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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:43:43 UTC

Update Date

2021-09-26 23:16:39 UTC

HMDB ID

HMDB0259232

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trimegestone

Description

14-(2-hydroxypropanoyl)-14,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6-dien-5-one belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. Based on a literature review very few articles have been published on 14-(2-hydroxypropanoyl)-14,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6-dien-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trimegestone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trimegestone 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

HMDB0259232
     RDKit          3D
Trimegestone
 55 58  0  0  0  0  0  0  0  0999 V2000
    5.1265   -0.4572    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    0.6643    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    1.8131    0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    0.3895   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    1.1933   -1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -0.7068   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -2.0837   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.7174   -1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    0.3540   -2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    0.6483   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    0.8360   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    2.1644    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    2.5415   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353    1.3539   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520    1.5132   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927    0.3455   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9393    0.4959   -0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377   -1.0051    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -0.8242    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.0753    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -0.2010    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -1.5104    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -1.7287    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -0.4973    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -0.0943    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -1.0442    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -0.0253    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -1.0746    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    0.8480    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.4476    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.2102   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -2.8039   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -2.2932    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -1.7168   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.4178   -2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -0.0373   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    1.2640   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.5609   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.9975   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    2.9032   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    2.0695    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    2.8879   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    3.3839    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519    2.4590   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -1.6782    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -1.4253   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -0.3157    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -1.7750    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -1.6562    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -2.3579    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -2.0813   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -2.5122    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    1.0086    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -0.3055    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -0.6616    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  6  1  0
 24 10  1  0
 21 11  1  0
 20 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
M  END


  Mrv1652309112123442D          

 25 28  0  0  0  0            999 V2000
   -0.1388   -3.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -3.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -2.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 12 22  1  0  0  0  0
  9 23  1  0  0  0  0
  5 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259232

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(=O)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3

> <INCHI_KEY>
JUNDJWOLDSCTFK-UHFFFAOYSA-N

> <FORMULA>
C22H30O3

> <MOLECULAR_WEIGHT>
342.479

> <EXACT_MASS>
342.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.54280118355317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-(2-hydroxypropanoyl)-14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.7068504730000003

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.07076739143706

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.697683582277396

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3684080944392614

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
99.51069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2-hydroxypropanoyl)-14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259232
     RDKit          3D
Trimegestone
 55 58  0  0  0  0  0  0  0  0999 V2000
    5.1265   -0.4572    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    0.6643    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    1.8131    0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    0.3895   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    1.1933   -1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -0.7068   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -2.0837   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.7174   -1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    0.3540   -2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    0.6483   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    0.8360   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    2.1644    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    2.5415   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353    1.3539   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520    1.5132   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927    0.3455   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9393    0.4959   -0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377   -1.0051    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -0.8242    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.0753    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -0.2010    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -1.5104    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -1.7287    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -0.4973    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -0.0943    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -1.0442    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -0.0253    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -1.0746    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    0.8480    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.4476    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.2102   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -2.8039   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -2.2932    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -1.7168   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.4178   -2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -0.0373   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    1.2640   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.5609   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.9975   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    2.9032   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    2.0695    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    2.8879   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    3.3839    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519    2.4590   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -1.6782    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -1.4253   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -0.3157    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -1.7750    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -1.6562    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -2.3579    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -2.0813   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -2.5122    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    1.0086    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -0.3055    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -0.6616    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  6  1  0
 24 10  1  0
 21 11  1  0
 20 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  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      -0.259  -7.243   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.782  -5.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.210  -4.618   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.313  -3.169   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.838  -3.353   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.298  -5.524   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9   24                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8    5   10   23                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    8   12                                                  
CONECT   23    9                                                            
CONECT   24    5                                                            
CONECT   25    2                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0259232
HETATM    1  C1  UNL     1       5.126  -0.457   1.204  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.139   0.664   0.882  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.938   1.813   0.655  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.310   0.389  -0.296  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.456   1.193  -1.241  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.350  -0.707  -0.467  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.942  -2.084  -0.249  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.963  -0.717  -1.969  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.938   0.354  -2.046  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.478   0.648  -0.636  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.981   0.836  -0.597  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.259   2.164   0.125  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.671   2.541  -0.254  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.535   1.354  -0.043  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.852   1.513  -0.273  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.693   0.345  -0.065  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.939   0.496  -0.114  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.138  -1.005   0.202  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.936  -0.824   1.100  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.004   0.075   0.390  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.735  -0.201   0.122  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.207  -1.510   0.561  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.189  -1.729   0.062  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.021  -0.497   0.187  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.088  -0.094   1.639  1.00  0.00           C  
HETATM   26  H1  UNL     1       4.802  -1.044   2.092  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.123  -0.025   1.522  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.357  -1.075   0.318  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.592   0.848   1.810  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.885   2.448   1.399  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.743  -2.210  -1.011  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.142  -2.804  -0.599  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.265  -2.293   0.766  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.631  -1.717  -2.241  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.889  -0.418  -2.525  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.079  -0.037  -2.663  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.287   1.264  -2.566  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.046   1.561  -0.301  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.398   0.998  -1.633  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.528   2.903  -0.280  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.189   2.070   1.206  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.732   2.888  -1.321  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.049   3.384   0.358  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.252   2.459  -0.595  1.00  0.00           H  
HETATM   45  H20 UNL     1      -5.892  -1.678   0.629  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.830  -1.425  -0.783  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.282  -0.316   2.022  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.485  -1.775   1.414  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.306  -1.656   1.669  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.813  -2.358   0.099  1.00  0.00           H  
HETATM   51  H26 UNL     1       0.110  -2.081  -0.992  1.00  0.00           H  
HETATM   52  H27 UNL     1       0.629  -2.512   0.720  1.00  0.00           H  
HETATM   53  H28 UNL     1       1.268   1.009   1.750  1.00  0.00           H  
HETATM   54  H29 UNL     1       0.079  -0.305   2.091  1.00  0.00           H  
HETATM   55  H30 UNL     1       1.837  -0.662   2.221  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30
CONECT    4    5    5    6
CONECT    6    7    8   24
CONECT    7   31   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   24   38
CONECT   11   12   21   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   15   20
CONECT   15   16   44
CONECT   16   17   17   18
CONECT   18   19   45   46
CONECT   19   20   47   48
CONECT   20   21   21
CONECT   21   22
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   25
CONECT   25   53   54   55
END

HMDB0259232
     RDKit          3D
Trimegestone
 55 58  0  0  0  0  0  0  0  0999 V2000
    5.1265   -0.4572    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    0.6643    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    1.8131    0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    0.3895   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    1.1933   -1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -0.7068   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -2.0837   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.7174   -1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    0.3540   -2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    0.6483   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    0.8360   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    2.1644    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    2.5415   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353    1.3539   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520    1.5132   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927    0.3455   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9393    0.4959   -0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377   -1.0051    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -0.8242    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.0753    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -0.2010    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -1.5104    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -1.7287    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -0.4973    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -0.0943    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -1.0442    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -0.0253    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -1.0746    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    0.8480    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.4476    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.2102   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -2.8039   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -2.2932    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -1.7168   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.4178   -2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -0.0373   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    1.2640   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.5609   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.9975   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    2.9032   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    2.0695    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    2.8879   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    3.3839    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519    2.4590   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -1.6782    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -1.4253   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -0.3157    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -1.7750    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -1.6562    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -2.3579    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -2.0813   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -2.5122    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    1.0086    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -0.3055    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -0.6616    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  6  1  0
 24 10  1  0
 21 11  1  0
 20 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₃

Average Molecular Weight

342.479

Monoisotopic Molecular Weight

342.219494826

IUPAC Name

14-(2-hydroxypropanoyl)-14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

Traditional Name

14-(2-hydroxypropanoyl)-14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

CAS Registry Number

Not Available

SMILES

CC(O)C(=O)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC12C

InChI Identifier

InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3

InChI Key

JUNDJWOLDSCTFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

20-oxosteroids

Alternative Parents

Substituents

20-oxosteroid
3-oxosteroid
Cyclohexenone
Acyloin
Alpha-hydroxy ketone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.18	ALOGPS
logP	3.71	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.7	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.51 m³·mol⁻¹	ChemAxon
Polarizability	39.54 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]-	216.693	30932474
DeepCCS	[M+Na]+	191.921	30932474
AllCCS	[M+H]+	187.6	32859911
AllCCS	[M+H-H2O]+	184.8	32859911
AllCCS	[M+NH4]+	190.1	32859911
AllCCS	[M+Na]+	190.8	32859911
AllCCS	[M-H]-	192.1	32859911
AllCCS	[M+Na-2H]-	192.6	32859911
AllCCS	[M+HCOO]-	193.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trimegestone	CC(O)C(=O)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC12C	4280.1	Standard polar	33892256
Trimegestone	CC(O)C(=O)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC12C	2857.7	Standard non polar	33892256
Trimegestone	CC(O)C(=O)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC12C	3145.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trimegestone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC21C	3137.8	Semi standard non polar	33892256
Trimegestone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC21C	3107.9	Standard non polar	33892256
Trimegestone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC21C	3311.9	Standard polar	33892256
Trimegestone,2TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3CCC21C	3179.9	Semi standard non polar	33892256
Trimegestone,2TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3CCC21C	3143.1	Standard non polar	33892256
Trimegestone,2TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3CCC21C	3334.3	Standard polar	33892256
Trimegestone,2TMS,isomer #3	CC(O)=C(O[Si](C)(C)C)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3CCC21C	3090.7	Semi standard non polar	33892256
Trimegestone,2TMS,isomer #3	CC(O)=C(O[Si](C)(C)C)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3CCC21C	3094.4	Standard non polar	33892256
Trimegestone,2TMS,isomer #3	CC(O)=C(O[Si](C)(C)C)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3CCC21C	3376.8	Standard polar	33892256
Trimegestone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3CCC21C	3167.4	Semi standard non polar	33892256
Trimegestone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3CCC21C	3213.8	Standard non polar	33892256
Trimegestone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4=C3CCC21C	3305.6	Standard polar	33892256
Trimegestone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC21C	3621.7	Semi standard non polar	33892256
Trimegestone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC21C	3656.0	Standard non polar	33892256
Trimegestone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC21C	3547.9	Standard polar	33892256
Trimegestone,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(=O)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3CCC21C	3656.8	Semi standard non polar	33892256
Trimegestone,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(=O)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3CCC21C	3673.2	Standard non polar	33892256
Trimegestone,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(=O)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3CCC21C	3553.5	Standard polar	33892256
Trimegestone,2TBDMS,isomer #3	CC(O)=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3CCC21C	3586.4	Semi standard non polar	33892256
Trimegestone,2TBDMS,isomer #3	CC(O)=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3CCC21C	3609.8	Standard non polar	33892256
Trimegestone,2TBDMS,isomer #3	CC(O)=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3CCC21C	3604.8	Standard polar	33892256
Trimegestone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3CCC21C	3857.0	Semi standard non polar	33892256
Trimegestone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3CCC21C	3952.8	Standard non polar	33892256
Trimegestone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1(C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3CCC21C	3578.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Trimegestone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00vj-5594000000-4b2ddff7ee65f4d661ec	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimegestone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimegestone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimegestone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimegestone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimegestone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimegestone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimegestone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	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

15871884

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14682214

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 Trimegestone (HMDB0259232)

MOL for HMDB0259232 (Trimegestone)

3D MOL for HMDB0259232 (Trimegestone)

3D SDF for HMDB0259232 (Trimegestone)

3D-SDF for HMDB0259232 (Trimegestone)

PDB for HMDB0259232 (Trimegestone)

3D PDB for HMDB0259232 (Trimegestone)

SMILES for HMDB0259232 (Trimegestone)

INCHI for HMDB0259232 (Trimegestone)

Structure for HMDB0259232 (Trimegestone)

3D Structure for HMDB0259232 (Trimegestone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra