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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:06:16 UTC

Update Date

2021-09-26 22:56:33 UTC

HMDB ID

HMDB0247089

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Methylprednisone

Description

6-Methylprednisone belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Based on a literature review very few articles have been published on 6-Methylprednisone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-methylprednisone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Methylprednisone 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

  Mrv1652309112102062D          

 27 30  0  0  0  0            999 V2000
    1.4978   -1.6248    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
    2.5902   -0.7037    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
    3.6826    0.2174    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
    5.0168    0.1741    0.0000 C   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
    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
    1.5266    0.5577    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
    1.8069    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
    5.5484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  5  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
 11 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
  9 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END

HMDB0247650
     RDKit          3D
6alpha-Methylprednisone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.0531    1.9683    2.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475    1.6498    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.8800    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    0.3384    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.8718   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -1.1118   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -1.1505   -2.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -1.3106   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -0.3096   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    0.9490   -1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837    0.0774    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.0440    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.0516    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -0.9989   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -2.3601   -0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -0.4268   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -1.0945   -2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.8978   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    1.6464    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -0.5882   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -1.2300    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -1.2565   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -0.6030   -1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    0.8238   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106    1.4464   -2.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.4893   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    0.8525    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    1.8206    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    1.4461    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    3.0714    2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    2.5799    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.5776    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331    0.1061    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    1.1151   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -1.7813    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -1.3083   -2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -2.3472   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.0165   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    0.9684   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    1.8732   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    0.9930    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -0.8862    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -2.0411    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -1.9945    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -0.1505    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -2.9531   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    0.6976   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    1.4744   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    2.1460    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363   -1.8195    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -0.4701    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -1.8552    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -2.3134   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -1.1391   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    2.5620   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27  2  1  0
 11  4  1  0
 27 20  1  0
 14  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 26 55  1  0
M  END

  Mrv1652309112102062D          

 27 30  0  0  0  0            999 V2000
    1.4978   -1.6248    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
    2.5902   -0.7037    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
    3.6826    0.2174    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
    5.0168    0.1741    0.0000 C   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
    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
    1.5266    0.5577    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
    1.8069    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
    5.5484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  5  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
 11 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
  9 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247089

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2C3CCC(O)(C(=O)CO)C3(C)CC(=O)C2C2(C)C=CC(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,19,23,27H,5,7-8,10-11H2,1-3H3

> <INCHI_KEY>
SVYCRJXQZUCUND-UHFFFAOYSA-N

> <FORMULA>
C22H28O5

> <MOLECULAR_WEIGHT>
372.461

> <EXACT_MASS>
372.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.211179999249495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9455232743333324

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.904480709993553

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.57619885797645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329989118889941

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
102.11669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247650
     RDKit          3D
6alpha-Methylprednisone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.0531    1.9683    2.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475    1.6498    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.8800    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    0.3384    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.8718   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -1.1118   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -1.1505   -2.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -1.3106   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -0.3096   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    0.9490   -1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837    0.0774    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.0440    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.0516    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -0.9989   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -2.3601   -0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -0.4268   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -1.0945   -2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.8978   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    1.6464    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -0.5882   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -1.2300    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -1.2565   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -0.6030   -1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    0.8238   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106    1.4464   -2.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.4893   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    0.8525    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    1.8206    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    1.4461    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    3.0714    2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    2.5799    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.5776    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331    0.1061    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    1.1151   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -1.7813    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -1.3083   -2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -2.3472   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.0165   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    0.9684   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    1.8732   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    0.9930    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -0.8862    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -2.0411    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -1.9945    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -0.1505    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -2.9531   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    0.6976   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    1.4744   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    2.1460    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363   -1.8195    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -0.4701    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -1.8552    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -2.3134   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -1.1391   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    2.5620   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27  2  1  0
 11  4  1  0
 27 20  1  0
 14  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 26 55  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.796  -3.033   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.874   0.406   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       9.365   0.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.357   2.399   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.552   3.927   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.583   1.467   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.003   2.062   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.163   3.327   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   23   27                                             
CONECT    9    8    5   10   22                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    4   14                                                  
CONECT   14   13   15   20   21                                             
CONECT   15   14    2   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21   14                                                            
CONECT   22    9                                                            
CONECT   23    8   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27    8                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0247650
HETATM    1  C1  UNL     1      -3.053   1.968   2.340  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.148   1.650   1.208  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.888   0.880   1.633  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.268   0.338   0.400  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.046  -0.872  -0.096  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.550  -1.112  -1.471  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.269  -1.151  -2.449  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.894  -1.311  -1.632  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.758  -0.310  -0.894  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.934   0.949  -1.715  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.184   0.077   0.438  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.642  -1.044   1.315  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.139  -1.052   0.958  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.065  -0.999  -0.558  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.001  -2.360  -0.977  1.00  0.00           O  
HETATM   16  C14 UNL     1       4.256  -0.427  -1.168  1.00  0.00           C  
HETATM   17  O3  UNL     1       4.866  -1.095  -2.023  1.00  0.00           O  
HETATM   18  C15 UNL     1       4.862   0.898  -0.889  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.219   1.646   0.062  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.536  -0.588  -0.026  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.108  -1.230   1.255  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.203  -1.256  -1.136  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.989  -0.603  -1.958  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.246   0.824  -1.822  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.011   1.446  -2.622  1.00  0.00           O  
HETATM   26  C21 UNL     1      -3.571   1.489  -0.713  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.782   0.853   0.116  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.120   1.821   2.019  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.820   1.446   3.290  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.991   3.071   2.548  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.784   2.580   0.743  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.167   1.578   2.110  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.133   0.106   2.389  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.427   1.115  -0.407  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.867  -1.781   0.498  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.222  -1.308  -2.693  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.121  -2.347  -1.243  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.098   1.017  -2.483  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.850   0.968  -2.310  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.767   1.873  -1.096  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.700   0.993   0.799  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.482  -0.886   2.388  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.271  -2.041   0.961  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.566  -1.995   1.326  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.557  -0.151   1.404  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.775  -2.953  -0.220  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.895   0.698  -0.461  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.104   1.474  -1.826  1.00  0.00           H  
HETATM   49  H22 UNL     1       4.817   2.146   0.668  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.036  -1.819   1.027  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.423  -0.470   1.993  1.00  0.00           H  
HETATM   52  H25 UNL     1      -2.325  -1.855   1.679  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.036  -2.313  -1.271  1.00  0.00           H  
HETATM   54  H27 UNL     1      -4.478  -1.139  -2.785  1.00  0.00           H  
HETATM   55  H28 UNL     1      -3.771   2.562  -0.621  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27   31
CONECT    3    4   32   33
CONECT    4    5   11   34
CONECT    5    6   20   35
CONECT    6    7    7    8
CONECT    8    9   36   37
CONECT    9   10   11   14
CONECT   10   38   39   40
CONECT   11   12   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   16
CONECT   15   46
CONECT   16   17   17   18
CONECT   18   19   47   48
CONECT   19   49
CONECT   20   21   22   27
CONECT   21   50   51   52
CONECT   22   23   23   53
CONECT   23   24   54
CONECT   24   25   25   26
CONECT   26   27   27   55
END

HMDB0247650
     RDKit          3D
6alpha-Methylprednisone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.0531    1.9683    2.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475    1.6498    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.8800    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    0.3384    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.8718   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -1.1118   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -1.1505   -2.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -1.3106   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -0.3096   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    0.9490   -1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837    0.0774    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.0440    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.0516    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -0.9989   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -2.3601   -0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -0.4268   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -1.0945   -2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.8978   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    1.6464    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -0.5882   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -1.2300    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -1.2565   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -0.6030   -1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    0.8238   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106    1.4464   -2.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.4893   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    0.8525    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    1.8206    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    1.4461    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    3.0714    2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    2.5799    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.5776    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331    0.1061    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    1.1151   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -1.7813    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -1.3083   -2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -2.3472   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.0165   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    0.9684   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    1.8732   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    0.9930    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -0.8862    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -2.0411    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -1.9945    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -0.1505    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -2.9531   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    0.6976   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    1.4744   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    2.1460    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363   -1.8195    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -0.4701    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -1.8552    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -2.3134   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -1.1391   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    2.5620   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27  2  1  0
 11  4  1  0
 27 20  1  0
 14  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 26 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6a-Methylprednisone	HMDB
6Α-methylprednisone	HMDB

Chemical Formula

C₂₂H₂₈O₅

Average Molecular Weight

372.461

Monoisotopic Molecular Weight

372.193674002

IUPAC Name

14-hydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione

Traditional Name

14-hydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione

CAS Registry Number

Not Available

SMILES

CC1CC2C3CCC(O)(C(=O)CO)C3(C)CC(=O)C2C2(C)C=CC(=O)C=C12

InChI Identifier

InChI=1S/C22H28O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,19,23,27H,5,7-8,10-11H2,1-3H3

InChI Key

SVYCRJXQZUCUND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

21-hydroxysteroid
Progestogin-skeleton
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
17-hydroxysteroid
Oxosteroid
11-oxosteroid
Delta-1,4-steroid
Alpha-hydroxy ketone
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Organooxygen compound
Primary alcohol
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	2.24	ALOGPS
logP	1.95	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	102.12 m³·mol⁻¹	ChemAxon
Polarizability	40.21 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]-	225.678	30932474
DeepCCS	[M+Na]+	201.117	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Methylprednisone,1TMS,isomer #1	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3383.7	Semi standard non polar	33892256
6-Methylprednisone,1TMS,isomer #1	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3173.5	Standard non polar	33892256
6-Methylprednisone,1TMS,isomer #1	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3666.2	Standard polar	33892256
6-Methylprednisone,1TMS,isomer #2	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3408.3	Semi standard non polar	33892256
6-Methylprednisone,1TMS,isomer #2	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3240.9	Standard non polar	33892256
6-Methylprednisone,1TMS,isomer #2	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3687.4	Standard polar	33892256
6-Methylprednisone,1TMS,isomer #3	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3291.5	Semi standard non polar	33892256
6-Methylprednisone,1TMS,isomer #3	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3203.5	Standard non polar	33892256
6-Methylprednisone,1TMS,isomer #3	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3747.3	Standard polar	33892256
6-Methylprednisone,1TMS,isomer #4	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3309.4	Semi standard non polar	33892256
6-Methylprednisone,1TMS,isomer #4	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3064.2	Standard non polar	33892256
6-Methylprednisone,1TMS,isomer #4	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3714.2	Standard polar	33892256
6-Methylprednisone,1TMS,isomer #5	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3346.4	Semi standard non polar	33892256
6-Methylprednisone,1TMS,isomer #5	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3104.5	Standard non polar	33892256
6-Methylprednisone,1TMS,isomer #5	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3809.6	Standard polar	33892256
6-Methylprednisone,2TMS,isomer #1	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3390.8	Semi standard non polar	33892256
6-Methylprednisone,2TMS,isomer #1	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3258.4	Standard non polar	33892256
6-Methylprednisone,2TMS,isomer #1	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3649.0	Standard polar	33892256
6-Methylprednisone,2TMS,isomer #2	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3245.0	Semi standard non polar	33892256
6-Methylprednisone,2TMS,isomer #2	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3221.1	Standard non polar	33892256
6-Methylprednisone,2TMS,isomer #2	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3691.4	Standard polar	33892256
6-Methylprednisone,2TMS,isomer #3	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3267.0	Semi standard non polar	33892256
6-Methylprednisone,2TMS,isomer #3	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3148.7	Standard non polar	33892256
6-Methylprednisone,2TMS,isomer #3	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3735.1	Standard polar	33892256
6-Methylprednisone,2TMS,isomer #4	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3270.8	Semi standard non polar	33892256
6-Methylprednisone,2TMS,isomer #4	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3116.0	Standard non polar	33892256
6-Methylprednisone,2TMS,isomer #4	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3669.1	Standard polar	33892256
6-Methylprednisone,2TMS,isomer #5	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3270.9	Semi standard non polar	33892256
6-Methylprednisone,2TMS,isomer #5	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3278.0	Standard non polar	33892256
6-Methylprednisone,2TMS,isomer #5	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3722.3	Standard polar	33892256
6-Methylprednisone,2TMS,isomer #6	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3291.3	Semi standard non polar	33892256
6-Methylprednisone,2TMS,isomer #6	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3198.2	Standard non polar	33892256
6-Methylprednisone,2TMS,isomer #6	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3784.7	Standard polar	33892256
6-Methylprednisone,2TMS,isomer #7	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3283.0	Semi standard non polar	33892256
6-Methylprednisone,2TMS,isomer #7	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3189.0	Standard non polar	33892256
6-Methylprednisone,2TMS,isomer #7	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3695.9	Standard polar	33892256
6-Methylprednisone,2TMS,isomer #8	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3151.9	Semi standard non polar	33892256
6-Methylprednisone,2TMS,isomer #8	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3139.3	Standard non polar	33892256
6-Methylprednisone,2TMS,isomer #8	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3763.0	Standard polar	33892256
6-Methylprednisone,2TMS,isomer #9	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3168.4	Semi standard non polar	33892256
6-Methylprednisone,2TMS,isomer #9	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3068.7	Standard non polar	33892256
6-Methylprednisone,2TMS,isomer #9	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3818.3	Standard polar	33892256
6-Methylprednisone,3TMS,isomer #1	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3240.9	Semi standard non polar	33892256
6-Methylprednisone,3TMS,isomer #1	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3282.8	Standard non polar	33892256
6-Methylprednisone,3TMS,isomer #1	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3627.1	Standard polar	33892256
6-Methylprednisone,3TMS,isomer #2	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3245.4	Semi standard non polar	33892256
6-Methylprednisone,3TMS,isomer #2	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3219.8	Standard non polar	33892256
6-Methylprednisone,3TMS,isomer #2	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3676.7	Standard polar	33892256
6-Methylprednisone,3TMS,isomer #3	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3241.8	Semi standard non polar	33892256
6-Methylprednisone,3TMS,isomer #3	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3198.2	Standard non polar	33892256
6-Methylprednisone,3TMS,isomer #3	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3624.9	Standard polar	33892256
6-Methylprednisone,3TMS,isomer #4	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3114.0	Semi standard non polar	33892256
6-Methylprednisone,3TMS,isomer #4	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3181.0	Standard non polar	33892256
6-Methylprednisone,3TMS,isomer #4	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3665.1	Standard polar	33892256
6-Methylprednisone,3TMS,isomer #5	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3104.6	Semi standard non polar	33892256
6-Methylprednisone,3TMS,isomer #5	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3122.5	Standard non polar	33892256
6-Methylprednisone,3TMS,isomer #5	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3711.0	Standard polar	33892256
6-Methylprednisone,3TMS,isomer #6	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3129.5	Semi standard non polar	33892256
6-Methylprednisone,3TMS,isomer #6	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3233.0	Standard non polar	33892256
6-Methylprednisone,3TMS,isomer #6	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3707.0	Standard polar	33892256
6-Methylprednisone,3TMS,isomer #7	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3117.4	Semi standard non polar	33892256
6-Methylprednisone,3TMS,isomer #7	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3166.4	Standard non polar	33892256
6-Methylprednisone,3TMS,isomer #7	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3769.5	Standard polar	33892256
6-Methylprednisone,4TMS,isomer #1	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3088.1	Semi standard non polar	33892256
6-Methylprednisone,4TMS,isomer #1	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3266.0	Standard non polar	33892256
6-Methylprednisone,4TMS,isomer #1	CC1CC2C(=C(O[Si](C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3598.4	Standard polar	33892256
6-Methylprednisone,4TMS,isomer #2	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3071.0	Semi standard non polar	33892256
6-Methylprednisone,4TMS,isomer #2	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3213.0	Standard non polar	33892256
6-Methylprednisone,4TMS,isomer #2	CC1CC2C(C(O[Si](C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3649.2	Standard polar	33892256
6-Methylprednisone,1TBDMS,isomer #1	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3617.1	Semi standard non polar	33892256
6-Methylprednisone,1TBDMS,isomer #1	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3438.9	Standard non polar	33892256
6-Methylprednisone,1TBDMS,isomer #1	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3795.1	Standard polar	33892256
6-Methylprednisone,1TBDMS,isomer #2	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3669.2	Semi standard non polar	33892256
6-Methylprednisone,1TBDMS,isomer #2	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3498.0	Standard non polar	33892256
6-Methylprednisone,1TBDMS,isomer #2	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3829.4	Standard polar	33892256
6-Methylprednisone,1TBDMS,isomer #3	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3555.6	Semi standard non polar	33892256
6-Methylprednisone,1TBDMS,isomer #3	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3450.5	Standard non polar	33892256
6-Methylprednisone,1TBDMS,isomer #3	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3879.1	Standard polar	33892256
6-Methylprednisone,1TBDMS,isomer #4	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3561.6	Semi standard non polar	33892256
6-Methylprednisone,1TBDMS,isomer #4	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3333.2	Standard non polar	33892256
6-Methylprednisone,1TBDMS,isomer #4	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3858.1	Standard polar	33892256
6-Methylprednisone,1TBDMS,isomer #5	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3589.1	Semi standard non polar	33892256
6-Methylprednisone,1TBDMS,isomer #5	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3334.3	Standard non polar	33892256
6-Methylprednisone,1TBDMS,isomer #5	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3942.1	Standard polar	33892256
6-Methylprednisone,2TBDMS,isomer #1	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3894.4	Semi standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #1	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3749.2	Standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #1	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3850.7	Standard polar	33892256
6-Methylprednisone,2TBDMS,isomer #2	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3727.7	Semi standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #2	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3710.5	Standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #2	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3879.8	Standard polar	33892256
6-Methylprednisone,2TBDMS,isomer #3	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3759.6	Semi standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #3	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3612.0	Standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #3	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3923.3	Standard polar	33892256
6-Methylprednisone,2TBDMS,isomer #4	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3774.7	Semi standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #4	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3603.5	Standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #4	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3875.7	Standard polar	33892256
6-Methylprednisone,2TBDMS,isomer #5	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3764.0	Semi standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #5	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3759.3	Standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #5	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3935.3	Standard polar	33892256
6-Methylprednisone,2TBDMS,isomer #6	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3787.7	Semi standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #6	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3661.1	Standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #6	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	4003.0	Standard polar	33892256
6-Methylprednisone,2TBDMS,isomer #7	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3778.2	Semi standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #7	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3682.4	Standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #7	CC1CC2C(C(=O)CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3933.3	Standard polar	33892256
6-Methylprednisone,2TBDMS,isomer #8	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3622.6	Semi standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #8	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3626.0	Standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #8	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3976.5	Standard polar	33892256
6-Methylprednisone,2TBDMS,isomer #9	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3631.9	Semi standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #9	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3535.4	Standard non polar	33892256
6-Methylprednisone,2TBDMS,isomer #9	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	4037.6	Standard polar	33892256
6-Methylprednisone,3TBDMS,isomer #1	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3921.9	Semi standard non polar	33892256
6-Methylprednisone,3TBDMS,isomer #1	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3961.4	Standard non polar	33892256
6-Methylprednisone,3TBDMS,isomer #1	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3853.2	Standard polar	33892256
6-Methylprednisone,3TBDMS,isomer #2	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3924.4	Semi standard non polar	33892256
6-Methylprednisone,3TBDMS,isomer #2	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3860.1	Standard non polar	33892256
6-Methylprednisone,3TBDMS,isomer #2	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3895.6	Standard polar	33892256
6-Methylprednisone,3TBDMS,isomer #3	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3942.5	Semi standard non polar	33892256
6-Methylprednisone,3TBDMS,isomer #3	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3868.7	Standard non polar	33892256
6-Methylprednisone,3TBDMS,isomer #3	CC1CC2C(C(=O)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3870.7	Standard polar	33892256
6-Methylprednisone,3TBDMS,isomer #4	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3791.5	Semi standard non polar	33892256
6-Methylprednisone,3TBDMS,isomer #4	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3841.2	Standard non polar	33892256
6-Methylprednisone,3TBDMS,isomer #4	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3898.9	Standard polar	33892256
6-Methylprednisone,3TBDMS,isomer #5	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3773.5	Semi standard non polar	33892256
6-Methylprednisone,3TBDMS,isomer #5	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3753.9	Standard non polar	33892256
6-Methylprednisone,3TBDMS,isomer #5	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3942.5	Standard polar	33892256
6-Methylprednisone,3TBDMS,isomer #6	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3774.9	Semi standard non polar	33892256
6-Methylprednisone,3TBDMS,isomer #6	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3903.4	Standard non polar	33892256
6-Methylprednisone,3TBDMS,isomer #6	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3974.6	Standard polar	33892256
6-Methylprednisone,3TBDMS,isomer #7	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3764.8	Semi standard non polar	33892256
6-Methylprednisone,3TBDMS,isomer #7	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3814.4	Standard non polar	33892256
6-Methylprednisone,3TBDMS,isomer #7	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	4043.6	Standard polar	33892256
6-Methylprednisone,4TBDMS,isomer #1	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3937.0	Semi standard non polar	33892256
6-Methylprednisone,4TBDMS,isomer #1	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	4080.6	Standard non polar	33892256
6-Methylprednisone,4TBDMS,isomer #1	CC1CC2C(=C(O[Si](C)(C)C(C)(C)C)CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3856.1	Standard polar	33892256
6-Methylprednisone,4TBDMS,isomer #2	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3911.5	Semi standard non polar	33892256
6-Methylprednisone,4TBDMS,isomer #2	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3991.1	Standard non polar	33892256
6-Methylprednisone,4TBDMS,isomer #2	CC1CC2C(C(O[Si](C)(C)C(C)(C)C)=CC3(C)C2CCC3(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3908.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methylprednisone GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-5859000000-856232e4bb015e90fc13	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methylprednisone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methylprednisone 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 - 6-Methylprednisone 10V, Positive-QTOF	splash10-05fr-0009000000-eeca813f71d85b40e96e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylprednisone 20V, Positive-QTOF	splash10-00di-0924000000-8e7aad8f606e80a3842b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylprednisone 40V, Positive-QTOF	splash10-0079-5980000000-455ce4a08a4efc9c07dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylprednisone 10V, Negative-QTOF	splash10-01vx-0009000000-2873f4d0cd920201388c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylprednisone 20V, Negative-QTOF	splash10-01vx-0009000000-2b54ec17e0861cd2cbe7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylprednisone 40V, Negative-QTOF	splash10-01ot-2095000000-f875966f937ac34a6a80	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

4301189

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5126752

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 6-Methylprednisone (HMDB0247089)

MOL for HMDB0247089 (6-Methylprednisone)

3D MOL for HMDB0247089 (6-Methylprednisone)

3D SDF for HMDB0247089 (6-Methylprednisone)

3D-SDF for HMDB0247089 (6-Methylprednisone)

PDB for HMDB0247089 (6-Methylprednisone)

3D PDB for HMDB0247089 (6-Methylprednisone)

SMILES for HMDB0247089 (6-Methylprednisone)

INCHI for HMDB0247089 (6-Methylprednisone)

Structure for HMDB0247089 (6-Methylprednisone)

3D Structure for HMDB0247089 (6-Methylprednisone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra