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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:02:50 UTC

Update Date

2021-09-26 22:56:28 UTC

HMDB ID

HMDB0247029

Secondary Accession Numbers

None

Metabolite Identification

Common Name

A-Methapred

Description

14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one 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 14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). A-methapred is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically A-Methapred 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


  Mrv1533004241519242D          

 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
    2.3387    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
    2.0872    2.1096    0.0000 O   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  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 11 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

HMDB0247088
     RDKit          3D
6-Methylprednisolone
 57 60  0  0  0  0  0  0  0  0999 V2000
   -3.1119   -2.3187   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.9023   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.9795    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -0.6631   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    0.3931    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    1.5458    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    2.5885    1.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    1.0247    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -0.0846    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -1.1878    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.6893   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -0.0272   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    0.9024   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    0.4490    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    1.5744    0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -0.6114   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -1.6559   -0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.4117    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616    0.8521    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    0.6725    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    0.8707   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.8853    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916    1.8803    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936    0.6451    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665    0.6473    2.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640   -0.5746    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -0.5802    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -1.8078   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -3.4130   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -2.3158   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -2.6907    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -2.1427    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -2.8231   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -0.4992   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -0.0155    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    1.9880   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    3.2420    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.6353    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8715    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913   -2.1796    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -1.2222    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -1.0443    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -1.7748   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -0.7698   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    0.5834   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.9724   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    0.7560   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    1.4279    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -1.1835    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301   -0.5079   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.5477    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -0.0156   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.3564   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    1.5864   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    2.8881    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920    2.8487    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -1.5434    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  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
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 26 57  1  0
M  END


  Mrv1533004241519242D          

 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
    2.3387    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
    2.0872    2.1096    0.0000 O   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  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 11 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>
HMDB0247029

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/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/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3

> <INCHI_KEY>
VHRSUDSXCMQTMA-UHFFFAOYSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.477

> <EXACT_MASS>
374.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.93331248076039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.5600090206666664

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.864333590415907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584675034147896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513561321432883

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
103.04189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylprednisolone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247088
     RDKit          3D
6-Methylprednisolone
 57 60  0  0  0  0  0  0  0  0999 V2000
   -3.1119   -2.3187   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.9023   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.9795    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -0.6631   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    0.3931    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    1.5458    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    2.5885    1.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    1.0247    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -0.0846    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -1.1878    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.6893   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -0.0272   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    0.9024   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    0.4490    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    1.5744    0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -0.6114   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -1.6559   -0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.4117    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616    0.8521    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    0.6725    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    0.8707   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.8853    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916    1.8803    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936    0.6451    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665    0.6473    2.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640   -0.5746    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -0.5802    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -1.8078   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -3.4130   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -2.3158   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -2.6907    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -2.1427    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -2.8231   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -0.4992   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -0.0155    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    1.9880   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    3.2420    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.6353    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8715    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913   -2.1796    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -1.2222    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -1.0443    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -1.7748   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -0.7698   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    0.5834   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.9724   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    0.7560   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    1.4279    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -1.1835    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301   -0.5079   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.5477    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -0.0156   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.3564   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    1.5864   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    2.8881    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920    2.8487    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -1.5434    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  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
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 26 57  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         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  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+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   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
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   21                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12   14   19   20                                             
CONECT   14   13    2   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   13                                                            
CONECT   21   11                                                            
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    HMDB0247088
HETATM    1  C1  UNL     1      -3.112  -2.319  -1.394  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.598  -1.902  -0.072  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.103  -1.979   0.001  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.486  -0.663  -0.386  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.050   0.393   0.538  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.138   1.546   0.633  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.651   2.589   1.410  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.057   1.025   1.455  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.724  -0.085   0.744  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.031  -1.188   1.759  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.005  -0.689  -0.406  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.514  -0.027  -1.661  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.632   0.902  -1.255  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.026   0.449   0.149  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.502   1.574   0.801  1.00  0.00           O  
HETATM   16  C14 UNL     1       4.024  -0.611  -0.046  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.703  -1.656  -0.545  1.00  0.00           O  
HETATM   18  C15 UNL     1       5.418  -0.412   0.363  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.662   0.852   0.884  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.454   0.672   0.032  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.405   0.871  -1.500  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.077   1.885   0.534  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.192   1.880   1.218  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.894   0.645   1.536  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.966   0.647   2.189  1.00  0.00           O  
HETATM   26  C21 UNL     1      -4.264  -0.575   1.046  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.146  -0.580   0.362  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.052  -1.808  -1.715  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.419  -3.413  -1.330  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.359  -2.316  -2.216  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.009  -2.691   0.677  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.809  -2.143   1.082  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.712  -2.823  -0.611  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.809  -0.499  -1.434  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.176  -0.016   1.576  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.181   1.988  -0.308  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.099   3.242   1.504  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.616   0.635   2.418  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.690   1.872   1.758  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.991  -2.180   1.254  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.268  -1.222   2.558  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.004  -1.044   2.245  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.310  -1.775  -0.474  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.843  -0.770  -2.420  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.739   0.583  -2.160  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.357   1.972  -1.297  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.456   0.756  -1.983  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.636   1.428   1.790  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.780  -1.183   1.077  1.00  0.00           H  
HETATM   50  H23 UNL     1       6.130  -0.508  -0.509  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.786   1.548   0.196  1.00  0.00           H  
HETATM   52  H25 UNL     1      -2.601  -0.016  -2.072  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.488   1.356  -1.830  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.242   1.586  -1.740  1.00  0.00           H  
HETATM   55  H28 UNL     1      -2.630   2.888   0.342  1.00  0.00           H  
HETATM   56  H29 UNL     1      -4.592   2.849   1.553  1.00  0.00           H  
HETATM   57  H30 UNL     1      -4.752  -1.543   1.261  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    8   36
CONECT    7   37
CONECT    8    9   38   39
CONECT    9   10   11   14
CONECT   10   40   41   42
CONECT   11   12   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   16
CONECT   15   48
CONECT   16   17   17   18
CONECT   18   19   49   50
CONECT   19   51
CONECT   20   21   22   27
CONECT   21   52   53   54
CONECT   22   23   23   55
CONECT   23   24   56
CONECT   24   25   25   26
CONECT   26   27   27   57
END

HMDB0247088
     RDKit          3D
6-Methylprednisolone
 57 60  0  0  0  0  0  0  0  0999 V2000
   -3.1119   -2.3187   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.9023   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.9795    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -0.6631   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    0.3931    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    1.5458    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    2.5885    1.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    1.0247    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -0.0846    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -1.1878    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.6893   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -0.0272   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    0.9024   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    0.4490    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    1.5744    0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -0.6114   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -1.6559   -0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.4117    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616    0.8521    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    0.6725    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    0.8707   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.8853    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916    1.8803    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936    0.6451    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665    0.6473    2.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640   -0.5746    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -0.5802    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -1.8078   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -3.4130   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -2.3158   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -2.6907    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -2.1427    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -2.8231   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -0.4992   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -0.0155    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    1.9880   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    3.2420    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.6353    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8715    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913   -2.1796    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -1.2222    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -1.0443    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -1.7748   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -0.7698   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    0.5834   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.9724   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    0.7560   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    1.4279    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -1.1835    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301   -0.5079   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.5477    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -0.0156   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.3564   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    1.5864   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    2.8881    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920    2.8487    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -1.5434    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  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
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 26 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₅

Average Molecular Weight

374.477

Monoisotopic Molecular Weight

374.209324066

IUPAC Name

14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

Traditional Name

methylprednisolone

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/C22H30O5/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/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3

InChI Key

VHRSUDSXCMQTMA-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

Progestogin-skeleton
21-hydroxysteroid
20-oxosteroid
Pregnane-skeleton
3-oxo-delta-1,4-steroid
3-oxosteroid
Oxosteroid
11-hydroxysteroid
17-hydroxysteroid
Delta-1,4-steroid
Cyclic alcohol
Tertiary alcohol
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Cyclic ketone
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	2.06	ALOGPS
logP	1.56	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.04 m³·mol⁻¹	ChemAxon
Polarizability	40.93 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]-	225.337	30932474
DeepCCS	[M+Na]+	201.081	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.5	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	194.9	32859911
AllCCS	[M+Na-2H]-	195.4	32859911
AllCCS	[M+HCOO]-	196.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.3374 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.41 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
A-Methapred,1TMS,isomer #1	CC1CC2C(C(O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3443.8	Semi standard non polar	33892256
A-Methapred,1TMS,isomer #1	CC1CC2C(C(O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3269.1	Standard non polar	33892256
A-Methapred,1TMS,isomer #1	CC1CC2C(C(O)CC3(C)C2CCC3(O[Si](C)(C)C)C(=O)CO)C2(C)C=CC(=O)C=C12	3694.4	Standard polar	33892256
A-Methapred,1TMS,isomer #2	CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3444.1	Semi standard non polar	33892256
A-Methapred,1TMS,isomer #2	CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3334.8	Standard non polar	33892256
A-Methapred,1TMS,isomer #2	CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3721.0	Standard polar	33892256
A-Methapred,1TMS,isomer #3	CC1CC2C(C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3435.3	Semi standard non polar	33892256
A-Methapred,1TMS,isomer #3	CC1CC2C(C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3249.1	Standard non polar	33892256
A-Methapred,1TMS,isomer #3	CC1CC2C(C(O[Si](C)(C)C)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12	3713.9	Standard polar	33892256
A-Methapred,1TMS,isomer #4	CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3340.5	Semi standard non polar	33892256
A-Methapred,1TMS,isomer #4	CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3169.9	Standard non polar	33892256
A-Methapred,1TMS,isomer #4	CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=CO)O[Si](C)(C)C)C2(C)C=CC(=O)C=C12	3747.1	Standard polar	33892256
A-Methapred,2TMS,isomer #1	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	3378.7	Semi standard non polar	33892256
A-Methapred,2TMS,isomer #1	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	3254.8	Standard non polar	33892256
A-Methapred,2TMS,isomer #1	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	3671.9	Standard polar	33892256
A-Methapred,2TMS,isomer #2	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	3481.2	Semi standard non polar	33892256
A-Methapred,2TMS,isomer #2	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	3373.6	Standard non polar	33892256
A-Methapred,2TMS,isomer #2	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	3678.5	Standard polar	33892256
A-Methapred,2TMS,isomer #3	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	3341.2	Semi standard non polar	33892256
A-Methapred,2TMS,isomer #3	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	3238.3	Standard non polar	33892256
A-Methapred,2TMS,isomer #3	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	3704.1	Standard polar	33892256
A-Methapred,2TMS,isomer #4	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	3404.9	Semi standard non polar	33892256
A-Methapred,2TMS,isomer #4	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	3315.5	Standard non polar	33892256
A-Methapred,2TMS,isomer #4	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	3697.2	Standard polar	33892256
A-Methapred,2TMS,isomer #5	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	3360.1	Semi standard non polar	33892256
A-Methapred,2TMS,isomer #5	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	3321.4	Standard non polar	33892256
A-Methapred,2TMS,isomer #5	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	3734.6	Standard polar	33892256
A-Methapred,2TMS,isomer #6	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	3259.9	Semi standard non polar	33892256
A-Methapred,2TMS,isomer #6	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	3177.3	Standard non polar	33892256
A-Methapred,2TMS,isomer #6	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	3730.3	Standard polar	33892256
A-Methapred,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	3366.8	Semi standard non polar	33892256
A-Methapred,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	3314.1	Standard non polar	33892256
A-Methapred,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	3623.2	Standard polar	33892256
A-Methapred,3TMS,isomer #2	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	3195.0	Semi standard non polar	33892256
A-Methapred,3TMS,isomer #2	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	3207.7	Standard non polar	33892256
A-Methapred,3TMS,isomer #2	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	3656.4	Standard polar	33892256
A-Methapred,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	3325.2	Semi standard non polar	33892256
A-Methapred,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	3361.5	Standard non polar	33892256
A-Methapred,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	3669.9	Standard polar	33892256
A-Methapred,3TMS,isomer #4	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	3223.2	Semi standard non polar	33892256
A-Methapred,3TMS,isomer #4	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	3261.8	Standard non polar	33892256
A-Methapred,3TMS,isomer #4	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	3692.9	Standard polar	33892256
A-Methapred,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	3159.1	Semi standard non polar	33892256
A-Methapred,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	3284.4	Standard non polar	33892256
A-Methapred,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	3600.4	Standard polar	33892256
A-Methapred,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	3683.4	Semi standard non polar	33892256
A-Methapred,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	3540.1	Standard non polar	33892256
A-Methapred,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	3826.9	Standard polar	33892256
A-Methapred,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	3706.1	Semi standard non polar	33892256
A-Methapred,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	3601.8	Standard non polar	33892256
A-Methapred,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	3865.7	Standard polar	33892256
A-Methapred,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	3663.9	Semi standard non polar	33892256
A-Methapred,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	3532.5	Standard non polar	33892256
A-Methapred,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	3862.1	Standard polar	33892256
A-Methapred,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	3578.6	Semi standard non polar	33892256
A-Methapred,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	3444.6	Standard non polar	33892256
A-Methapred,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	3894.6	Standard polar	33892256
A-Methapred,2TBDMS,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)C2(C)C=CC(=O)C=C12	3868.2	Semi standard non polar	33892256
A-Methapred,2TBDMS,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)C2(C)C=CC(=O)C=C12	3780.0	Standard non polar	33892256
A-Methapred,2TBDMS,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)C2(C)C=CC(=O)C=C12	3880.2	Standard polar	33892256
A-Methapred,2TBDMS,isomer #2	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	3980.4	Semi standard non polar	33892256
A-Methapred,2TBDMS,isomer #2	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	3880.1	Standard non polar	33892256
A-Methapred,2TBDMS,isomer #2	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	Standard polar	33892256
A-Methapred,2TBDMS,isomer #3	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	3836.0	Semi standard non polar	33892256
A-Methapred,2TBDMS,isomer #3	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	3745.5	Standard non polar	33892256
A-Methapred,2TBDMS,isomer #3	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	3919.3	Standard polar	33892256
A-Methapred,2TBDMS,isomer #4	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	3907.0	Semi standard non polar	33892256
A-Methapred,2TBDMS,isomer #4	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	3831.5	Standard non polar	33892256
A-Methapred,2TBDMS,isomer #4	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	3929.9	Standard polar	33892256
A-Methapred,2TBDMS,isomer #5	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	3864.6	Semi standard non polar	33892256
A-Methapred,2TBDMS,isomer #5	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	3833.2	Standard non polar	33892256
A-Methapred,2TBDMS,isomer #5	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	3976.1	Standard polar	33892256
A-Methapred,2TBDMS,isomer #6	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	3747.0	Semi standard non polar	33892256
A-Methapred,2TBDMS,isomer #6	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	3697.4	Standard non polar	33892256
A-Methapred,2TBDMS,isomer #6	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	3964.3	Standard polar	33892256
A-Methapred,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	4066.1	Semi standard non polar	33892256
A-Methapred,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	4042.3	Standard non polar	33892256
A-Methapred,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	3864.0	Standard polar	33892256
A-Methapred,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(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3910.9	Semi standard non polar	33892256
A-Methapred,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(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3914.8	Standard non polar	33892256
A-Methapred,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(=CO)O[Si](C)(C)C(C)(C)C)C2(C)C=CC(=O)C=C12	3905.9	Standard polar	33892256
A-Methapred,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	4046.4	Semi standard non polar	33892256
A-Methapred,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	4062.2	Standard non polar	33892256
A-Methapred,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	3932.6	Standard polar	33892256
A-Methapred,3TBDMS,isomer #4	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	3926.0	Semi standard non polar	33892256
A-Methapred,3TBDMS,isomer #4	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	3980.7	Standard non polar	33892256
A-Methapred,3TBDMS,isomer #4	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	3977.6	Standard polar	33892256
A-Methapred,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	4068.9	Semi standard non polar	33892256
A-Methapred,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	4140.2	Standard non polar	33892256
A-Methapred,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	3877.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - A-Methapred GC-MS (Non-derivatized) - 70eV, Positive	splash10-053v-4987000000-a5dd51d96ff19692f8c1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - A-Methapred GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - A-Methapred 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - A-Methapred 30V, Positive-QTOF	splash10-01p9-0980000000-4b0c76e4444c9f5f6a14	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - A-Methapred 40V, Positive-QTOF	splash10-06y9-0940000000-8c533d21bf0bca671a9a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - A-Methapred 20V, Positive-QTOF	splash10-0f79-0693000000-1edd9bc885dadbdf1360	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - A-Methapred 10V, Positive-QTOF	splash10-056r-0009000000-3fc02275690aa0468a41	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - A-Methapred 50V, Positive-QTOF	splash10-0avm-1930000000-d7e7db7fd76fc6147b9d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - A-Methapred 40V, Positive-QTOF	splash10-06y9-0940000000-136d08a78f3143bc9572	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - A-Methapred 30V, Positive-QTOF	splash10-01p9-0980000000-d050927f942e2b48b127	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - A-Methapred 10V, Positive-QTOF	splash10-056r-0009000000-68092bcb8d4a9100a81a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - A-Methapred 30V, Positive-QTOF	splash10-01p9-0970000000-1a5fdb856a5a14d1a64f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - A-Methapred 20V, Positive-QTOF	splash10-0f79-0693000000-46480adc0f8e51f252f7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - A-Methapred 40V, Positive-QTOF	splash10-06y9-0940000000-b1e93c32790aa8f69f95	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - A-Methapred 50V, Positive-QTOF	splash10-0avm-1920000000-40f6d905be94d89f57b3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - A-Methapred 50V, Positive-QTOF	splash10-0avm-1930000000-ee5644a6aa4cad42b333	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - A-Methapred 20V, Positive-QTOF	splash10-0f79-0693000000-31917e3956120d71e983	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A-Methapred 10V, Positive-QTOF	splash10-056r-0009000000-44826ba30c4292d71a01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A-Methapred 20V, Positive-QTOF	splash10-004i-1923000000-fc74fa2c3028a821f0b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A-Methapred 40V, Positive-QTOF	splash10-00ba-2950000000-a8939a480e9035fdecb7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A-Methapred 10V, Negative-QTOF	splash10-0006-0009000000-07ae37c3cb5dd94c356d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A-Methapred 20V, Negative-QTOF	splash10-002f-0009000000-a22c0834c7eded727545	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - A-Methapred 40V, Negative-QTOF	splash10-03dv-3089000000-e1ffdd326a69a11d51bc	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

4016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4159

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 A-Methapred (HMDB0247029)

MOL for HMDB0247029 (A-Methapred)

3D MOL for HMDB0247029 (A-Methapred)

3D SDF for HMDB0247029 (A-Methapred)

3D-SDF for HMDB0247029 (A-Methapred)

PDB for HMDB0247029 (A-Methapred)

3D PDB for HMDB0247029 (A-Methapred)

SMILES for HMDB0247029 (A-Methapred)

INCHI for HMDB0247029 (A-Methapred)

Structure for HMDB0247029 (A-Methapred)

3D Structure for HMDB0247029 (A-Methapred)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra