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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:39:45 UTC

Update Date

2021-09-26 22:54:10 UTC

HMDB ID

HMDB0245603

Secondary Accession Numbers

None

Metabolite Identification

Common Name

21-Deoxycortisone

Description

21-Deoxycortisone 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 a significant number of articles have been published on 21-Deoxycortisone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 21-deoxycortisone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 21-Deoxycortisone 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

  Mrv1652309112100402D          

 25 28  0  0  0  0            999 V2000
    5.8799    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 24  1  0  0  0  0
  4 25  1  0  0  0  0
M  END

HMDB0245603
     RDKit          3D
21-Deoxycortisone
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.9237    1.6702    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362    0.3517    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.5581    1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.2503   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.4858   -0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -0.7155   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -0.7506   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -0.8597   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -0.3517   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    1.0506   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    1.4775   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    0.6440   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    0.6078   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -0.2235   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721    0.1456    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.5140    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -1.5635    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -0.1818    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    0.3080    1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.3740    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    0.6988    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.6079    1.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    0.6604    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -0.3458    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -1.4752    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547    1.7923   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268    1.8017    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827    2.4834    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.6360   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858   -1.6965   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -0.2615   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    0.1886   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -1.6504   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -1.9807   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -1.0220   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.7557   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    1.1165   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    2.5248   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    1.5132   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    1.1852   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -2.3542   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -1.7194    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -2.3165    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -1.7965   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -0.0120    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    1.4032    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -0.1274    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -1.3502    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    1.6825    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    0.5072    2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -2.1277    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -2.1336    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -1.0867    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24  4  1  0
 24  8  1  0
 20  9  1  0
 18 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
M  END

  Mrv1652309112100402D          

 25 28  0  0  0  0            999 V2000
    5.8799    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 24  1  0  0  0  0
  4 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245603

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3

> <INCHI_KEY>
PUKLDDOGISCFCP-UHFFFAOYSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.451

> <EXACT_MASS>
344.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.93583058650507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.4779287343333327

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.52904131916635

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.68378421247045

> <JCHEM_PKA_STRONGEST_BASIC>
-3.811901722847918

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
94.7726

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245603
     RDKit          3D
21-Deoxycortisone
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.9237    1.6702    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362    0.3517    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.5581    1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.2503   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.4858   -0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -0.7155   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -0.7506   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -0.8597   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -0.3517   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    1.0506   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    1.4775   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    0.6440   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    0.6078   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -0.2235   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721    0.1456    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.5140    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -1.5635    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -0.1818    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    0.3080    1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.3740    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    0.6988    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.6079    1.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    0.6604    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -0.3458    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -1.4752    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547    1.7923   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268    1.8017    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827    2.4834    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.6360   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858   -1.6965   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -0.2615   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    0.1886   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -1.6504   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -1.9807   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -1.0220   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.7557   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    1.1165   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    2.5248   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    1.5132   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    1.1852   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -2.3542   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -1.7194    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -2.3165    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -1.7965   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -0.0120    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    1.4032    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -0.1274    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -1.3502    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    1.6825    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    0.5072    2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -2.1277    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -2.1336    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -1.0867    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24  4  1  0
 24  8  1  0
 20  9  1  0
 18 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  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      10.976   3.524   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.453   2.075   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.445   0.898   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.826   3.340   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8   25                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    4    9   24                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   22                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   12   16   23                                             
CONECT   23   22                                                            
CONECT   24    8                                                            
CONECT   25    4                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0245603
HETATM    1  C1  UNL     1      -4.924   1.670   0.591  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.236   0.352   0.483  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.755  -0.558   1.107  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.036   0.250  -0.332  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.748   1.486  -0.893  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.217  -0.716  -1.484  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.775  -0.751  -2.015  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.995  -0.860  -0.716  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.389  -0.352  -0.806  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.538   1.051  -1.316  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.976   1.477  -1.348  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.874   0.644  -0.553  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.160   0.608  -0.873  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.106  -0.223  -0.095  1.00  0.00           C  
HETATM   15  O3  UNL     1       6.272   0.146   0.080  1.00  0.00           O  
HETATM   16  C13 UNL     1       4.593  -1.514   0.464  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.083  -1.564   0.370  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.458  -0.182   0.606  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.962   0.308   1.916  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.974  -0.374   0.610  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.224   0.699   1.316  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.767   1.608   1.917  1.00  0.00           O  
HETATM   23  C19 UNL     1      -1.242   0.660   1.289  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.840  -0.346   0.379  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.393  -1.475   1.254  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.655   1.792  -0.256  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.427   1.802   1.565  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.183   2.483   0.464  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.246   1.636  -1.748  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.586  -1.697  -1.203  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.892  -0.262  -2.241  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.641   0.189  -2.543  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.672  -1.650  -2.651  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.892  -1.981  -0.563  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.008  -1.022  -1.419  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.021   1.756  -0.705  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.155   1.116  -2.355  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.074   2.525  -0.987  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.363   1.513  -2.410  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.553   1.185  -1.712  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.969  -2.354  -0.187  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.976  -1.719   1.478  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.670  -2.317   1.050  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.845  -1.797  -0.703  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.248  -0.012   2.709  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.090   1.403   1.989  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.941  -0.127   2.214  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.697  -1.350   1.065  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.660   1.683   1.045  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.565   0.507   2.363  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.516  -2.128   1.541  1.00  0.00           H  
HETATM   52  H27 UNL     1      -3.079  -2.134   0.719  1.00  0.00           H  
HETATM   53  H28 UNL     1      -2.773  -1.087   2.220  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5    6   24
CONECT    5   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   24   34
CONECT    9   10   20   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   13   18
CONECT   13   14   40
CONECT   14   15   15   16
CONECT   16   17   41   42
CONECT   17   18   43   44
CONECT   18   19   20
CONECT   19   45   46   47
CONECT   20   21   48
CONECT   21   22   22   23
CONECT   23   24   49   50
CONECT   24   25
CONECT   25   51   52   53
END

HMDB0245603
     RDKit          3D
21-Deoxycortisone
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.9237    1.6702    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362    0.3517    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.5581    1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.2503   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.4858   -0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -0.7155   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -0.7506   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -0.8597   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -0.3517   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    1.0506   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    1.4775   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    0.6440   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    0.6078   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -0.2235   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721    0.1456    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.5140    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -1.5635    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -0.1818    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    0.3080    1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.3740    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    0.6988    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.6079    1.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    0.6604    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -0.3458    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -1.4752    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547    1.7923   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1827    2.4834    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8916   -0.2615   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    0.1886   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -1.6504   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -1.9807   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -1.0220   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.7557   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    1.1165   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    2.5248   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    1.5132   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    1.1852   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -2.3542   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -1.7194    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -2.3165    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -1.7965   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -0.0120    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    1.4032    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -0.1274    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -1.3502    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    1.6825    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    0.5072    2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -2.1277    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -2.1336    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -1.0867    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24  4  1  0
 24  8  1  0
 20  9  1  0
 18 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₄

Average Molecular Weight

344.451

Monoisotopic Molecular Weight

344.198759382

IUPAC Name

14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione

Traditional Name

14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione

CAS Registry Number

Not Available

SMILES

CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C

InChI Identifier

InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3

InChI Key

PUKLDDOGISCFCP-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
17-hydroxysteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Alpha-hydroxy ketone
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
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	2.39	ALOGPS
logP	2.48	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.77 m³·mol⁻¹	ChemAxon
Polarizability	37.94 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]-	213.153	30932474
DeepCCS	[M+Na]+	188.381	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.4	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	190.6	32859911
AllCCS	[M+Na-2H]-	190.9	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
21-Deoxycortisone	CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	3985.4	Standard polar	33892256
21-Deoxycortisone	CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	2726.6	Standard non polar	33892256
21-Deoxycortisone	CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	3088.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
21-Deoxycortisone,2TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC21C	3105.9	Semi standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC21C	2937.0	Standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC21C	3325.2	Standard polar	33892256
21-Deoxycortisone,2TMS,isomer #2	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC21C	3086.1	Semi standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #2	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC21C	2948.8	Standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #2	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC21C	3321.1	Standard polar	33892256
21-Deoxycortisone,2TMS,isomer #3	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC21C	3130.6	Semi standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #3	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC21C	2880.6	Standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #3	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC21C	3364.9	Standard polar	33892256
21-Deoxycortisone,2TMS,isomer #4	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C	3097.5	Semi standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #4	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C	2926.8	Standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #4	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C	3402.9	Standard polar	33892256
21-Deoxycortisone,2TMS,isomer #5	CC(=O)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC21C	2995.8	Semi standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #5	CC(=O)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC21C	2968.4	Standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #5	CC(=O)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC21C	3410.8	Standard polar	33892256
21-Deoxycortisone,2TMS,isomer #6	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC21C	2973.8	Semi standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #6	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC21C	2922.9	Standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #6	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC21C	3475.2	Standard polar	33892256
21-Deoxycortisone,2TMS,isomer #7	CC(=O)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC21C	2953.9	Semi standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #7	CC(=O)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC21C	2886.2	Standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #7	CC(=O)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC21C	3459.5	Standard polar	33892256
21-Deoxycortisone,2TMS,isomer #8	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC21C	2965.0	Semi standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #8	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC21C	2914.3	Standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #8	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC21C	3466.0	Standard polar	33892256
21-Deoxycortisone,2TMS,isomer #9	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC21C	2972.4	Semi standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #9	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC21C	2857.4	Standard non polar	33892256
21-Deoxycortisone,2TMS,isomer #9	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC21C	3539.9	Standard polar	33892256
21-Deoxycortisone,3TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC21C	3002.9	Semi standard non polar	33892256
21-Deoxycortisone,3TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC21C	2992.7	Standard non polar	33892256
21-Deoxycortisone,3TMS,isomer #1	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC21C	3313.4	Standard polar	33892256
21-Deoxycortisone,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC21C	2989.2	Semi standard non polar	33892256
21-Deoxycortisone,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC21C	2974.7	Standard non polar	33892256
21-Deoxycortisone,3TMS,isomer #2	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C)CC21C	3372.6	Standard polar	33892256
21-Deoxycortisone,3TMS,isomer #3	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC21C	2964.2	Semi standard non polar	33892256
21-Deoxycortisone,3TMS,isomer #3	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC21C	2923.0	Standard non polar	33892256
21-Deoxycortisone,3TMS,isomer #3	CC(=O)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC21C	3347.6	Standard polar	33892256
21-Deoxycortisone,3TMS,isomer #4	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC21C	2997.8	Semi standard non polar	33892256
21-Deoxycortisone,3TMS,isomer #4	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC21C	2973.1	Standard non polar	33892256
21-Deoxycortisone,3TMS,isomer #4	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(=O)CC21C	3374.7	Standard polar	33892256
21-Deoxycortisone,3TMS,isomer #5	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC21C	2997.9	Semi standard non polar	33892256
21-Deoxycortisone,3TMS,isomer #5	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC21C	2915.6	Standard non polar	33892256
21-Deoxycortisone,3TMS,isomer #5	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)=CC21C	3418.6	Standard polar	33892256
21-Deoxycortisone,3TMS,isomer #6	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC21C	2885.8	Semi standard non polar	33892256
21-Deoxycortisone,3TMS,isomer #6	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC21C	2981.0	Standard non polar	33892256
21-Deoxycortisone,3TMS,isomer #6	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC21C	3479.8	Standard polar	33892256
21-Deoxycortisone,3TMS,isomer #7	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC21C	2841.0	Semi standard non polar	33892256
21-Deoxycortisone,3TMS,isomer #7	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC21C	2903.8	Standard non polar	33892256
21-Deoxycortisone,3TMS,isomer #7	C=C(O[Si](C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC21C	3539.0	Standard polar	33892256
21-Deoxycortisone,4TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC21C	2923.0	Semi standard non polar	33892256
21-Deoxycortisone,4TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC21C	3030.6	Standard non polar	33892256
21-Deoxycortisone,4TMS,isomer #1	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C)CC21C	3334.7	Standard polar	33892256
21-Deoxycortisone,4TMS,isomer #2	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC21C	2867.7	Semi standard non polar	33892256
21-Deoxycortisone,4TMS,isomer #2	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC21C	2967.2	Standard non polar	33892256
21-Deoxycortisone,4TMS,isomer #2	C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)=CC21C	3386.7	Standard polar	33892256
21-Deoxycortisone,2TBDMS,isomer #1	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3592.5	Semi standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #1	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3446.8	Standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #1	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3531.7	Standard polar	33892256
21-Deoxycortisone,2TBDMS,isomer #2	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC21C	3544.2	Semi standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #2	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC21C	3415.6	Standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #2	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC21C	3526.4	Standard polar	33892256
21-Deoxycortisone,2TBDMS,isomer #3	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3592.7	Semi standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #3	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3325.0	Standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #3	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3560.6	Standard polar	33892256
21-Deoxycortisone,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C	3592.3	Semi standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C	3414.5	Standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C	3600.0	Standard polar	33892256
21-Deoxycortisone,2TBDMS,isomer #5	CC(=O)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3457.8	Semi standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #5	CC(=O)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3421.1	Standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #5	CC(=O)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3625.9	Standard polar	33892256
21-Deoxycortisone,2TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3456.2	Semi standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3418.7	Standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3682.1	Standard polar	33892256
21-Deoxycortisone,2TBDMS,isomer #7	CC(=O)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3426.1	Semi standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #7	CC(=O)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3304.6	Standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #7	CC(=O)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3677.9	Standard polar	33892256
21-Deoxycortisone,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC21C	3440.6	Semi standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC21C	3365.6	Standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC21C	3677.3	Standard polar	33892256
21-Deoxycortisone,2TBDMS,isomer #9	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3449.6	Semi standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #9	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3286.8	Standard non polar	33892256
21-Deoxycortisone,2TBDMS,isomer #9	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3748.0	Standard polar	33892256
21-Deoxycortisone,3TBDMS,isomer #1	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3657.6	Semi standard non polar	33892256
21-Deoxycortisone,3TBDMS,isomer #1	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3624.3	Standard non polar	33892256
21-Deoxycortisone,3TBDMS,isomer #1	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3551.5	Standard polar	33892256
21-Deoxycortisone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3688.8	Semi standard non polar	33892256
21-Deoxycortisone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3642.0	Standard non polar	33892256
21-Deoxycortisone,3TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3608.1	Standard polar	33892256
21-Deoxycortisone,3TBDMS,isomer #3	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3594.7	Semi standard non polar	33892256
21-Deoxycortisone,3TBDMS,isomer #3	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3492.8	Standard non polar	33892256
21-Deoxycortisone,3TBDMS,isomer #3	CC(=O)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3577.5	Standard polar	33892256
21-Deoxycortisone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC21C	3676.9	Semi standard non polar	33892256
21-Deoxycortisone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC21C	3583.0	Standard non polar	33892256
21-Deoxycortisone,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(=O)CC21C	3603.0	Standard polar	33892256
21-Deoxycortisone,3TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3693.6	Semi standard non polar	33892256
21-Deoxycortisone,3TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3498.0	Standard non polar	33892256
21-Deoxycortisone,3TBDMS,isomer #5	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3636.8	Standard polar	33892256
21-Deoxycortisone,3TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3544.5	Semi standard non polar	33892256
21-Deoxycortisone,3TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3595.5	Standard non polar	33892256
21-Deoxycortisone,3TBDMS,isomer #6	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3724.1	Standard polar	33892256
21-Deoxycortisone,3TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3518.3	Semi standard non polar	33892256
21-Deoxycortisone,3TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3456.5	Standard non polar	33892256
21-Deoxycortisone,3TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3793.6	Standard polar	33892256
21-Deoxycortisone,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3745.5	Semi standard non polar	33892256
21-Deoxycortisone,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3770.3	Standard non polar	33892256
21-Deoxycortisone,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=C(O[Si](C)(C)C(C)(C)C)CC21C	3590.2	Standard polar	33892256
21-Deoxycortisone,4TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3700.1	Semi standard non polar	33892256
21-Deoxycortisone,4TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3636.1	Standard non polar	33892256
21-Deoxycortisone,4TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)=CC21C	3628.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Deoxycortisone GC-MS (Non-derivatized) - 70eV, Positive	splash10-059f-4798000000-088a775c9c1369712a6a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Deoxycortisone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Deoxycortisone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Deoxycortisone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Deoxycortisone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Deoxycortisone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Deoxycortisone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Deoxycortisone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Deoxycortisone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Deoxycortisone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Deoxycortisone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 21-Deoxycortisone GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	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-Deoxycortisone 10V, Positive-QTOF	splash10-002b-0009000000-d807c7c5958e26a4212a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Deoxycortisone 20V, Positive-QTOF	splash10-0bvi-0926000000-a907ada1cc53ec22dba5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Deoxycortisone 40V, Positive-QTOF	splash10-0bu3-3900000000-0a30cfc7036394c27c34	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Deoxycortisone 10V, Negative-QTOF	splash10-0f6x-0009000000-d3ff1c00a3cb2095a7f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Deoxycortisone 20V, Negative-QTOF	splash10-002f-0009000000-f2e87985d054942ded28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 21-Deoxycortisone 40V, Negative-QTOF	splash10-0002-0093000000-dbe622e0702c3c175a9a	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

548180

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

21-Deoxycortisone

METLIN ID

Not Available

PubChem Compound

631300

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-Deoxycortisone (HMDB0245603)

MOL for HMDB0245603 (21-Deoxycortisone)

3D MOL for HMDB0245603 (21-Deoxycortisone)

3D SDF for HMDB0245603 (21-Deoxycortisone)

3D-SDF for HMDB0245603 (21-Deoxycortisone)

PDB for HMDB0245603 (21-Deoxycortisone)

3D PDB for HMDB0245603 (21-Deoxycortisone)

SMILES for HMDB0245603 (21-Deoxycortisone)

INCHI for HMDB0245603 (21-Deoxycortisone)

Structure for HMDB0245603 (21-Deoxycortisone)

3D Structure for HMDB0245603 (21-Deoxycortisone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra