETATM   33  H4  UNL     1       0.050  -0.374  -1.547  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.685  -2.746   0.216  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.589  -2.014   1.912  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.765  -3.368   0.360  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.877  -3.642  -0.577  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.995  -2.296  -0.235  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.128  -2.420  -1.855  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.647  -0.434  -1.615  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.962   3.255  -1.428  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.604   3.269   0.225  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.363   2.531   0.410  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.448   1.487  -1.028  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.298   0.395   2.628  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.679   2.007   2.217  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.244   1.375   1.456  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.414  -0.059   2.402  1.00  0.00           H  
HETATM   49  H20 UNL     1      -0.187   1.234   0.218  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.193   1.743   1.872  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.894  -0.249   2.823  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.009   0.825   1.960  1.00  0.00           H  
HETATM   53  H24 UNL     1      -3.377  -1.547   2.026  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.822  -2.095   2.699  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.446  -2.978   1.301  1.00  0.00           H  
HETATM   56  H27 UNL     1      -2.688   3.401   0.649  1.00  0.00           H  
HETATM   57  H28 UNL     1      -3.862   3.885  -0.590  1.00  0.00           H  
HETATM   58  H29 UNL     1      -2.059   3.838  -0.962  1.00  0.00           H  
HETATM   59  H30 UNL     1      -5.549  -0.565   1.193  1.00  0.00           H  
HETATM   60  H31 UNL     1      -4.643   0.934   0.763  1.00  0.00           H  
HETATM   61  H32 UNL     1      -5.632   0.107  -0.514  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   22
CONECT    3    4   32   33
CONECT    4    5   20   34
CONECT    5    6   17   35
CONECT    6    7    7   36
CONECT    7    8    9
CONECT    8   37   38   39
CONECT    9   10   10   15
CONECT   10   11   40
CONECT   11   12   12   13
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   17
CONECT   16   45   46   47
CONECT   17   18   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   22
CONECT   21   53   54   55
CONECT   22   23   27
CONECT   23   24
CONECT   24   25   26   26
CONECT   25   56   57   58
CONECT   27   28   29   29
CONECT   28   59   60   61
END

HMDB0254423
     RDKit          3D
Melengestrol acetate
 61 64  0  0  0  0  0  0  0  0999 V2000
   -2.5747   -1.1731   -2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -0.9553   -1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -1.2524   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -1.6340    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316   -1.4561    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -2.3027    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -1.7350   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -2.5612   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -0.2959   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.2676   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    1.7030   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644    2.2066   -1.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    2.5813   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    1.8206   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5806    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.1503    1.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.0717    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    0.8707    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    0.1204    1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -0.9848    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964   -1.9662    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -0.4182   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    0.9536   -0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    1.9160   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    3.3474   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    1.5513   -1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.9251    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958   -0.0310    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -2.1292   -0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -1.5946   -3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -0.9804   -2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -2.1014   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -0.3741   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -2.7458    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -2.0136    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -3.3678    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -3.6415   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.2958   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -2.4198   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -0.4340   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    3.2546   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    3.2689    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    2.5315    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    1.4873   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    0.3949    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    2.0071    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    1.3751    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -0.0595    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    1.2337    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    1.7425    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -0.2490    2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    0.8249    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -1.5470    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -2.0955    2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   -2.9781    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    3.4010    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    3.8848   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    3.8382   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485   -0.5649    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428    0.9338    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6320    0.1070   -0.5143 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
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 27 29  2  0
 22  2  1  0
 20  4  1  0
 17  5  1  0
 15  9  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Melengestrol acetic acid	Generator

Chemical Formula

C₂₅H₃₂O₄

Average Molecular Weight

396.527

Monoisotopic Molecular Weight

396.23005951

IUPAC Name

14-acetyl-2,8,15-trimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate

Traditional Name

14-acetyl-2,8,15-trimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1(C(C)=O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3

InChI Key

UDKABVSQKJNZBH-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
Steroid ester
3-oxosteroid
Oxosteroid
Cyclohexenone
Alpha-acyloxy ketone
Ketone
Carboxylic acid ester
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
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	3.87	ALOGPS
logP	3.82	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	17.54	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	112.83 m³·mol⁻¹	ChemAxon
Polarizability	44.89 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]-	223.44	30932474
DeepCCS	[M+Na]+	198.514	30932474
AllCCS	[M+H]+	196.4	32859911
AllCCS	[M+H-H2O]+	194.0	32859911
AllCCS	[M+NH4]+	198.6	32859911
AllCCS	[M+Na]+	199.3	32859911
AllCCS	[M-H]-	203.1	32859911
AllCCS	[M+Na-2H]-	203.9	32859911
AllCCS	[M+HCOO]-	204.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Melengestrol acetate	CC(=O)OC1(C(C)=O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C	3994.8	Standard polar	33892256
Melengestrol acetate	CC(=O)OC1(C(C)=O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C	2838.5	Standard non polar	33892256
Melengestrol acetate	CC(=O)OC1(C(C)=O)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C	3101.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melengestrol acetate,1TMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O	3034.4	Semi standard non polar	33892256
Melengestrol acetate,1TMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O	2914.0	Standard non polar	33892256
Melengestrol acetate,1TMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O	3662.4	Standard polar	33892256
Melengestrol acetate,1TMS,isomer #2	C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C	3051.5	Semi standard non polar	33892256
Melengestrol acetate,1TMS,isomer #2	C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C	2927.3	Standard non polar	33892256
Melengestrol acetate,1TMS,isomer #2	C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C	3770.4	Standard polar	33892256
Melengestrol acetate,2TMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C	3037.3	Semi standard non polar	33892256
Melengestrol acetate,2TMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C	2992.3	Standard non polar	33892256
Melengestrol acetate,2TMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C	3754.7	Standard polar	33892256
Melengestrol acetate,1TBDMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O	3281.4	Semi standard non polar	33892256
Melengestrol acetate,1TBDMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O	3127.0	Standard non polar	33892256
Melengestrol acetate,1TBDMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O	3787.9	Standard polar	33892256
Melengestrol acetate,1TBDMS,isomer #2	C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C(C)(C)C	3301.1	Semi standard non polar	33892256
Melengestrol acetate,1TBDMS,isomer #2	C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C(C)(C)C	3168.7	Standard non polar	33892256
Melengestrol acetate,1TBDMS,isomer #2	C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C(C)(C)C	3897.8	Standard polar	33892256
Melengestrol acetate,2TBDMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C(C)(C)C	3541.1	Semi standard non polar	33892256
Melengestrol acetate,2TBDMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C(C)(C)C	3401.7	Standard non polar	33892256
Melengestrol acetate,2TBDMS,isomer #1	C=C1CC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC2(C)C1(OC(C)=O)C(=C)O[Si](C)(C)C(C)(C)C	3936.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Melengestrol acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9x-2295000000-787a18faa3bd60b2ca71	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melengestrol acetate 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 - Melengestrol acetate 10V, Positive-QTOF	splash10-00kr-0009000000-b0792b5d8d62ca8e27ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melengestrol acetate 20V, Positive-QTOF	splash10-004v-0289000000-f215efd9b81070fc5ade	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melengestrol acetate 40V, Positive-QTOF	splash10-0006-8972000000-c0369785a0ae3ec57827	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melengestrol acetate 10V, Negative-QTOF	splash10-0a4j-9007000000-67add771309874029931	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melengestrol acetate 20V, Negative-QTOF	splash10-0670-4009000000-27e328002c8a55830212	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melengestrol acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-588ee6697087d4260422	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

17024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Melengestrol acetate

METLIN ID

Not Available

PubChem Compound

18020

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 acetate (HMDB0254423)

MOL for HMDB0254423 (Melengestrol acetate)

3D MOL for HMDB0254423 (Melengestrol acetate)

3D SDF for HMDB0254423 (Melengestrol acetate)

3D-SDF for HMDB0254423 (Melengestrol acetate)

PDB for HMDB0254423 (Melengestrol acetate)

3D PDB for HMDB0254423 (Melengestrol acetate)

SMILES for HMDB0254423 (Melengestrol acetate)

INCHI for HMDB0254423 (Melengestrol acetate)

Structure for HMDB0254423 (Melengestrol acetate)

3D Structure for HMDB0254423 (Melengestrol acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra