Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:03:54 UTC

Update Date

2021-09-26 23:04:38 UTC

HMDB ID

HMDB0252215

Secondary Accession Numbers

None

Metabolite Identification

Common Name

21-Fluoro-16-ethyl-19-norprogesterone

Description

21-Fluoro-16-ethyl-19-norprogesterone 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 21-Fluoro-16-ethyl-19-norprogesterone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 21-fluoro-16-ethyl-19-norprogesterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 21-Fluoro-16-ethyl-19-norprogesterone 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

  Mrv1652309112112042D          

 25 28  0  0  0  0            999 V2000
    1.4323   -1.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END

HMDB0252215
     RDKit          3D
21-Fluoro-16-ethyl-19-norprogesterone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -3.6564    3.1972    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    1.8856    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.9361   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    1.4672   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    0.3847   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    0.4642   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    1.8488    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    1.7170    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.7766    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528    1.1941    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820    0.2934    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462    0.7533   -0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -1.1645    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -1.3756   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.5856    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.4519   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -1.7568   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -1.9194   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -0.8903   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -1.2877   -1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -0.3846    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355   -1.2266    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398   -0.7732    0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -2.5860    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -3.0834    1.4121 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    3.9644    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    3.6324    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608    3.0952   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    1.4050    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    2.1205    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    0.6953   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    1.6249   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    2.4528   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    0.2217   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    0.0250    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    2.3859    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    2.3825   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    1.3045    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    2.7149    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    2.2071    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789   -1.4717    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247   -1.7611   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -1.0379   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -2.4458   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -1.1975    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -0.0080   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.5793   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -1.9101   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -2.0455    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -2.9157   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -1.4800   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -0.5479   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -2.2319   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.2639    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -2.5056    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -3.2630    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 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  2  0
 22 24  1  0
 24 25  1  0
 21  3  1  0
 19  5  1  0
 16  6  1  0
 15  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
M  END

  Mrv1652309112112042D          

 25 28  0  0  0  0            999 V2000
    1.4323   -1.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252215

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C22H31FO2/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21H,3-9,11-12H2,1-2H3

> <INCHI_KEY>
XVMNSRXVKUOGOY-UHFFFAOYSA-N

> <FORMULA>
C22H31FO2

> <MOLECULAR_WEIGHT>
346.486

> <EXACT_MASS>
346.230808401

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.438570352498374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-ethyl-14-(2-fluoroacetyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.6539887700000016

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.28013253416107

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.288477177303214

> <JCHEM_PKA_STRONGEST_BASIC>
-4.727940319777027

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
97.3899

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-ethyl-14-(2-fluoroacetyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252215
     RDKit          3D
21-Fluoro-16-ethyl-19-norprogesterone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -3.6564    3.1972    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    1.8856    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.9361   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    1.4672   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    0.3847   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    0.4642   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    1.8488    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    1.7170    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.7766    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528    1.1941    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820    0.2934    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462    0.7533   -0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -1.1645    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -1.3756   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.5856    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.4519   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -1.7568   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -1.9194   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -0.8903   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -1.2877   -1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -0.3846    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355   -1.2266    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398   -0.7732    0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -2.5860    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -3.0834    1.4121 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    3.9644    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    3.6324    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608    3.0952   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    1.4050    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    2.1205    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    0.6953   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    1.6249   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    2.4528   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    0.2217   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    0.0250    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    2.3859    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    2.3825   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    1.3045    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    2.7149    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    2.2071    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789   -1.4717    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247   -1.7611   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -1.0379   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -2.4458   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -1.1975    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -0.0080   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.5793   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -1.9101   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -2.0455    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -2.9157   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -1.4800   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -0.5479   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -2.2319   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.2639    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -2.5056    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -3.2630    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 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  2  0
 22 24  1  0
 24 25  1  0
 21  3  1  0
 19  5  1  0
 16  6  1  0
 15  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.674  -3.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.851  -2.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.363  -7.289   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0       2.312  -6.868   0.000  0.00  0.00           F+0
HETATM   25  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15    6   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    5   20   25                                             
CONECT   20   19    3   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   19                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0252215
HETATM    1  C1  UNL     1      -3.656   3.197   0.416  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.172   1.886   0.979  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.728   0.936  -0.105  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.610   1.467  -0.934  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.611   0.385  -1.013  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.529   0.464  -0.048  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.027   1.849   0.212  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.190   1.717   1.204  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.218   0.777   0.703  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.453   1.194   0.604  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.482   0.293   0.116  1.00  0.00           C  
HETATM   12  O1  UNL     1       6.546   0.753  -0.380  1.00  0.00           O  
HETATM   13  C12 UNL     1       5.226  -1.165   0.226  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.841  -1.376  -0.395  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.793  -0.586   0.341  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.613  -0.452  -0.597  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.958  -1.757  -0.925  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.401  -1.919  -0.263  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.392  -0.890  -0.665  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.252  -1.288  -1.829  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.257  -0.385   0.457  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.436  -1.227   0.730  1.00  0.00           C  
HETATM   23  O2  UNL     1      -4.540  -0.773   0.483  1.00  0.00           O  
HETATM   24  C22 UNL     1      -3.389  -2.586   1.283  1.00  0.00           C  
HETATM   25  F1  UNL     1      -4.653  -3.083   1.412  1.00  0.00           F  
HETATM   26  H1  UNL     1      -2.845   3.964   0.356  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.425   3.632   1.109  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.061   3.095  -0.611  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.906   1.405   1.640  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.269   2.121   1.608  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.647   0.695  -0.715  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.025   1.625  -1.974  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.241   2.453  -0.622  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.221   0.222  -2.052  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.264   0.025   0.958  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.234   2.386   0.782  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.392   2.383  -0.664  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.744   1.304   2.146  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.598   2.715   1.440  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.753   2.207   0.877  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.179  -1.472   1.275  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.925  -1.761  -0.388  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.939  -1.038  -1.452  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.614  -2.446  -0.424  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.521  -1.198   1.230  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.994  -0.008  -1.539  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.586  -2.579  -0.534  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.851  -1.910  -2.017  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.293  -2.045   0.834  1.00  0.00           H  
HETATM   50  H25 UNL     1      -0.777  -2.916  -0.644  1.00  0.00           H  
HETATM   51  H26 UNL     1      -3.296  -1.480  -1.572  1.00  0.00           H  
HETATM   52  H27 UNL     1      -2.183  -0.548  -2.667  1.00  0.00           H  
HETATM   53  H28 UNL     1      -1.811  -2.232  -2.246  1.00  0.00           H  
HETATM   54  H29 UNL     1      -1.705  -0.264   1.407  1.00  0.00           H  
HETATM   55  H30 UNL     1      -2.973  -2.506   2.328  1.00  0.00           H  
HETATM   56  H31 UNL     1      -2.698  -3.263   0.752  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   21   31
CONECT    4    5   32   33
CONECT    5    6   19   34
CONECT    6    7   16   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   10   15
CONECT   10   11   40
CONECT   11   12   12   13
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45
CONECT   16   17   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   21
CONECT   20   51   52   53
CONECT   21   22   54
CONECT   22   23   23   24
CONECT   24   25   55   56
END

HMDB0252215
     RDKit          3D
21-Fluoro-16-ethyl-19-norprogesterone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -3.6564    3.1972    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    1.8856    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.9361   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    1.4672   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    0.3847   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    0.4642   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    1.8488    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    1.7170    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.7766    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528    1.1941    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820    0.2934    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462    0.7533   -0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -1.1645    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -1.3756   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.5856    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.4519   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -1.7568   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -1.9194   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -0.8903   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -1.2877   -1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -0.3846    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355   -1.2266    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398   -0.7732    0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -2.5860    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -3.0834    1.4121 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    3.9644    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    3.6324    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608    3.0952   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    1.4050    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    2.1205    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    0.6953   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    1.6249   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    2.4528   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    0.2217   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    0.0250    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    2.3859    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    2.3825   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    1.3045    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    2.7149    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    2.2071    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789   -1.4717    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247   -1.7611   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -1.0379   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -2.4458   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -1.1975    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -0.0080   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860   -2.5793   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -1.9101   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -2.0455    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -2.9157   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -1.4800   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -0.5479   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -2.2319   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -0.2639    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -2.5056    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -3.2630    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 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  2  0
 22 24  1  0
 24 25  1  0
 21  3  1  0
 19  5  1  0
 16  6  1  0
 15  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
21-Fluoro-16-ethyl-19-norprogesterone, 18F-labeled	HMDB
21-Fluoro-16-ethyl-19-norprogesterone	MeSH

Chemical Formula

C₂₂H₃₁FO₂

Average Molecular Weight

346.486

Monoisotopic Molecular Weight

346.230808401

IUPAC Name

13-ethyl-14-(2-fluoroacetyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

13-ethyl-14-(2-fluoroacetyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=O)CF

InChI Identifier

InChI=1S/C22H31FO2/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21H,3-9,11-12H2,1-2H3

InChI Key

XVMNSRXVKUOGOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Alpha-haloketone
Cyclic ketone
Ketone
Organic oxygen compound
Organohalogen compound
Organofluoride
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alkyl halide
Alkyl fluoride
Organic oxide
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 (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	4.13	ALOGPS
logP	4.65	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	16.29	ChemAxon
pKa (Strongest Basic)	-4.7	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	3	ChemAxon
Refractivity	97.39 m³·mol⁻¹	ChemAxon
Polarizability	39.44 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+H]+	188.947	30932474
DeepCCS	[M-H]-	186.589	30932474
DeepCCS	[M-2H]-	220.098	30932474
DeepCCS	[M+Na]+	195.403	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	183.9	32859911
AllCCS	[M+NH4]+	189.1	32859911
AllCCS	[M+Na]+	189.8	32859911
AllCCS	[M-H]-	190.3	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
21-Fluoro-16-ethyl-19-norprogesterone	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=O)CF	3795.5	Standard polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=O)CF	2785.9	Standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=O)CF	2784.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
21-Fluoro-16-ethyl-19-norprogesterone,1TMS,isomer #1	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1=C(CF)O[Si](C)(C)C	2950.0	Semi standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TMS,isomer #1	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1=C(CF)O[Si](C)(C)C	2770.4	Standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TMS,isomer #1	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1=C(CF)O[Si](C)(C)C	3274.0	Standard polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TMS,isomer #2	CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=O)CF	2880.4	Semi standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TMS,isomer #2	CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=O)CF	2757.9	Standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TMS,isomer #2	CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=O)CF	3251.6	Standard polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TMS,isomer #3	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=CF)O[Si](C)(C)C	2947.1	Semi standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TMS,isomer #3	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=CF)O[Si](C)(C)C	2810.9	Standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TMS,isomer #3	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=CF)O[Si](C)(C)C	3281.0	Standard polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,2TMS,isomer #1	CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1=C(CF)O[Si](C)(C)C	2926.8	Semi standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,2TMS,isomer #1	CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1=C(CF)O[Si](C)(C)C	2918.1	Standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,2TMS,isomer #1	CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1=C(CF)O[Si](C)(C)C	3279.8	Standard polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,2TMS,isomer #2	CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=CF)O[Si](C)(C)C	2829.5	Semi standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,2TMS,isomer #2	CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=CF)O[Si](C)(C)C	2918.8	Standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,2TMS,isomer #2	CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=CF)O[Si](C)(C)C	3297.9	Standard polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TBDMS,isomer #1	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1=C(CF)O[Si](C)(C)C(C)(C)C	3241.9	Semi standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TBDMS,isomer #1	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1=C(CF)O[Si](C)(C)C(C)(C)C	3045.5	Standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TBDMS,isomer #1	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1=C(CF)O[Si](C)(C)C(C)(C)C	3397.6	Standard polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TBDMS,isomer #2	CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=O)CF	3131.2	Semi standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TBDMS,isomer #2	CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=O)CF	2978.8	Standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TBDMS,isomer #2	CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=O)CF	3377.4	Standard polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TBDMS,isomer #3	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=CF)O[Si](C)(C)C(C)(C)C	3199.0	Semi standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TBDMS,isomer #3	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=CF)O[Si](C)(C)C(C)(C)C	3082.6	Standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,1TBDMS,isomer #3	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=CF)O[Si](C)(C)C(C)(C)C	3406.5	Standard polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,2TBDMS,isomer #1	CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1=C(CF)O[Si](C)(C)C(C)(C)C	3416.6	Semi standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,2TBDMS,isomer #1	CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1=C(CF)O[Si](C)(C)C(C)(C)C	3378.8	Standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,2TBDMS,isomer #1	CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1=C(CF)O[Si](C)(C)C(C)(C)C	3468.9	Standard polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,2TBDMS,isomer #2	CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=CF)O[Si](C)(C)C(C)(C)C	3320.3	Semi standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,2TBDMS,isomer #2	CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=CF)O[Si](C)(C)C(C)(C)C	3396.0	Standard non polar	33892256
21-Fluoro-16-ethyl-19-norprogesterone,2TBDMS,isomer #2	CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=CF)O[Si](C)(C)C(C)(C)C	3485.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Fluoro-16-ethyl-19-norprogesterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-1497000000-fa44ec09a6691e26e023	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Fluoro-16-ethyl-19-norprogesterone 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 - 21-Fluoro-16-ethyl-19-norprogesterone 10V, Positive-QTOF	splash10-0002-0009000000-5a0032e60c9268461398	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Fluoro-16-ethyl-19-norprogesterone 20V, Positive-QTOF	splash10-001j-0093000000-f48c4218da03c15c1860	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Fluoro-16-ethyl-19-norprogesterone 40V, Positive-QTOF	splash10-05bf-4930000000-de807f31662d7b248417	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Fluoro-16-ethyl-19-norprogesterone 10V, Negative-QTOF	splash10-0002-0009000000-84bbbe87c2c964b80d35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Fluoro-16-ethyl-19-norprogesterone 20V, Negative-QTOF	splash10-01p9-1095000000-089ed80f343cc412f430	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Fluoro-16-ethyl-19-norprogesterone 40V, Negative-QTOF	splash10-0abd-7397000000-b28c50cce394266a41aa	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

C00020373

Chemspider ID

10443273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14058558

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 21-Fluoro-16-ethyl-19-norprogesterone (HMDB0252215)

MOL for HMDB0252215 (21-Fluoro-16-ethyl-19-norprogesterone)

3D MOL for HMDB0252215 (21-Fluoro-16-ethyl-19-norprogesterone)

3D SDF for HMDB0252215 (21-Fluoro-16-ethyl-19-norprogesterone)

3D-SDF for HMDB0252215 (21-Fluoro-16-ethyl-19-norprogesterone)

PDB for HMDB0252215 (21-Fluoro-16-ethyl-19-norprogesterone)

3D PDB for HMDB0252215 (21-Fluoro-16-ethyl-19-norprogesterone)

SMILES for HMDB0252215 (21-Fluoro-16-ethyl-19-norprogesterone)

INCHI for HMDB0252215 (21-Fluoro-16-ethyl-19-norprogesterone)

Structure for HMDB0252215 (21-Fluoro-16-ethyl-19-norprogesterone)

3D Structure for HMDB0252215 (21-Fluoro-16-ethyl-19-norprogesterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra