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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:41:13 UTC

Update Date

2021-09-26 23:08:22 UTC

HMDB ID

HMDB0254406

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Medrogestone

Description

14-acetyl-2,8,14,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-5-one 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. 14-acetyl-2,8,14,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Medrogestone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Medrogestone 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

HMDB0254406
     RDKit          3D
Medrogestone
 57 60  0  0  0  0  0  0  0  0999 V2000
   -4.8982   -0.9951    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -0.4662   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270   -1.0707   -1.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.6800   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214    1.9455    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929    0.8816   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.2960   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -0.6923   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -0.9946    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -1.5622   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.4842   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -2.0731   -2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062   -0.8232   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -1.0833   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -0.4512    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -0.3130    0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    0.0164    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.1320    1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    0.1559    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    1.5766    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.1645    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    1.4977    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    1.6027    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    0.3431    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -0.2171    2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361   -0.1826    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3267   -1.7418    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998   -1.5527    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    2.1108    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    2.8213   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248    1.8437    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    0.8177   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    1.8422   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -1.1041   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -0.0651   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -1.6371   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   -1.8404    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -2.0540   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -2.8917   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -1.3088   -3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -2.5224   -3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -1.8201   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    1.0485    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -0.6151    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    0.6163    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -1.1225    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    2.1598    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    2.0230   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160    1.5701   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    0.1406    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    1.6718   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    2.2928    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    2.4649    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032    1.8720    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    0.1780    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -1.3164    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    0.0913    2.4574 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  4  1  0
 24  8  1  0
 21  9  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END


  Mrv1652306031608562D          

 25 28  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
   -3.0569    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    3.0269    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
    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
    2.0798    2.4259    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
   -0.3566    2.8616    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
    3.1722    1.5048    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
    0.7358    1.9404    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
    1.8283    1.0193    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
   -1.7130    2.2041    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
   -2.8054    3.1252    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
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14 12  2  0  0  0  0
 15  2  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23  5  1  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  2  0  0  0  0
 25 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254406

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3

> <INCHI_KEY>
HCFSGRMEEXUOSS-UHFFFAOYSA-N

> <FORMULA>
C23H32O2

> <MOLECULAR_WEIGHT>
340.507

> <EXACT_MASS>
340.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.32742254428193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.586058317666668

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.184436739142203

> <JCHEM_PKA_STRONGEST_BASIC>
-4.862641488574342

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
102.60489999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254406
     RDKit          3D
Medrogestone
 57 60  0  0  0  0  0  0  0  0999 V2000
   -4.8982   -0.9951    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -0.4662   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270   -1.0707   -1.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.6800   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214    1.9455    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929    0.8816   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.2960   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -0.6923   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -0.9946    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -1.5622   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.4842   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -2.0731   -2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062   -0.8232   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -1.0833   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -0.4512    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -0.3130    0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    0.0164    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.1320    1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    0.1559    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    1.5766    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.1645    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    1.4977    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    1.6027    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    0.3431    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -0.2171    2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361   -0.1826    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3267   -1.7418    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998   -1.5527    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    2.1108    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    2.8213   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248    1.8437    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    0.8177   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    1.8422   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -1.1041   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -0.0651   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -1.6371   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   -1.8404    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -2.0540   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -2.8917   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -1.3088   -3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -2.5224   -3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -1.8201   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    1.0485    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -0.6151    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    0.6163    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -1.1225    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    2.1598    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    2.0230   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160    1.5701   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    0.1406    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    1.6718   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    2.2928    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    2.4649    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032    1.8720    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    0.1780    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -1.3164    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    0.0913    2.4574 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  4  1  0
 24  8  1  0
 21  9  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 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      -5.706   3.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.366   4.799   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.086   5.650   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.330   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.398   4.257   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       3.882   4.528   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      -0.666   5.342   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.904   0.996   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.929   1.632   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.420   0.725   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.713   4.385   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       0.381   2.445   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      -1.135   2.716   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.413   1.903   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.890   3.351   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.198   4.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.658   4.164   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.237   5.834   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.437   2.538   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6    9   16                                                       
CONECT    7   11   18                                                       
CONECT    8   10   19                                                       
CONECT    9    6   21                                                       
CONECT   10    8   22                                                       
CONECT   11    7   23                                                       
CONECT   12   14   17                                                       
CONECT   13   16   20                                                       
CONECT   14    1   12   20                                                  
CONECT   15    2   22   24                                                  
CONECT   16    6   13   25                                                  
CONECT   17   12   18   19                                                  
CONECT   18    7   17   21                                                  
CONECT   19    8   17   23                                                  
CONECT   20   13   14   21                                                  
CONECT   21    3    9   18   20                                             
CONECT   22    4   10   15   23                                             
CONECT   23    5   11   19   22                                             
CONECT   24   15                                                            
CONECT   25   16                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0254406
HETATM    1  C1  UNL     1      -4.898  -0.995   0.860  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.077  -0.466  -0.274  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.227  -1.071  -1.348  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.162   0.680  -0.134  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.821   1.945   0.306  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.493   0.882  -1.505  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.536  -0.296  -1.619  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.278  -0.692  -0.182  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.160  -0.995   0.091  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.713  -1.562  -1.149  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.010  -1.484  -1.438  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.510  -2.073  -2.700  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.906  -0.823  -0.499  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.203  -1.083  -0.493  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.150  -0.451   0.427  1.00  0.00           C  
HETATM   16  O2  UNL     1       6.339  -0.313   0.160  1.00  0.00           O  
HETATM   17  C15 UNL     1       4.585   0.016   1.709  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.096  -0.132   1.790  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.397   0.156   0.472  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.855   1.577   0.112  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.930   0.165   0.647  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.286   1.498   0.236  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.101   1.603   0.829  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.906   0.343   0.681  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.219  -0.217   2.026  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.336  -0.183   1.474  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.327  -1.742   1.426  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.800  -1.553   0.469  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.563   2.111   1.379  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.545   2.821  -0.321  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.925   1.844   0.223  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.297   0.818  -2.249  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.983   1.842  -1.562  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.056  -1.104  -2.203  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.630  -0.065  -2.187  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.880  -1.637  -0.027  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.171  -1.840   0.842  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.040  -2.054  -1.830  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.225  -2.892  -2.394  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.076  -1.309  -3.260  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.691  -2.522  -3.264  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.555  -1.820  -1.235  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.914   1.049   1.873  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.029  -0.615   2.512  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.720   0.616   2.518  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.759  -1.123   2.141  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.872   2.160   1.060  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.293   2.023  -0.704  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.916   1.570  -0.225  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.737   0.141   1.761  1.00  0.00           H  
HETATM   51  H26 UNL     1       0.311   1.672  -0.836  1.00  0.00           H  
HETATM   52  H27 UNL     1       0.876   2.293   0.734  1.00  0.00           H  
HETATM   53  H28 UNL     1      -1.599   2.465   0.342  1.00  0.00           H  
HETATM   54  H29 UNL     1      -1.003   1.872   1.907  1.00  0.00           H  
HETATM   55  H30 UNL     1      -1.441   0.178   2.744  1.00  0.00           H  
HETATM   56  H31 UNL     1      -2.047  -1.316   2.025  1.00  0.00           H  
HETATM   57  H32 UNL     1      -3.176   0.091   2.457  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5    6   24
CONECT    5   29   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   24   36
CONECT    9   10   21   37
CONECT   10   11   11   38
CONECT   11   12   13
CONECT   12   39   40   41
CONECT   13   14   14   19
CONECT   14   15   42
CONECT   15   16   16   17
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   20   21
CONECT   20   47   48   49
CONECT   21   22   50
CONECT   22   23   51   52
CONECT   23   24   53   54
CONECT   24   25
CONECT   25   55   56   57
END

HMDB0254406
     RDKit          3D
Medrogestone
 57 60  0  0  0  0  0  0  0  0999 V2000
   -4.8982   -0.9951    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -0.4662   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270   -1.0707   -1.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.6800   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214    1.9455    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929    0.8816   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.2960   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -0.6923   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -0.9946    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -1.5622   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.4842   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -2.0731   -2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062   -0.8232   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -1.0833   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -0.4512    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -0.3130    0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    0.0164    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.1320    1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    0.1559    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    1.5766    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.1645    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    1.4977    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    1.6027    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    0.3431    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -0.2171    2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361   -0.1826    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3267   -1.7418    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998   -1.5527    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    2.1108    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    2.8213   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248    1.8437    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    0.8177   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    1.8422   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -1.1041   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -0.0651   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -1.6371   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   -1.8404    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -2.0540   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -2.8917   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -1.3088   -3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -2.5224   -3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -1.8201   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    1.0485    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -0.6151    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    0.6163    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -1.1225    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    2.1598    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    2.0230   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160    1.5701   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    0.1406    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    1.6718   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    2.2928    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    2.4649    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032    1.8720    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    0.1780    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -1.3164    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    0.0913    2.4574 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  4  1  0
 24  8  1  0
 21  9  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Biodim brand OF medrogestone	MeSH
Colpro	MeSH
Colprone	MeSH
Medrogestone	MeSH
Medrogestone biodim brand	MeSH
Medrogestone solvay brand	MeSH
Medrogestone wyeth brand	MeSH
Prothil	MeSH
Solvay brand OF medrogestone	MeSH
Wyeth brand OF medrogestone	MeSH

Chemical Formula

C₂₃H₃₂O₂

Average Molecular Weight

340.507

Monoisotopic Molecular Weight

340.24023027

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3

InChI Key

HCFSGRMEEXUOSS-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
Oxosteroid
3-oxosteroid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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)

Source

Exogenous

Exogenous (HMDB: HMDB0254406)

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	4.35	ALOGPS
logP	4.59	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	19.18	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	102.6 m³·mol⁻¹	ChemAxon
Polarizability	40.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	214.312	30932474
DeepCCS	[M+Na]+	189.539	30932474
AllCCS	[M+H]+	185.6	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.2	32859911
AllCCS	[M+Na]+	188.9	32859911
AllCCS	[M-H]-	194.2	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	195.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	20.6322 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.21 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2980.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	621.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	250.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	256.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	493.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	791.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	909.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	82.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1697.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	558.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1685.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	590.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	483.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	322.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	625.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Medrogestone	CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C	3648.3	Standard polar	33892256
Medrogestone	CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C	2766.9	Standard non polar	33892256
Medrogestone	CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C	3056.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Medrogestone,1TMS,isomer #1	CC(=O)C1(C)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	2932.5	Semi standard non polar	33892256
Medrogestone,1TMS,isomer #1	CC(=O)C1(C)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	2837.6	Standard non polar	33892256
Medrogestone,1TMS,isomer #1	CC(=O)C1(C)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3141.4	Standard polar	33892256
Medrogestone,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C	2907.9	Semi standard non polar	33892256
Medrogestone,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C	2854.3	Standard non polar	33892256
Medrogestone,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C	3250.7	Standard polar	33892256
Medrogestone,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1(C)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	2883.3	Semi standard non polar	33892256
Medrogestone,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1(C)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	2880.4	Standard non polar	33892256
Medrogestone,2TMS,isomer #1	C=C(O[Si](C)(C)C)C1(C)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C	3269.2	Standard polar	33892256
Medrogestone,1TBDMS,isomer #1	CC(=O)C1(C)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3189.5	Semi standard non polar	33892256
Medrogestone,1TBDMS,isomer #1	CC(=O)C1(C)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3069.2	Standard non polar	33892256
Medrogestone,1TBDMS,isomer #1	CC(=O)C1(C)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3283.2	Standard polar	33892256
Medrogestone,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C	3168.7	Semi standard non polar	33892256
Medrogestone,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C	3119.0	Standard non polar	33892256
Medrogestone,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C	3396.6	Standard polar	33892256
Medrogestone,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3401.5	Semi standard non polar	33892256
Medrogestone,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3334.2	Standard non polar	33892256
Medrogestone,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3C=C(C)C4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C	3497.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Medrogestone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r6-2497000000-5b6219da58c003ea0bf7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medrogestone 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 - Medrogestone 10V, Positive-QTOF	splash10-0006-0019000000-5c7b78b3c5ef5f73003b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medrogestone 20V, Positive-QTOF	splash10-02fw-0297000000-67949901b89f936e0027	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medrogestone 40V, Positive-QTOF	splash10-0udi-4392000000-93f0a3a9023d74970ab5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medrogestone 10V, Negative-QTOF	splash10-000i-0009000000-683084a678cb68422e71	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medrogestone 20V, Negative-QTOF	splash10-000i-0019000000-26aed5d2995b9778239c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medrogestone 40V, Negative-QTOF	splash10-05fr-1069000000-318a4acb70b5b3109ba9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medrogestone 10V, Positive-QTOF	splash10-0006-0029000000-88da631dc2d815a56145	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medrogestone 20V, Positive-QTOF	splash10-002k-0493000000-f852389d9b9d8aab2d96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medrogestone 40V, Positive-QTOF	splash10-0002-2930000000-79029c59e54a533432dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medrogestone 10V, Negative-QTOF	splash10-000i-0009000000-e602c45a1f7271525832	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medrogestone 20V, Negative-QTOF	splash10-000i-0049000000-38d4c0be82fcfcaaf00c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medrogestone 40V, Negative-QTOF	splash10-000f-1096000000-aef5d271d440d2504daf	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

275903

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 Medrogestone (HMDB0254406)

MOL for HMDB0254406 (Medrogestone)

3D MOL for HMDB0254406 (Medrogestone)

3D SDF for HMDB0254406 (Medrogestone)

3D-SDF for HMDB0254406 (Medrogestone)

PDB for HMDB0254406 (Medrogestone)

3D PDB for HMDB0254406 (Medrogestone)

SMILES for HMDB0254406 (Medrogestone)

INCHI for HMDB0254406 (Medrogestone)

Structure for HMDB0254406 (Medrogestone)

3D Structure for HMDB0254406 (Medrogestone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra