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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:30:41 UTC

Update Date

2021-09-26 23:10:45 UTC

HMDB ID

HMDB0255701

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nomegestrol acetate

Description

14-acetyl-8,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl 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 very few articles have been published on 14-acetyl-8,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nomegestrol acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nomegestrol 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


  Mrv1652306031609332D          

 27 30  0  0  0  0            999 V2000
    1.5767   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535    3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    1.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    3.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27 15  1  0  0  0  0
 27 23  1  0  0  0  0
M  END

HMDB0255701
     RDKit          3D
Nomegestrol acetate
 57 60  0  0  0  0  0  0  0  0999 V2000
   -4.7805    2.4297   -1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    1.6666   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    2.0716   -2.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    0.4851   -0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -0.4361   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -1.6208   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929   -1.4565    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -2.6413    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -1.0046   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -1.7288   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647   -1.2239    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -0.6564    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -1.7230    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.5205    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -2.6077    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -0.2355    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -0.1860    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    1.0382   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208    1.1054   -0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    2.2026   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    1.9231   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    0.9481    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    0.3924   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    1.4870   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    1.2288    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -0.1136    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -0.3212    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428    2.5928   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    3.4137   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    1.8011   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184   -0.3870   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -1.7350    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -2.1185   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -1.7256   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -0.2981   -2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -2.8286   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371   -1.6925   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -2.0162    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -0.1382    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -2.6657    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -3.3917    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -3.0350    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785   -2.1484    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504   -1.0494    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    3.0733    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    2.5754   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    1.5472   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    2.8918   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    1.3905    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.0872   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    2.4134    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    1.6733   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    1.4057    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    2.0151    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811    0.3016    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -1.3553    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    0.0751    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  5  1  0
 26 11  1  0
 23 12  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END


  Mrv1652306031609332D          

 27 30  0  0  0  0            999 V2000
    1.5767   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535    3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    1.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    3.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27 15  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255701

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC12C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3

> <INCHI_KEY>
IIVBFTNIGYRNQY-UHFFFAOYSA-N

> <FORMULA>
C23H30O4

> <MOLECULAR_WEIGHT>
370.489

> <EXACT_MASS>
370.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.99683487707645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.4236971830000007

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.59778708949368

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.822209719713623

> <JCHEM_PKA_STRONGEST_BASIC>
-4.773619466173352

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
104.18029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255701
     RDKit          3D
Nomegestrol acetate
 57 60  0  0  0  0  0  0  0  0999 V2000
   -4.7805    2.4297   -1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    1.6666   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    2.0716   -2.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    0.4851   -0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -0.4361   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -1.6208   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929   -1.4565    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -2.6413    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -1.0046   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -1.7288   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647   -1.2239    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -0.6564    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -1.7230    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.5205    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -2.6077    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -0.2355    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -0.1860    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    1.0382   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208    1.1054   -0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    2.2026   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    1.9231   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    0.9481    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    0.3924   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    1.4870   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    1.2288    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -0.1136    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -0.3212    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428    2.5928   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    3.4137   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    1.8011   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184   -0.3870   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -1.7350    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -2.1185   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -1.7256   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -0.2981   -2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -2.8286   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371   -1.6925   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -2.0162    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -0.1382    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -2.6657    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -3.3917    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -3.0350    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785   -2.1484    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504   -1.0494    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    3.0733    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    2.5754   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    1.5472   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    2.8918   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    1.3905    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.0872   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    2.4134    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    1.6733   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    1.4057    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    2.0151    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811    0.3016    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -1.3553    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    0.0751    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  5  1  0
 26 11  1  0
 23 12  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       2.943  -0.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.237   5.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.887   6.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.330   5.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.398   4.257   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.882   4.528   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.850   5.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.351   1.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.666   5.342   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.626   2.635   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.904   0.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.929   1.632   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.420   0.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.713   4.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.361   6.514   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.921   2.809   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.890   3.351   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.374   3.622   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.413   1.903   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.381   2.445   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.135   2.716   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.658   4.164   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.198   4.114   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.706   3.208   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.250   8.050   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.437   2.538   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.086   5.650   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   22                                                            
CONECT    5    6   16                                                       
CONECT    6    5   17                                                       
CONECT    7    9   18                                                       
CONECT    8   10   21                                                       
CONECT    9    7   22                                                       
CONECT   10    8   23                                                       
CONECT   11   13   20                                                       
CONECT   12   16   19                                                       
CONECT   13    1   11   19                                                  
CONECT   14    2   23   24                                                  
CONECT   15    3   25   27                                                  
CONECT   16    5   12   26                                                  
CONECT   17    6   18   19                                                  
CONECT   18    7   17   20                                                  
CONECT   19   12   13   17                                                  
CONECT   20   11   18   21                                                  
CONECT   21    8   20   22                                                  
CONECT   22    4    9   21   23                                             
CONECT   23   10   14   22   27                                             
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   15   23                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0255701
HETATM    1  C1  UNL     1      -4.781   2.430  -1.645  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.505   1.667  -1.535  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.425   2.072  -2.007  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.489   0.485  -0.903  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.534  -0.436  -0.599  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.329  -1.621  -0.025  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.793  -1.457   0.104  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.836  -2.641   0.313  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.721  -1.005  -1.671  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.616  -1.729  -0.942  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.565  -1.224   0.431  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.768  -0.656   0.864  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.728  -1.723   1.190  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.017  -1.520   1.036  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.017  -2.608   1.367  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.502  -0.235   0.540  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.792  -0.186   0.204  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.381   1.038  -0.300  1.00  0.00           C  
HETATM   19  O4  UNL     1       6.621   1.105  -0.497  1.00  0.00           O  
HETATM   20  C16 UNL     1       4.548   2.203  -0.583  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.082   1.923  -0.619  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.611   0.948   0.417  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.276   0.392  -0.068  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.241   1.487  -0.186  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.994   1.229   0.593  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.575  -0.114   0.516  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.375  -0.321   1.849  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.143   2.593  -0.598  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.650   3.414  -2.089  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.535   1.801  -2.145  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.118  -0.387  -0.045  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.175  -1.735   1.116  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.349  -2.119  -0.607  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.285  -1.726  -2.334  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.239  -0.298  -2.364  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.875  -2.829  -0.928  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.337  -1.692  -1.507  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.835  -2.016   1.166  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.564  -0.138   1.843  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.333  -2.666   1.557  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.486  -3.392   1.916  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.451  -3.035   0.453  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.778  -2.148   2.033  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.450  -1.049   0.292  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.749   3.073   0.090  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.834   2.575  -1.610  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.763   1.547  -1.633  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.564   2.892  -0.465  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.524   1.390   1.429  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.505  -0.087  -1.042  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.709   2.413   0.229  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.122   1.673  -1.265  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.696   1.406   1.698  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.732   2.015   0.435  1.00  0.00           H  
HETATM   55  H28 UNL     1      -1.881   0.302   2.621  1.00  0.00           H  
HETATM   56  H29 UNL     1      -2.305  -1.355   2.182  1.00  0.00           H  
HETATM   57  H30 UNL     1      -3.399   0.075   1.729  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    9   26
CONECT    6    7    8    8
CONECT    7   31   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   26   38
CONECT   12   13   23   39
CONECT   13   14   14   40
CONECT   14   15   16
CONECT   15   41   42   43
CONECT   16   17   17   22
CONECT   17   18   44
CONECT   18   19   19   20
CONECT   20   21   45   46
CONECT   21   22   47   48
CONECT   22   23   49
CONECT   23   24   50
CONECT   24   25   51   52
CONECT   25   26   53   54
CONECT   26   27
CONECT   27   55   56   57
END

HMDB0255701
     RDKit          3D
Nomegestrol acetate
 57 60  0  0  0  0  0  0  0  0999 V2000
   -4.7805    2.4297   -1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    1.6666   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    2.0716   -2.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    0.4851   -0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -0.4361   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -1.6208   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929   -1.4565    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -2.6413    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -1.0046   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -1.7288   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647   -1.2239    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -0.6564    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -1.7230    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.5205    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -2.6077    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -0.2355    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -0.1860    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    1.0382   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208    1.1054   -0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    2.2026   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    1.9231   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    0.9481    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    0.3924   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    1.4870   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    1.2288    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -0.1136    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -0.3212    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428    2.5928   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    3.4137   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    1.8011   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184   -0.3870   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -1.7350    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -2.1185   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -1.7256   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -0.2981   -2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -2.8286   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371   -1.6925   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -2.0162    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -0.1382    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -2.6657    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -3.3917    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -3.0350    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785   -2.1484    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504   -1.0494    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    3.0733    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    2.5754   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    1.5472   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    2.8918   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    1.3905    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.0872   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    2.4134    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    1.6733   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    1.4057    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    2.0151    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811    0.3016    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -1.3553    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    0.0751    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  5  1  0
 26 11  1  0
 23 12  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-Acetyl-8,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-6,8-dien-14-yl acetic acid	Generator

Chemical Formula

C₂₃H₃₀O₄

Average Molecular Weight

370.489

Monoisotopic Molecular Weight

370.214409446

IUPAC Name

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

Traditional Name

14-acetyl-8,15-dimethyl-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(CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC12C)C(C)=O

InChI Identifier

InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3

InChI Key

IIVBFTNIGYRNQY-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

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	3.46	ALOGPS
logP	3.42	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	17.82	ChemAxon
pKa (Strongest Basic)	-4.8	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	104.18 m³·mol⁻¹	ChemAxon
Polarizability	42 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]-	215.655	30932474
DeepCCS	[M+Na]+	190.883	30932474
AllCCS	[M+H]+	190.9	32859911
AllCCS	[M+H-H2O]+	188.3	32859911
AllCCS	[M+NH4]+	193.4	32859911
AllCCS	[M+Na]+	194.0	32859911
AllCCS	[M-H]-	196.4	32859911
AllCCS	[M+Na-2H]-	196.9	32859911
AllCCS	[M+HCOO]-	197.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nomegestrol acetate	CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC12C)C(C)=O	3809.1	Standard polar	33892256
Nomegestrol acetate	CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC12C)C(C)=O	2796.3	Standard non polar	33892256
Nomegestrol acetate	CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC12C)C(C)=O	3099.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nomegestrol acetate,1TMS,isomer #1	CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4C3CCC21C	2996.4	Semi standard non polar	33892256
Nomegestrol acetate,1TMS,isomer #1	CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4C3CCC21C	2912.9	Standard non polar	33892256
Nomegestrol acetate,1TMS,isomer #1	CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4C3CCC21C	3605.3	Standard polar	33892256
Nomegestrol acetate,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1(OC(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C	3013.5	Semi standard non polar	33892256
Nomegestrol acetate,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1(OC(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C	2874.7	Standard non polar	33892256
Nomegestrol acetate,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1(OC(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C	3729.8	Standard polar	33892256
Nomegestrol acetate,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1(OC(C)=O)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4C3CCC21C	2990.0	Semi standard non polar	33892256
Nomegestrol acetate,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1(OC(C)=O)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4C3CCC21C	2954.5	Standard non polar	33892256
Nomegestrol acetate,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1(OC(C)=O)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4C3CCC21C	3725.0	Standard polar	33892256
Nomegestrol acetate,1TBDMS,isomer #1	CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21C	3260.1	Semi standard non polar	33892256
Nomegestrol acetate,1TBDMS,isomer #1	CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21C	3139.2	Standard non polar	33892256
Nomegestrol acetate,1TBDMS,isomer #1	CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21C	3734.6	Standard polar	33892256
Nomegestrol acetate,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C	3284.8	Semi standard non polar	33892256
Nomegestrol acetate,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C	3134.3	Standard non polar	33892256
Nomegestrol acetate,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C	3862.9	Standard polar	33892256
Nomegestrol acetate,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(C)=O)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21C	3494.7	Semi standard non polar	33892256
Nomegestrol acetate,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(C)=O)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21C	3390.4	Standard non polar	33892256
Nomegestrol acetate,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(OC(C)=O)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC21C	3913.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nomegestrol acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1593000000-b2dc7bafea9597a8e135	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomegestrol 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 - Nomegestrol acetate 10V, Positive-QTOF	splash10-00fr-0009000000-83b1cb9e2010fac37f79	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomegestrol acetate 20V, Positive-QTOF	splash10-0h03-0059000000-096afd6f9dd889ffc282	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomegestrol acetate 40V, Positive-QTOF	splash10-0zmr-2591000000-8265284f6d9d0dca8558	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomegestrol acetate 10V, Negative-QTOF	splash10-016r-2009000000-13d5de58c95762260dae	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomegestrol acetate 20V, Negative-QTOF	splash10-056r-3029000000-f5cb25844be907143e62	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomegestrol acetate 40V, Negative-QTOF	splash10-0a4i-9054000000-50fa6f15b39bb0314e4a	2019-02-23	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

10675311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13505135

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 Nomegestrol acetate (HMDB0255701)

MOL for HMDB0255701 (Nomegestrol acetate)

3D MOL for HMDB0255701 (Nomegestrol acetate)

3D SDF for HMDB0255701 (Nomegestrol acetate)

3D-SDF for HMDB0255701 (Nomegestrol acetate)

PDB for HMDB0255701 (Nomegestrol acetate)

3D PDB for HMDB0255701 (Nomegestrol acetate)

SMILES for HMDB0255701 (Nomegestrol acetate)

INCHI for HMDB0255701 (Nomegestrol acetate)

Structure for HMDB0255701 (Nomegestrol acetate)

3D Structure for HMDB0255701 (Nomegestrol acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra