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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:59 UTC

HMDB ID

HMDB0015462

Secondary Accession Numbers

HMDB15462

Metabolite Identification

Common Name

Paramethasone

Description

A glucocorticoid with the general properties of corticosteroids. It has been used by mouth in the treatment of all conditions in which corticosteroid therapy is indicated except adrenal-deficiency states for which its lack of sodium-retaining properties makes it less suitable than hydrocortisone with supplementary fludrocortisone. (From Martindale, The Extra Pharmacopoeia, 30th ed, p737)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

1384
  Mrv0541 02231215262D          

 32 35  0  0  1  0            999 V2000
    4.6603   -2.9528    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.4044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.4206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.8331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.4206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.6558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.0081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.8388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.1278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9130   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -0.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
 11  2  1  6  0  0  0
 15  3  1  1  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  6  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  6  0  0  0
 16 20  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  1  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0015462
     RDKit          3D
Paramethasone
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.2070   -2.6232   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -1.3048    0.4385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7300   -0.6144    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.3008    0.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5501    0.3667    0.7211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0633    0.1099    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    0.1974    2.2861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8463   -0.4717    3.4443 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -0.3996    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -1.3062    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.9477    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124   -2.8104    0.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904   -1.4483   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -0.5270   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    0.1262   -0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4060    1.5958   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    0.0338   -0.4475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8639    0.7013   -1.6501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9139    2.0564   -1.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    0.2852   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    0.4588   -0.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8167    1.8530   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -0.3622   -0.7647 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7435   -1.0449   -1.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774    0.4143   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6223    0.6049   -1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.9934    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    1.7090    0.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -3.3216   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -2.5548   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -3.1010    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -1.4271    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.1953    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -1.4249    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -1.3052   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    1.4825    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    0.8137    2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.9056    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    1.2451    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -1.6172    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083   -1.8642   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -0.2138   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721    2.2125    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    1.5934   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    1.9841   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -1.0783   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    0.2479   -2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    2.5674   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    0.9126   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.7948   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    2.0586   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    2.6228   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.1230    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -1.2366   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    1.6260    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.1553    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842    2.6603    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 23  2  1  0
 21  4  1  0
 17  5  1  0
 15  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  4 35  1  6
  5 36  1  1
  6 37  1  0
  6 38  1  0
  7 39  1  1
 10 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  6
 18 47  1  6
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
M  END

1384
  Mrv0541 02231215262D          

 32 35  0  0  1  0            999 V2000
    4.6603   -2.9528    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.4044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.4206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.8331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.4206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.6558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.0081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.8388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.1278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9130   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -0.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
 11  2  1  6  0  0  0
 15  3  1  1  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  6  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  6  0  0  0
 16 20  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  1  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015462

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1

> <INCHI_KEY>
MKPDWECBUAZOHP-AFYJWTTESA-N

> <FORMULA>
C22H29FO5

> <MOLECULAR_WEIGHT>
392.4611

> <EXACT_MASS>
392.199902243

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.839444860748365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8S,10S,11S,13R,14R,15S,17S)-8-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.298243457666665

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.835536418093941

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.44874209098261

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851477700279718

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
102.78829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paramethasone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015462
     RDKit          3D
Paramethasone
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.2070   -2.6232   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -1.3048    0.4385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7300   -0.6144    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.3008    0.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5501    0.3667    0.7211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0633    0.1099    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    0.1974    2.2861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8463   -0.4717    3.4443 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -0.3996    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -1.3062    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.9477    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124   -2.8104    0.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904   -1.4483   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -0.5270   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    0.1262   -0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4060    1.5958   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    0.0338   -0.4475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8639    0.7013   -1.6501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9139    2.0564   -1.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    0.2852   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    0.4588   -0.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8167    1.8530   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -0.3622   -0.7647 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7435   -1.0449   -1.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774    0.4143   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6223    0.6049   -1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.9934    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    1.7090    0.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -3.3216   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -2.5548   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -3.1010    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -1.4271    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.1953    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -1.4249    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -1.3052   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    1.4825    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    0.8137    2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.9056    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    1.2451    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -1.6172    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083   -1.8642   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -0.2138   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721    2.2125    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    1.5934   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    1.9841   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -1.0783   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    0.2479   -2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    2.5674   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    0.9126   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.7948   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    2.0586   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    2.6228   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.1230    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -1.2366   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    1.6260    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.1553    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842    2.6603    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 23  2  1  0
 21  4  1  0
 17  5  1  0
 15  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  4 35  1  6
  5 36  1  1
  6 37  1  0
  6 38  1  0
  7 39  1  1
 10 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  6
 18 47  1  6
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1384                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       8.699  -5.512   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0      12.369   2.690   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.384   1.525   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.496   1.498   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.179   4.562   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.080  -3.946   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.385   0.755   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.385  -0.785   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.052  -1.555   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.718  -0.785   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.842   1.224   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.842  -1.254   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.052   1.525   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.741  -0.015   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.718   0.755   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.317  -1.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.076  -3.159   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.385   2.295   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.693  -3.972   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.304  -3.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.090   2.127   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.281  -0.015   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.328  -0.026   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.889  -0.697   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.864  -4.016   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.932   3.659   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.429  -1.510   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.417  -3.181   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      11.516  -2.010   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      11.123  -2.163   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       9.785  -0.169   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.628  -4.590   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   11                                                            
CONECT    3   15                                                            
CONECT    4   21                                                            
CONECT    5   26                                                            
CONECT    6   28                                                            
CONECT    7    8   11   13   18                                             
CONECT    8    7    9   12   29                                             
CONECT    9    8   10   17   30                                             
CONECT   10    9   15   16   31                                             
CONECT   11    2    7   14   21                                             
CONECT   12    8   14                                                       
CONECT   13    7   15                                                       
CONECT   14   11   12   22                                                  
CONECT   15    3   10   13                                                  
CONECT   16   10   20   23   24                                             
CONECT   17    9   19                                                       
CONECT   18    7                                                            
CONECT   19    1   17   20   32                                             
CONECT   20   16   19   25                                                  
CONECT   21    4   11   26                                                  
CONECT   22   14                                                            
CONECT   23   16                                                            
CONECT   24   16   27                                                       
CONECT   25   20   28                                                       
CONECT   26    5   21                                                       
CONECT   27   24   28                                                       
CONECT   28    6   25   27                                                  
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   19                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0015462
HETATM    1  C1  UNL     1       2.207  -2.623  -0.029  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.731  -1.305   0.438  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.730  -0.614   1.413  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.720  -0.301   0.406  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.550   0.367   0.721  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.063   0.110   2.067  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.541   0.197   2.286  1.00  0.00           C  
HETATM    8  F1  UNL     1      -2.846  -0.472   3.444  1.00  0.00           F  
HETATM    9  C8  UNL     1      -3.284  -0.400   1.097  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.184  -1.306   1.312  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.955  -1.948   0.236  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.812  -2.810   0.438  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.590  -1.448  -1.083  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.675  -0.527  -1.274  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.900   0.126  -0.217  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.406   1.596  -0.296  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.438   0.034  -0.448  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.864   0.701  -1.650  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.914   2.056  -1.713  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.581   0.285  -1.898  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.456   0.459  -0.670  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.817   1.853  -0.388  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.727  -0.362  -0.765  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.744  -1.045  -1.985  1.00  0.00           O  
HETATM   25  C21 UNL     1       3.977   0.414  -0.660  1.00  0.00           C  
HETATM   26  O4  UNL     1       4.622   0.605  -1.709  1.00  0.00           O  
HETATM   27  C22 UNL     1       4.566   0.993   0.552  1.00  0.00           C  
HETATM   28  O5  UNL     1       5.752   1.709   0.266  1.00  0.00           O  
HETATM   29  H1  UNL     1       3.088  -3.322  -0.141  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.780  -2.555  -1.049  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.510  -3.101   0.689  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.703  -1.427   0.894  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.202   0.195   1.952  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.450  -1.425   2.120  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.484  -1.305  -0.096  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.368   1.483   0.638  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.599   0.814   2.821  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.722  -0.906   2.409  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.880   1.245   2.399  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.387  -1.617   2.349  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.108  -1.864  -1.965  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.470  -0.214  -2.341  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.972   2.213   0.504  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.512   1.593  -0.035  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.385   1.984  -1.306  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.272  -1.078  -0.642  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.417   0.248  -2.535  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.131   2.567  -0.927  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.975   0.913  -2.698  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.575  -0.795  -2.147  1.00  0.00           H  
HETATM   51  H23 UNL     1       2.842   2.059  -0.819  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.200   2.623  -0.905  1.00  0.00           H  
HETATM   53  H25 UNL     1       1.732   2.123   0.682  1.00  0.00           H  
HETATM   54  H26 UNL     1       3.689  -1.237  -2.232  1.00  0.00           H  
HETATM   55  H27 UNL     1       3.962   1.626   1.177  1.00  0.00           H  
HETATM   56  H28 UNL     1       4.944   0.155   1.227  1.00  0.00           H  
HETATM   57  H29 UNL     1       5.484   2.660   0.086  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   23   32
CONECT    3    4   33   34
CONECT    4    5   21   35
CONECT    5    6   17   36
CONECT    6    7   37   38
CONECT    7    8    9   39
CONECT    9   10   10   15
CONECT   10   11   40
CONECT   11   12   12   13
CONECT   13   14   14   41
CONECT   14   15   42
CONECT   15   16   17
CONECT   16   43   44   45
CONECT   17   18   46
CONECT   18   19   20   47
CONECT   19   48
CONECT   20   21   49   50
CONECT   21   22   23
CONECT   22   51   52   53
CONECT   23   24   25
CONECT   24   54
CONECT   25   26   26   27
CONECT   27   28   55   56
CONECT   28   57
END

HMDB0015462
     RDKit          3D
Paramethasone
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.2070   -2.6232   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -1.3048    0.4385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7300   -0.6144    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.3008    0.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5501    0.3667    0.7211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0633    0.1099    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    0.1974    2.2861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8463   -0.4717    3.4443 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -0.3996    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -1.3062    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.9477    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124   -2.8104    0.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904   -1.4483   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -0.5270   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    0.1262   -0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4060    1.5958   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    0.0338   -0.4475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8639    0.7013   -1.6501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9139    2.0564   -1.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    0.2852   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    0.4588   -0.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8167    1.8530   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -0.3622   -0.7647 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7435   -1.0449   -1.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774    0.4143   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6223    0.6049   -1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.9934    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    1.7090    0.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -3.3216   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -2.5548   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -3.1010    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -1.4271    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.1953    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -1.4249    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -1.3052   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    1.4825    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    0.8137    2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.9056    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    1.2451    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -1.6172    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083   -1.8642   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -0.2138   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721    2.2125    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    1.5934   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    1.9841   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -1.0783   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    0.2479   -2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    2.5674   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    0.9126   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.7948   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    2.0586   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    2.6228   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.1230    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -1.2366   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    1.6260    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.1553    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842    2.6603    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 23  2  1  0
 21  4  1  0
 17  5  1  0
 15  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  4 35  1  6
  5 36  1  1
  6 37  1  0
  6 38  1  0
  7 39  1  1
 10 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  6
 18 47  1  6
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dillar	Kegg

Chemical Formula

C₂₂H₂₉FO₅

Average Molecular Weight

392.4611

Monoisotopic Molecular Weight

392.199902243

IUPAC Name

(1S,2R,8S,10S,11S,13R,14R,15S,17S)-8-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

Traditional Name

paramethasone

CAS Registry Number

53-33-8

SMILES

[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C

InChI Identifier

InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1

InChI Key

MKPDWECBUAZOHP-AFYJWTTESA-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
20-oxosteroid
Pregnane-skeleton
Halo-steroid
3-oxo-delta-1,4-steroid
6-halo-steroid
3-oxosteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
17-hydroxysteroid
Delta-1,4-steroid
Cyclic alcohol
Tertiary alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Cyclic ketone
Organic oxygen compound
Organohalogen compound
Organofluoride
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Alkyl halide
Alkyl fluoride
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

fluorinated steroid (CHEBI:7922 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.14 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.45	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	102.79 m³·mol⁻¹	ChemAxon
Polarizability	40.84 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]-	222.351	30932474
DeepCCS	[M+Na]+	196.997	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	191.2	32859911
AllCCS	[M+NH4]+	196.0	32859911
AllCCS	[M+Na]+	196.7	32859911
AllCCS	[M-H]-	196.7	32859911
AllCCS	[M+Na-2H]-	197.3	32859911
AllCCS	[M+HCOO]-	198.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Paramethasone	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C	4010.7	Standard polar	33892256
Paramethasone	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C	2866.4	Standard non polar	33892256
Paramethasone	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C	3276.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Paramethasone,1TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO	3198.6	Semi standard non polar	33892256
Paramethasone,1TMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C	3188.1	Semi standard non polar	33892256
Paramethasone,1TMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO	3118.1	Semi standard non polar	33892256
Paramethasone,1TMS,isomer #4	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C	3158.8	Semi standard non polar	33892256
Paramethasone,2TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO	3112.3	Semi standard non polar	33892256
Paramethasone,2TMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3212.5	Semi standard non polar	33892256
Paramethasone,2TMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3162.8	Semi standard non polar	33892256
Paramethasone,2TMS,isomer #4	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C	3084.4	Semi standard non polar	33892256
Paramethasone,2TMS,isomer #5	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3133.2	Semi standard non polar	33892256
Paramethasone,2TMS,isomer #6	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C	3062.8	Semi standard non polar	33892256
Paramethasone,3TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3119.8	Semi standard non polar	33892256
Paramethasone,3TMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3063.8	Semi standard non polar	33892256
Paramethasone,3TMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3154.7	Semi standard non polar	33892256
Paramethasone,3TMS,isomer #4	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3021.0	Semi standard non polar	33892256
Paramethasone,4TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3045.6	Semi standard non polar	33892256
Paramethasone,4TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3211.0	Standard non polar	33892256
Paramethasone,4TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3349.0	Standard polar	33892256
Paramethasone,1TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO	3427.9	Semi standard non polar	33892256
Paramethasone,1TBDMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C(C)(C)C	3446.7	Semi standard non polar	33892256
Paramethasone,1TBDMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO	3344.4	Semi standard non polar	33892256
Paramethasone,1TBDMS,isomer #4	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C(C)(C)C	3380.7	Semi standard non polar	33892256
Paramethasone,2TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO	3556.6	Semi standard non polar	33892256
Paramethasone,2TBDMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	3684.5	Semi standard non polar	33892256
Paramethasone,2TBDMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	3611.2	Semi standard non polar	33892256
Paramethasone,2TBDMS,isomer #4	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C(C)(C)C	3568.5	Semi standard non polar	33892256
Paramethasone,2TBDMS,isomer #5	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3578.3	Semi standard non polar	33892256
Paramethasone,2TBDMS,isomer #6	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C(C)(C)C	3490.0	Semi standard non polar	33892256
Paramethasone,3TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	3788.9	Semi standard non polar	33892256
Paramethasone,3TBDMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	3725.8	Semi standard non polar	33892256
Paramethasone,3TBDMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(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	3817.1	Semi standard non polar	33892256
Paramethasone,3TBDMS,isomer #4	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3664.3	Semi standard non polar	33892256
Paramethasone,4TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(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	3900.8	Semi standard non polar	33892256
Paramethasone,4TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(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	3994.0	Standard non polar	33892256
Paramethasone,4TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(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	3594.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-4889000000-fdfca86534eb8016e0ab	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone GC-MS (3 TMS) - 70eV, Positive	splash10-002f-1502390000-63ed4deca1245ee32b50	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paramethasone 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 - Paramethasone 20V, Positive-QTOF	splash10-002r-0493000000-fc565c66ca56c86af7dd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Paramethasone 50V, Positive-QTOF	splash10-00di-0950000000-70a1aab17f76c5fcc6c7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Paramethasone 50V, Positive-QTOF	splash10-00di-0950000000-805290fb42dcaab21e37	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Paramethasone 20V, Positive-QTOF	splash10-002r-0493000000-f59b2722da7605d52005	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Paramethasone 10V, Positive-QTOF	splash10-0006-0019000000-ce7ee88fe5e0a24a530f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Paramethasone 30V, Positive-QTOF	splash10-009j-0691000000-e917de13bb16a70ebd2e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Paramethasone 40V, Positive-QTOF	splash10-00dj-0980000000-87224e28e0edacb42ab9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Paramethasone 40V, Positive-QTOF	splash10-00dj-0980000000-9d7ddf8f142daadc51b4	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paramethasone 10V, Positive-QTOF	splash10-004l-0009000000-87a9b90b000977531065	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paramethasone 20V, Positive-QTOF	splash10-056r-0019000000-ac9995fad08b5e1d4231	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paramethasone 40V, Positive-QTOF	splash10-0909-1894000000-9f47aecacec80f696ef6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paramethasone 10V, Negative-QTOF	splash10-0006-0009000000-e1202a475a6a7e15feb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paramethasone 20V, Negative-QTOF	splash10-05uu-1009000000-9b9fd8fa3406dd339206	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paramethasone 40V, Negative-QTOF	splash10-0a4i-8219000000-fb6d379fefbf897d57e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paramethasone 10V, Positive-QTOF	splash10-054o-0009000000-93e0451ac31eee1fa614	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paramethasone 20V, Positive-QTOF	splash10-014i-0119000000-b2cfd69f7dbad91e87f2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paramethasone 40V, Positive-QTOF	splash10-00xs-4696000000-5681127047816df0d527	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paramethasone 10V, Negative-QTOF	splash10-03e9-0009000000-d30df5b0b49fbf794e24	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paramethasone 20V, Negative-QTOF	splash10-001i-0009000000-69aa765ae6056cffa05b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paramethasone 40V, Negative-QTOF	splash10-0v0r-0019000000-b3b3df8822a313f2c39f	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01384	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01384	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01384

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5664

KEGG Compound ID

C07413

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Paramethasone

METLIN ID

Not Available

PubChem Compound

5875

PDB ID

Not Available

ChEBI ID

553577

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Ekins S, Bravi G, Wikel JH, Wrighton SA: Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates. J Pharmacol Exp Ther. 1999 Oct;291(1):424-33. [PubMed:10490933 ]

Showing metabocard for Paramethasone (HMDB0015462)

MOL for HMDB0015462 (Paramethasone)

3D MOL for HMDB0015462 (Paramethasone)

3D SDF for HMDB0015462 (Paramethasone)

3D-SDF for HMDB0015462 (Paramethasone)

PDB for HMDB0015462 (Paramethasone)

3D PDB for HMDB0015462 (Paramethasone)

SMILES for HMDB0015462 (Paramethasone)

INCHI for HMDB0015462 (Paramethasone)

Structure for HMDB0015462 (Paramethasone)

3D Structure for HMDB0015462 (Paramethasone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References