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

2021-09-10 21:31:36 UTC

Update Date

2021-09-26 22:52:02 UTC

HMDB ID

HMDB0244363

Secondary Accession Numbers

None

Metabolite Identification

Common Name

11-Ketoprogesterone

Description

14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,17-dione belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review very few articles have been published on 14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,17-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 11-ketoprogesterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 11-Ketoprogesterone 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

HMDB0244363
     RDKit          3D
11-Ketoprogesterone
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.7331    0.2622   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252   -0.1811    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -0.7261    1.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -0.0153    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    1.4278    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    1.4740    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    0.3248   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -0.1357   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    1.0156   -1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.5420   -2.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    0.4766   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    1.0732   -0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190    0.9476    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539    0.8671    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    0.9186    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    0.5868    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -0.2675    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -1.4218    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -0.8678   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -1.3993    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -1.9638    1.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -1.2775    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -0.7478    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -1.8365   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197   -0.4354   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474    0.3050   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.2641   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.3564    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.8254    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    2.0143    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    2.4686    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    1.4155    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    0.5860   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -0.8316   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    1.2435   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    1.9390   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    1.2231   -3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -0.4989   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    1.6280   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    1.9250    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    0.1998    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.5617    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    0.0966    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -1.4894    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -2.4111    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -1.3714   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -1.8448   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -2.3194    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.7041    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -2.7255   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -1.5960   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -2.1877   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23  4  1  0
 23  7  1  0
 19  8  1  0
 17 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  END


  Mrv1533004251509032D          

 24 27  0  0  0  0            999 V2000
    1.7447   -3.0280    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
    3.0683   -2.4895    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
    6.0489   -2.8566    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
    5.7686   -3.6325    0.0000 O   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
    3.5330   -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  2  0  0  0  0
  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244363

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3

> <INCHI_KEY>
WKAVAGKRWFGIEA-UHFFFAOYSA-N

> <FORMULA>
C21H28O3

> <MOLECULAR_WEIGHT>
328.452

> <EXACT_MASS>
328.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.920910530019704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,17-dione

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.225353857333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.467684883363354

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.783344760903166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.868343665349459

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
93.37259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-ketoprogesterone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244363
     RDKit          3D
11-Ketoprogesterone
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.7331    0.2622   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252   -0.1811    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -0.7261    1.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -0.0153    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    1.4278    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    1.4740    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    0.3248   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -0.1357   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    1.0156   -1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.5420   -2.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    0.4766   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    1.0732   -0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190    0.9476    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539    0.8671    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    0.9186    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    0.5868    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -0.2675    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -1.4218    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -0.8678   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -1.3993    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -1.9638    1.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -1.2775    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -0.7478    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -1.8365   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197   -0.4354   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474    0.3050   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.2641   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.3564    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.8254    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    2.0143    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    2.4686    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    1.4155    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    0.5860   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -0.8316   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    1.2435   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    1.9390   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    1.2231   -3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -0.4989   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    1.6280   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    1.9250    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    0.1998    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.5617    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    0.0966    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -1.4894    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -2.4111    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -1.3714   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -1.8448   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -2.3194    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.7041    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -2.7255   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -1.5960   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -2.1877   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23  4  1  0
 23  7  1  0
 19  8  1  0
 17 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.363  -7.289   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    8   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    4    7   24                                             
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0244363
HETATM    1  C1  UNL     1       4.733   0.262  -0.973  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.425  -0.181   0.401  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.354  -0.726   1.018  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.122  -0.015   1.050  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.682   1.428   1.138  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.268   1.474   0.536  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.316   0.325  -0.397  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.020  -0.136  -0.982  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.559   1.016  -1.751  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.925   0.542  -2.276  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.739   0.477  -1.025  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.911   1.073  -0.923  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.619   0.948   0.339  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.854   0.867   0.347  1.00  0.00           O  
HETATM   15  C13 UNL     1      -3.853   0.919   1.594  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.385   0.587   1.381  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.249  -0.268   0.164  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.244  -1.422   0.369  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.895  -0.868  -0.076  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.317  -1.399   1.168  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.042  -1.964   1.949  1.00  0.00           O  
HETATM   22  C19 UNL     1       1.095  -1.277   1.504  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.986  -0.748   0.411  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.418  -1.836  -0.521  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.320  -0.435  -1.727  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.847   0.305  -1.143  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.289   1.264  -1.159  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.216  -0.356   2.125  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.696   1.825   2.158  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.392   2.014   0.514  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.184   2.469   0.053  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.504   1.416   1.317  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.998   0.586  -1.240  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.367  -0.832  -1.823  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.096   1.244  -2.599  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.665   1.939  -1.158  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.338   1.223  -3.011  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.770  -0.499  -2.620  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.306   1.628  -1.767  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.961   1.925   2.083  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.345   0.200   2.282  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.868   1.562   1.321  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.043   0.097   2.310  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.614  -1.489   1.391  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.740  -2.411   0.159  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.094  -1.371  -0.309  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.146  -1.845  -0.644  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.471  -2.319   1.730  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.245  -0.704   2.443  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.750  -2.725  -0.316  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.234  -1.596  -1.587  1.00  0.00           H  
HETATM   52  H28 UNL     1       3.454  -2.188  -0.338  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5   23   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   23   33
CONECT    8    9   19   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   12   17
CONECT   12   13   39
CONECT   13   14   14   15
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   19
CONECT   18   44   45   46
CONECT   19   20   47
CONECT   20   21   21   22
CONECT   22   23   48   49
CONECT   23   24
CONECT   24   50   51   52
END

HMDB0244363
     RDKit          3D
11-Ketoprogesterone
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.7331    0.2622   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252   -0.1811    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -0.7261    1.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -0.0153    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    1.4278    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    1.4740    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    0.3248   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -0.1357   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    1.0156   -1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.5420   -2.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    0.4766   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    1.0732   -0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190    0.9476    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539    0.8671    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    0.9186    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    0.5868    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -0.2675    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -1.4218    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -0.8678   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -1.3993    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -1.9638    1.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -1.2775    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -0.7478    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -1.8365   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197   -0.4354   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474    0.3050   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.2641   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.3564    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.8254    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    2.0143    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    2.4686    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    1.4155    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    0.5860   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -0.8316   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    1.2435   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    1.9390   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    1.2231   -3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -0.4989   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    1.6280   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    1.9250    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    0.1998    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.5617    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    0.0966    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -1.4894    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -2.4111    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -1.3714   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -1.8448   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -2.3194    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.7041    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -2.7255   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -1.5960   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -2.1877   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23  4  1  0
 23  7  1  0
 19  8  1  0
 17 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₃

Average Molecular Weight

328.452

Monoisotopic Molecular Weight

328.203844762

IUPAC Name

14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,17-dione

Traditional Name

11-ketoprogesterone

CAS Registry Number

Not Available

SMILES

CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C

InChI Identifier

InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3

InChI Key

WKAVAGKRWFGIEA-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
11-oxosteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Ketone
Cyclic ketone
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
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)

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	2.72	ALOGPS
logP	3.23	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	18.78	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.37 m³·mol⁻¹	ChemAxon
Polarizability	36.92 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]-	209.075	30932474
DeepCCS	[M+Na]+	184.302	30932474
AllCCS	[M+H]+	181.6	32859911
AllCCS	[M+H-H2O]+	178.7	32859911
AllCCS	[M+NH4]+	184.3	32859911
AllCCS	[M+Na]+	185.1	32859911
AllCCS	[M-H]-	188.5	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	189.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-Ketoprogesterone	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	3673.7	Standard polar	33892256
11-Ketoprogesterone	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	2776.6	Standard non polar	33892256
11-Ketoprogesterone	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	3034.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-Ketoprogesterone,1TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	3075.2	Semi standard non polar	33892256
11-Ketoprogesterone,1TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	2857.3	Standard non polar	33892256
11-Ketoprogesterone,1TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	3233.7	Standard polar	33892256
11-Ketoprogesterone,1TMS,isomer #2	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3052.1	Semi standard non polar	33892256
11-Ketoprogesterone,1TMS,isomer #2	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	2818.4	Standard non polar	33892256
11-Ketoprogesterone,1TMS,isomer #2	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3233.1	Standard polar	33892256
11-Ketoprogesterone,1TMS,isomer #3	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC12C	3001.6	Semi standard non polar	33892256
11-Ketoprogesterone,1TMS,isomer #3	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC12C	2812.8	Standard non polar	33892256
11-Ketoprogesterone,1TMS,isomer #3	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC12C	3229.4	Standard polar	33892256
11-Ketoprogesterone,1TMS,isomer #4	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3048.4	Semi standard non polar	33892256
11-Ketoprogesterone,1TMS,isomer #4	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	2746.3	Standard non polar	33892256
11-Ketoprogesterone,1TMS,isomer #4	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3267.3	Standard polar	33892256
11-Ketoprogesterone,1TMS,isomer #5	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	3032.2	Semi standard non polar	33892256
11-Ketoprogesterone,1TMS,isomer #5	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	2833.5	Standard non polar	33892256
11-Ketoprogesterone,1TMS,isomer #5	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	3316.5	Standard polar	33892256
11-Ketoprogesterone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3031.6	Semi standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	2869.5	Standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3272.2	Standard polar	33892256
11-Ketoprogesterone,2TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC12C	2984.6	Semi standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC12C	2898.9	Standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC12C	3271.7	Standard polar	33892256
11-Ketoprogesterone,2TMS,isomer #3	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	2980.8	Semi standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #3	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	2812.6	Standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #3	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3313.3	Standard polar	33892256
11-Ketoprogesterone,2TMS,isomer #4	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC12C	2946.6	Semi standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #4	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC12C	2874.7	Standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #4	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3272.9	Standard polar	33892256
11-Ketoprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	2963.2	Semi standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	2851.6	Standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #5	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3343.8	Standard polar	33892256
11-Ketoprogesterone,2TMS,isomer #6	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC12C	2852.3	Semi standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #6	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC12C	2806.8	Standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #6	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3300.0	Standard polar	33892256
11-Ketoprogesterone,2TMS,isomer #7	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC12C	2913.2	Semi standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #7	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC12C	2866.9	Standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #7	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC12C	3344.1	Standard polar	33892256
11-Ketoprogesterone,2TMS,isomer #8	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	2943.7	Semi standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #8	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	2796.4	Standard non polar	33892256
11-Ketoprogesterone,2TMS,isomer #8	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3382.3	Standard polar	33892256
11-Ketoprogesterone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC12C	2926.0	Semi standard non polar	33892256
11-Ketoprogesterone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC12C	2932.9	Standard non polar	33892256
11-Ketoprogesterone,3TMS,isomer #1	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3275.2	Standard polar	33892256
11-Ketoprogesterone,3TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC12C	2852.3	Semi standard non polar	33892256
11-Ketoprogesterone,3TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC12C	2870.3	Standard non polar	33892256
11-Ketoprogesterone,3TMS,isomer #2	CC(O[Si](C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3309.6	Standard polar	33892256
11-Ketoprogesterone,3TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC12C	2843.3	Semi standard non polar	33892256
11-Ketoprogesterone,3TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC12C	2934.4	Standard non polar	33892256
11-Ketoprogesterone,3TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC12C	3336.1	Standard polar	33892256
11-Ketoprogesterone,3TMS,isomer #4	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC12C	2819.5	Semi standard non polar	33892256
11-Ketoprogesterone,3TMS,isomer #4	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC12C	2871.5	Standard non polar	33892256
11-Ketoprogesterone,3TMS,isomer #4	C=C(O[Si](C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC12C	3371.4	Standard polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	3319.9	Semi standard non polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	3112.1	Standard non polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	3392.8	Standard polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #2	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3294.9	Semi standard non polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #2	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3080.7	Standard non polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #2	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3376.0	Standard polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #3	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC12C	3237.7	Semi standard non polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #3	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC12C	3044.3	Standard non polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #3	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC12C	3372.1	Standard polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #4	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3285.0	Semi standard non polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #4	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	2968.1	Standard non polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #4	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3408.8	Standard polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	3291.2	Semi standard non polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	3097.0	Standard non polar	33892256
11-Ketoprogesterone,1TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	3460.0	Standard polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3492.5	Semi standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3364.1	Standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3504.9	Standard polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC12C	3436.6	Semi standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC12C	3345.8	Standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC12C	3506.6	Standard polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3450.4	Semi standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3248.3	Standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3542.7	Standard polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #4	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3408.4	Semi standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #4	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3337.7	Standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #4	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3492.2	Standard polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3444.7	Semi standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3353.9	Standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3552.6	Standard polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #6	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3336.5	Semi standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #6	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3229.5	Standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #6	CC(=O)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3519.6	Standard polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC12C	3390.1	Semi standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC12C	3324.1	Standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC12C	3556.0	Standard polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3425.7	Semi standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3231.4	Standard non polar	33892256
11-Ketoprogesterone,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3591.6	Standard polar	33892256
11-Ketoprogesterone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3596.1	Semi standard non polar	33892256
11-Ketoprogesterone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3550.3	Standard non polar	33892256
11-Ketoprogesterone,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3551.8	Standard polar	33892256
11-Ketoprogesterone,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3498.7	Semi standard non polar	33892256
11-Ketoprogesterone,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3422.1	Standard non polar	33892256
11-Ketoprogesterone,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3579.1	Standard polar	33892256
11-Ketoprogesterone,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3513.4	Semi standard non polar	33892256
11-Ketoprogesterone,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3560.5	Standard non polar	33892256
11-Ketoprogesterone,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC12C	3578.8	Standard polar	33892256
11-Ketoprogesterone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3484.0	Semi standard non polar	33892256
11-Ketoprogesterone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3431.0	Standard non polar	33892256
11-Ketoprogesterone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC12C	3610.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Ketoprogesterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nmu-2984000000-e28644361c4995fa5390	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Ketoprogesterone 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 - 11-Ketoprogesterone 10V, Positive-QTOF	splash10-004i-0009000000-c88ed8e9f66c1bd57b63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Ketoprogesterone 20V, Positive-QTOF	splash10-01tl-2967000000-4e41f1d802c6ced2f9a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Ketoprogesterone 40V, Positive-QTOF	splash10-0006-6930000000-acdf079e189bdccfd414	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Ketoprogesterone 10V, Negative-QTOF	splash10-004i-0009000000-0e38ae3632bc33e9eaa1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Ketoprogesterone 20V, Negative-QTOF	splash10-004i-0039000000-72e523f7c56b8e96181c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Ketoprogesterone 40V, Negative-QTOF	splash10-01ox-0094000000-fc3b580f874ebc9281a9	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

547107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

630005

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 11-Ketoprogesterone (HMDB0244363)

MOL for HMDB0244363 (11-Ketoprogesterone)

3D MOL for HMDB0244363 (11-Ketoprogesterone)

3D SDF for HMDB0244363 (11-Ketoprogesterone)

3D-SDF for HMDB0244363 (11-Ketoprogesterone)

PDB for HMDB0244363 (11-Ketoprogesterone)

3D PDB for HMDB0244363 (11-Ketoprogesterone)

SMILES for HMDB0244363 (11-Ketoprogesterone)

INCHI for HMDB0244363 (11-Ketoprogesterone)

Structure for HMDB0244363 (11-Ketoprogesterone)

3D Structure for HMDB0244363 (11-Ketoprogesterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra