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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (20)transporters (5) Show 25 proteins XML

enzymes (20)transporters (5) Show 25 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:57 UTC

HMDB ID

HMDB0015364

Secondary Accession Numbers

HMDB0030049
HMDB15364
HMDB30049

Metabolite Identification

Common Name

Dexamethasone

Description

Dexamethasone is only found in individuals that have used or taken this drug. It is an anti-inflammatory 9-fluoro-glucocorticoid. Dexamethasone is a glucocorticoid agonist. It is used for its antiinflammatory or immunosuppressive properties and ability to penetrate the CNS, dexamethasone is used alone to manage cerebral edema and with tobramycin to treat corticosteroid-responsive inflammatory ocular conditions. Dexamethasone can be used in the context of congenital adrenal hyperplasia, to prevent virilisation of a female fetus. Unbound dexamethasone crosses cell membranes and binds with high affinity to specific cytoplasmic glucocorticoid receptors. This complex binds to DNA elements (glucocorticoid response elements) which results in a modification of transcription and, hence, protein synthesis in order to achieve inhibition of leukocyte infiltration at the site of inflammation, interference in the function of mediators of inflammatory response, suppression of humoral immune responses, and reduction in edema or scar tissue. The antiinflammatory actions of dexamethasone are thought to involve phospholipase A₂ inhibitory proteins, lipocortins, which control the biosynthesis of potent mediators of inflammation such as prostaglandins and leukotrienes. Dexamethasone has been shown to exhibit anesthetic, anti-microbial, appetite stimulant, muscle building and sedative functions (PMID 16571981 , 19842390 , 11563572 , 20080405 , 2898201 ). Its potency is about 20-30 times that of hydrocortisone and 4-5 times of prednisone.

Structure

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

1234
  Mrv0541 02231215202D          

 30 33  0  0  1  0            999 V2000
    4.1400   -0.1892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.0038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.2337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -1.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  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
 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
 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

HMDB0015364
     RDKit          3D
Dexamethasone
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.1861    2.7804    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    1.9022   -0.2368 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2861    1.8118   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223    0.8509   -0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7567    0.3159   -0.8571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5889    1.3531   -1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    0.6728   -2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    0.2241   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764    0.7225   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884    0.3591    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5069    0.8442    1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367   -0.6068    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -1.0898    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -0.7624    0.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8436   -2.0632   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -0.3450    0.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4052    0.6107    1.3608 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -1.4657    0.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6020   -2.6102    0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -1.0574    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -0.2868   -0.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7380   -1.1397   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    0.4831    0.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8904    0.4712    1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -0.0381   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -0.1039   -1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -0.5128    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -0.9549   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    2.1792    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    3.4749    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    3.4362    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115    2.2553   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112    1.5521   -2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    2.8121   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.2882    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -0.4956   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    1.7810   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    2.1410   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -0.2258   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786    1.3735   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714    1.4623   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -0.9152    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -1.8167    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -2.0481   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -2.9580   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -2.0388   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -1.7702    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -3.3364    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -1.9667    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -0.4471    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -1.7974   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -0.6117   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -1.8496   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    1.0153    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    0.3526    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955   -1.2523    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429   -1.9590   -0.1877 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 23  2  1  0
 21  4  1  0
 16  5  1  0
 14  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  3 33  1  0
  3 34  1  0
  4 35  1  1
  5 36  1  6
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 18 47  1  1
 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

1234
  Mrv0541 02231215202D          

 30 33  0  0  1  0            999 V2000
    4.1400   -0.1892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.0038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.2337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -1.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  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
 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
 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>
HMDB0015364

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
UREBDLICKHMUKA-CXSFZGCWSA-N

> <FORMULA>
C22H29FO5

> <MOLECULAR_WEIGHT>
392.4611

> <EXACT_MASS>
392.199902243

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.82611059655653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,13R,14R,15S,17S)-1-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>
1.93

> <JCHEM_LOGP>
1.6815696796666673

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.479946732889243

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.42373529494919

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330175673865819

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
102.49289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexamethasone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015364
     RDKit          3D
Dexamethasone
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.1861    2.7804    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    1.9022   -0.2368 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2861    1.8118   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223    0.8509   -0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7567    0.3159   -0.8571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5889    1.3531   -1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    0.6728   -2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    0.2241   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764    0.7225   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884    0.3591    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5069    0.8442    1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367   -0.6068    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -1.0898    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -0.7624    0.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8436   -2.0632   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -0.3450    0.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4052    0.6107    1.3608 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -1.4657    0.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6020   -2.6102    0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -1.0574    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -0.2868   -0.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7380   -1.1397   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    0.4831    0.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8904    0.4712    1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -0.0381   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -0.1039   -1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -0.5128    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -0.9549   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    2.1792    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    3.4749    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    3.4362    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115    2.2553   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112    1.5521   -2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    2.8121   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.2882    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -0.4956   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    1.7810   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    2.1410   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -0.2258   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786    1.3735   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714    1.4623   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -0.9152    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -1.8167    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -2.0481   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -2.9580   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -2.0388   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -1.7702    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -3.3364    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -1.9667    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -0.4471    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -1.7974   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -0.6117   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -1.8496   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    1.0153    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    0.3526    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955   -1.2523    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429   -1.9590   -0.1877 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 23  2  1  0
 21  4  1  0
 16  5  1  0
 14  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  3 33  1  0
  3 34  1  0
  4 35  1  1
  5 36  1  6
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 18 47  1  1
 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: 1234                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       7.728  -0.353   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0      12.369   1.942   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.384   0.777   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.496   0.751   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.179   3.814   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.080  -4.694   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.385   0.007   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.385  -1.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.052  -2.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.718  -1.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.842   0.477   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.842  -2.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.052   0.777   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.741  -0.763   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.718   0.007   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.317  -2.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.076  -3.907   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.385   1.547   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.693  -4.719   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.304  -3.917   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.090   1.379   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.281  -0.763   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.801  -0.862   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.889  -1.445   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.864  -4.764   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.932   2.911   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.430  -2.258   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.417  -3.929   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      11.516  -2.758   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      11.123  -2.911   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
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    1    9   15   16                                             
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   17   20                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0015364
HETATM    1  C1  UNL     1       2.186   2.780   0.933  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.552   1.902  -0.237  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.286   1.812  -1.110  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.522   0.851  -0.316  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.757   0.316  -0.857  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.589   1.353  -1.525  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.855   0.673  -2.050  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.521   0.224  -0.760  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.676   0.723  -0.441  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.388   0.359   0.779  1.00  0.00           C  
HETATM   11  O1  UNL     1      -6.507   0.844   1.081  1.00  0.00           O  
HETATM   12  C11 UNL     1      -4.737  -0.607   1.649  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.557  -1.090   1.278  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.820  -0.762   0.067  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.844  -2.063  -0.773  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.419  -0.345   0.364  1.00  0.00           C  
HETATM   17  F1  UNL     1      -1.405   0.611   1.361  1.00  0.00           F  
HETATM   18  C16 UNL     1      -0.519  -1.466   0.807  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.602  -2.610   0.038  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.902  -1.057   1.058  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.488  -0.287  -0.106  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.738  -1.140  -1.296  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.725   0.483   0.292  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.890   0.471   1.682  1.00  0.00           O  
HETATM   25  C21 UNL     1       3.976  -0.038  -0.308  1.00  0.00           C  
HETATM   26  O4  UNL     1       4.128  -0.104  -1.514  1.00  0.00           O  
HETATM   27  C22 UNL     1       5.122  -0.513   0.543  1.00  0.00           C  
HETATM   28  O5  UNL     1       6.182  -0.955  -0.243  1.00  0.00           O  
HETATM   29  H1  UNL     1       1.877   2.179   1.828  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.009   3.475   1.216  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.304   3.436   0.706  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.411   2.255  -0.805  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.511   1.552  -2.137  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.810   2.812  -1.078  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.329   1.288   0.691  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.579  -0.496  -1.585  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.007   1.781  -2.340  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.956   2.141  -0.820  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.528  -0.226  -2.596  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.479   1.373  -2.595  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.171   1.462  -1.108  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.213  -0.915   2.573  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.150  -1.817   2.020  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.866  -2.048  -1.260  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.862  -2.958  -0.148  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.138  -2.039  -1.599  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.917  -1.770   1.824  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.166  -3.336   0.531  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.499  -1.967   1.190  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.993  -0.447   1.961  1.00  0.00           H  
HETATM   51  H23 UNL     1       2.619  -1.797  -1.053  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.972  -0.612  -2.215  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.927  -1.850  -1.530  1.00  0.00           H  
HETATM   54  H26 UNL     1       3.696   1.015   1.867  1.00  0.00           H  
HETATM   55  H27 UNL     1       5.534   0.353   1.141  1.00  0.00           H  
HETATM   56  H28 UNL     1       4.795  -1.252   1.292  1.00  0.00           H  
HETATM   57  H29 UNL     1       6.243  -1.959  -0.188  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   16   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9    9   14
CONECT    9   10   41
CONECT   10   11   11   12
CONECT   12   13   13   42
CONECT   13   14   43
CONECT   14   15   16
CONECT   15   44   45   46
CONECT   16   17   18
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

HMDB0015364
     RDKit          3D
Dexamethasone
 57 60  0  0  0  0  0  0  0  0999 V2000
    2.1861    2.7804    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    1.9022   -0.2368 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2861    1.8118   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223    0.8509   -0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7567    0.3159   -0.8571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5889    1.3531   -1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    0.6728   -2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    0.2241   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764    0.7225   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884    0.3591    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5069    0.8442    1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367   -0.6068    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -1.0898    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -0.7624    0.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8436   -2.0632   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -0.3450    0.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4052    0.6107    1.3608 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -1.4657    0.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6020   -2.6102    0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -1.0574    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -0.2868   -0.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7380   -1.1397   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    0.4831    0.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8904    0.4712    1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -0.0381   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -0.1039   -1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -0.5128    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -0.9549   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    2.1792    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    3.4749    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    3.4362    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115    2.2553   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112    1.5521   -2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    2.8121   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.2882    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -0.4956   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    1.7810   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    2.1410   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -0.2258   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786    1.3735   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714    1.4623   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -0.9152    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -1.8167    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -2.0481   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -2.9580   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -2.0388   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -1.7702    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -3.3364    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -1.9667    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -0.4471    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -1.7974   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -0.6117   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -1.8496   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    1.0153    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    0.3526    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955   -1.2523    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429   -1.9590   -0.1877 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 23  2  1  0
 21  4  1  0
 16  5  1  0
 14  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  3 33  1  0
  3 34  1  0
  4 35  1  1
  5 36  1  6
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 18 47  1  1
 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
1-Dehydro-16alpha-methyl-9alpha-fluorohydrocortisone	ChEBI
16alpha-Methyl-9alpha-fluoro-1-dehydrocortisol	ChEBI
9alpha-Fluoro-16alpha-methylprednisolone	ChEBI
Decadron	ChEBI
Dexametasona	ChEBI
Dexamethasonum	ChEBI
Maxidex	Kegg
1-Dehydro-16a-methyl-9a-fluorohydrocortisone	Generator
1-Dehydro-16α-methyl-9α-fluorohydrocortisone	Generator
16a-Methyl-9a-fluoro-1-dehydrocortisol	Generator
16Α-methyl-9α-fluoro-1-dehydrocortisol	Generator
9a-Fluoro-16a-methylprednisolone	Generator
9Α-fluoro-16α-methylprednisolone	Generator
1-Dehydro-16alpha -methyl-9alpha -fluorohydrocortisone	HMDB
16-alpha-Methyl-9-alpha-fluoro-1-dehydrocortisol	HMDB
16-alpha-Methyl-9-alpha-fluoro-delta1-hydrocortisone	HMDB
16-alpha-Methyl-9-alpha-fluoroprednisolone	HMDB
16alpha -Methyl-9alpha -fluoro-1-dehydrocortisol	HMDB
16alpha -Methyl-9alpha -fluoroprednisolone	HMDB
16alpha-Methyl-9alpha-fluoroprednisolone	HMDB
9-alpha-Fluoro-16-alpha-methylprednisolone	HMDB
9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione	HMDB
9-Fluoro-11alpha -methylpregna-1,4-diene-3,20-dione	HMDB
9-Fluoro-16-methylprednisolone	HMDB
9a-Fluoro-16BETA-methylprednisolone	HMDB
9alpha -Fluoro-16alpha -methylprednisolone	HMDB
9alpha-Fluoro-16alpha-methyl-prednisolone	HMDB
Aeroseb-D	HMDB
Aeroseb-dex	HMDB
Ak dex OPH otic soln 0.1%	HMDB
alpha -Fluoro-16-alpha -methylcortisol	HMDB
Anaflogistico	HMDB
Aphtasolon	HMDB
Apo-dexamethasone	HMDB
Auxiron	HMDB
Azimycin (veterinary)	HMDB
Azium	HMDB
Azium (veterinary)	HMDB
Bisu DS	HMDB
Calonat	HMDB
Corson	HMDB
Corsone	HMDB
Cortisumman	HMDB
Decacortin	HMDB
Decaderm	HMDB
Decagel	HMDB
Decalix	HMDB
Decasone	HMDB
Decaspray	HMDB
Dectancyl	HMDB
Dekacort	HMDB
Delta1-9alpha-Fluoro-16alpha-methylcortisol	HMDB
Deltafluorene	HMDB
Dergramin	HMDB
Desadrene	HMDB
Desametasone	HMDB
Desamethasone	HMDB
Desameton	HMDB
Deseronil	HMDB
DEX	HMDB
Dex-ide	HMDB
DEXA	HMDB
Dexa mamallet	HMDB
Dexa-cortidelt	HMDB
Dexa-cortisyl	HMDB
Dexa-scheroson	HMDB
Dexa-sine	HMDB
Dexacidin	HMDB
Dexacort	HMDB
Dexacortal	HMDB
Dexacortin	HMDB
Dexadeltone	HMDB
Dexafarma	HMDB
Dexalona	HMDB
Dexametasone	HMDB
Dexameth	HMDB
Dexamethansone	HMDB
Dexamethasone acetate	HMDB
Dexamethasone alcohol	HMDB
Dexamethasone base	HMDB
Dexamethasone intensol	HMDB
Dexamethasone sodium phosphate	HMDB
Dexamethasone-omega	HMDB
Dexamethazone	HMDB
Dexapolcort	HMDB
Dexapos	HMDB
Dexaprol	HMDB
Dexason	HMDB
Dexasone	HMDB
Dexasone 0.5MG	HMDB
Dexasone 0.75MG	HMDB
Dexasone 4MG	HMDB
Dexasporin	HMDB
Dexinolon	HMDB
Dexinoral	HMDB
Dexone	HMDB
DEXONE 0.5	HMDB
DEXONE 0.75	HMDB
DEXONE 1.5	HMDB
DEXONE 4	HMDB
Dextelan	HMDB
Dezone	HMDB
Dinormon	HMDB
DXM	HMDB
DXMS	HMDB
Fluormethylprednisolone	HMDB
Fortecortin	HMDB
Gammacorten	HMDB
Hexadecadrol	HMDB
Hexadrol	HMDB
Hexadrol elixir	HMDB
HL-Dex	HMDB
Isopto-dex	HMDB
Lokalison F	HMDB
Loverine	HMDB
Luxazone	HMDB
Maxidex ont 0.1%	HMDB
Maxidex sus 0.1%	HMDB
Maxitrol	HMDB
Mediamethasone	HMDB
Methylfluorprednisolone	HMDB
Mexidex	HMDB
Mymethasone	HMDB
Naquasone (veterinary)	HMDB
Neomycin and polymyxin b sulfates and dexamethasone	HMDB
Neomycin and polymyxin b sulphates and dexamethasone	HMDB
NSC 34521	HMDB
Ocu-trol	HMDB
Oradexon	HMDB
Pet derm III	HMDB
PHL-Dexamethasone	HMDB
PMS Dexamethasone elixir 0.5mg/5ML	HMDB
PMS-Dexamethasone	HMDB
Policort	HMDB
Prednisolon F	HMDB
Prednisolone F	HMDB
Prodex	HMDB
Sandoz dexamethasone	HMDB
SK-Dexamethasone	HMDB
Spoloven	HMDB
Sunia sol D	HMDB
Superprednol	HMDB
Tobradex	HMDB
Tobramycin and dexamethasone	HMDB
Tresaderm (veterinary)	HMDB
Turbinaire	HMDB
Visumetazone	HMDB
Millicorten	HMDB
Decaject-l.a.	HMDB
Decameth	HMDB
Dexpak	HMDB
Foy brand OF dexamethasone	HMDB
Merz brand 1 OF dexamethasone	HMDB
Merz brand 2 OF dexamethasone	HMDB
ICN brand OF dexamethasone	HMDB
Alcon brand OF dexamethasone	HMDB
Decaject	HMDB
Decaject l.a.	HMDB
ECR brand OF dexamethasone	HMDB
Merck brand OF dexamethasone	HMDB

Chemical Formula

C₂₂H₂₉FO₅

Average Molecular Weight

392.4611

Monoisotopic Molecular Weight

392.199902243

IUPAC Name

(1R,2S,10S,11S,13R,14R,15S,17S)-1-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

dexamethasone

CAS Registry Number

50-02-2

SMILES

[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

InChI Identifier

InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

InChI Key

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

11beta-hydroxy steroid (CHEBI:41879 )
17alpha-hydroxy steroid (CHEBI:41879 )
glucocorticoid (CHEBI:41879 )
20-oxo steroid (CHEBI:41879 )
fluorinated steroid (CHEBI:41879 )
3-oxo-Delta(1),Delta(4)-steroid (CHEBI:41879 )
21-hydroxy steroid (CHEBI:41879 )
Pregnane and derivatives [Fig] (C15643 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	262 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.05 g/L	Not Available
LogP	1.1	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	187.919	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001191

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.05 g/L	ALOGPS
logP	1.93	ALOGPS
logP	1.68	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	-3.3	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	102.49 m³·mol⁻¹	ChemAxon
Polarizability	40.83 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]-	226.628	30932474
DeepCCS	[M+Na]+	201.167	30932474
AllCCS	[M+H]+	192.9	32859911
AllCCS	[M+H-H2O]+	190.4	32859911
AllCCS	[M+NH4]+	195.2	32859911
AllCCS	[M+Na]+	195.8	32859911
AllCCS	[M-H]-	196.9	32859911
AllCCS	[M+Na-2H]-	197.5	32859911
AllCCS	[M+HCOO]-	198.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dexamethasone	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	4081.3	Standard polar	33892256
Dexamethasone	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	2883.2	Standard non polar	33892256
Dexamethasone	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	3006.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dexamethasone,1TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO	3321.2	Semi standard non polar	33892256
Dexamethasone,1TMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C	3331.1	Semi standard non polar	33892256
Dexamethasone,1TMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO	3264.5	Semi standard non polar	33892256
Dexamethasone,1TMS,isomer #4	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C	3258.9	Semi standard non polar	33892256
Dexamethasone,2TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO	3245.0	Semi standard non polar	33892256
Dexamethasone,2TMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3353.3	Semi standard non polar	33892256
Dexamethasone,2TMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3254.6	Semi standard non polar	33892256
Dexamethasone,2TMS,isomer #4	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C	3236.6	Semi standard non polar	33892256
Dexamethasone,2TMS,isomer #5	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3243.7	Semi standard non polar	33892256
Dexamethasone,2TMS,isomer #6	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C	3184.7	Semi standard non polar	33892256
Dexamethasone,3TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3271.4	Semi standard non polar	33892256
Dexamethasone,3TMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3168.7	Semi standard non polar	33892256
Dexamethasone,3TMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3245.9	Semi standard non polar	33892256
Dexamethasone,3TMS,isomer #4	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3156.5	Semi standard non polar	33892256
Dexamethasone,4TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3181.6	Semi standard non polar	33892256
Dexamethasone,4TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3283.3	Standard non polar	33892256
Dexamethasone,4TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3389.7	Standard polar	33892256
Dexamethasone,1TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO	3545.4	Semi standard non polar	33892256
Dexamethasone,1TBDMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C(C)(C)C	3580.6	Semi standard non polar	33892256
Dexamethasone,1TBDMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO	3480.7	Semi standard non polar	33892256
Dexamethasone,1TBDMS,isomer #4	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C(C)(C)C	3491.2	Semi standard non polar	33892256
Dexamethasone,2TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3698.1	Semi standard non polar	33892256
Dexamethasone,2TBDMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3816.0	Semi standard non polar	33892256
Dexamethasone,2TBDMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3721.3	Semi standard non polar	33892256
Dexamethasone,2TBDMS,isomer #4	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3721.2	Semi standard non polar	33892256
Dexamethasone,2TBDMS,isomer #5	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3694.2	Semi standard non polar	33892256
Dexamethasone,2TBDMS,isomer #6	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3640.1	Semi standard non polar	33892256
Dexamethasone,3TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3948.1	Semi standard non polar	33892256
Dexamethasone,3TBDMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3866.9	Semi standard non polar	33892256
Dexamethasone,3TBDMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3926.7	Semi standard non polar	33892256
Dexamethasone,3TBDMS,isomer #4	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3819.9	Semi standard non polar	33892256
Dexamethasone,4TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	4030.4	Semi standard non polar	33892256
Dexamethasone,4TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	4085.1	Standard non polar	33892256
Dexamethasone,4TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[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	3651.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ai-2923000000-e31987dc12e5a702a42e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone GC-MS (3 TMS) - 70eV, Positive	splash10-0006-2414490000-490d5cc0ad1eca76d44e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone 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 - Dexamethasone LC-ESI-ITFT , negative-QTOF	splash10-01ot-0904000000-dbbc479b104fbe981ce7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOF	splash10-0002-0903000000-c84b561c97b1277fed56	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOF	splash10-0002-0903000000-b498846e21073040b905	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOF	splash10-0002-0900000000-b04e175289861dc518f1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOF	splash10-0002-0900000000-b04e175289861dc518f1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOF	splash10-01ot-0904000000-dbbc479b104fbe981ce7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOF	splash10-0002-0903000000-c84b561c97b1277fed56	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOF	splash10-0002-0903000000-b498846e21073040b905	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone 40V, Negative-QTOF	splash10-002f-0492000000-0da6f331454c287b0c18	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone 55V, Negative-QTOF	splash10-0002-0900000000-b04e175289861dc518f1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone 55V, Negative-QTOF	splash10-0002-0903000000-b498846e21073040b905	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone 35V, Negative-QTOF	splash10-0002-0903000000-c84b561c97b1277fed56	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone 10V, Negative-QTOF	splash10-03di-0009000000-7adbbb206239045cde50	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone 20V, Negative-QTOF	splash10-03di-0009000000-972ed7af2cdb3ddac1a0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-qTof , Positive-QTOF	splash10-0a4r-0696000000-1df7921eb1369fef69c4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-qTof , Positive-QTOF	splash10-00dj-3960000000-e9ee044790c0655981b1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-QTOF , positive-QTOF	splash10-006w-0719000000-d4feef3f83ca022aa94d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-QTOF , positive-QTOF	splash10-0002-0913000000-3c8e5afb526637f1e822	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-QTOF , positive-QTOF	splash10-0002-0910000000-57f268bed9b190ee6066	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-QTOF , positive-QTOF	splash10-0002-0900000000-cfdda545a27ec16c8b76	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-QTOF , positive-QTOF	splash10-0002-0900000000-c70817ad99741f01b675	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , positive-QTOF	splash10-00di-0009000000-ecbabc9fe90444b14afe	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , positive-QTOF	splash10-05fr-0019000000-4161bdd8f3deed25b9bc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , positive-QTOF	splash10-002r-0594000000-bf4495b7906d53ad019d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , positive-QTOF	splash10-00ds-0980000000-c4e88ec70fa28252f6f7	2017-09-14	HMDB team, MONA	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 DB01234	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01234	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01234

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001355

KNApSAcK ID

Not Available

Chemspider ID

5541

KEGG Compound ID

C15643

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dexamethasone

METLIN ID

Not Available

PubChem Compound

5743

PDB ID

Not Available

ChEBI ID

41879

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)

Download (PDF)

General References

Bisgaard T: Analgesic treatment after laparoscopic cholecystectomy: a critical assessment of the evidence. Anesthesiology. 2006 Apr;104(4):835-46. [PubMed:16571981 ]
Chisti MJ, Bardhan PK, Huq S, Khan WA, Khan AM, Sharifuzzaman, Salam MA: High-dose intravenous dexamethasone in the management of diarrheal patients with enteric fever and encephalopathy. Southeast Asian J Trop Med Public Health. 2009 Sep;40(5):1065-73. [PubMed:19842390 ]
Ross DD, Alexander CS: Management of common symptoms in terminally ill patients: Part I. Fatigue, anorexia, cachexia, nausea and vomiting. Am Fam Physician. 2001 Sep 1;64(5):807-14. [PubMed:11563572 ]
Belanto JJ, Diaz-Perez SV, Magyar CE, Maxwell MM, Yilmaz Y, Topp K, Boso G, Jamieson CH, Cacalano NA, Jamieson CA: Dexamethasone induces dysferlin in myoblasts and enhances their myogenic differentiation. Neuromuscul Disord. 2010 Feb;20(2):111-21. doi: 10.1016/j.nmd.2009.12.003. Epub 2010 Jan 18. [PubMed:20080405 ]
Liu JZ, Huang YH, Hand PJ: Effects of dexamethasone on electroacupuncture analgesia and central nervous system metabolism. Acupunct Electrother Res. 1988;13(1):9-23. [PubMed:2898201 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 25 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Cytochrome P450 4A11

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the omega- and (omega-1)-hydroxylation of various fatty acids such as laurate, myristate and palmitate. Has little activity toward prostaglandins A1 and E1. Oxidizes arachidonic acid to 20-hydroxyeicosatetraenoic acid (20-HETE).
Gene Name:: CYP4A11
Uniprot ID:: Q02928
Molecular weight:: 59347.31

References

Enzyme Details

2. Cholesterol side-chain cleavage enzyme, mitochondrial

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the side-chain cleavage reaction of cholesterol to pregnenolone.
Gene Name:: CYP11A1
Uniprot ID:: P05108
Molecular weight:: 60101.87

References

Enzyme Details

3. Nitric oxide synthase, inducible

General function:: Involved in oxidoreductase activity
Specific function:: Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such COX2.
Gene Name:: NOS2
Uniprot ID:: P35228
Molecular weight:: 131116.3

References

Enzyme Details

4. 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

Enzyme Details

5. Cytochrome P450 2C9

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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Enzyme Details

6. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Enzyme Details

7. Steroid 17-alpha-hydroxylase/17,20 lyase

General function:: Involved in monooxygenase activity
Specific function:: Conversion of pregnenolone and progesterone to their 17-alpha-hydroxylated products and subsequently to dehydroepiandrosterone (DHEA) and androstenedione. Catalyzes both the 17-alpha-hydroxylation and the 17,20-lyase reaction. Involved in sexual development during fetal life and at puberty.
Gene Name:: CYP17A1
Uniprot ID:: P05093
Molecular weight:: 57369.995

References

Enzyme Details

8. Cytochrome P450 2E1

General function:: Involved in monooxygenase activity
Specific function:: Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:: CYP2E1
Uniprot ID:: P05181
Molecular weight:: 56848.42

References

Enzyme Details

9. Cytochrome P450 3A43

General function:: Involved in monooxygenase activity
Specific function:: Exhibits low testosterone 6-beta-hydroxylase activity.
Gene Name:: CYP3A43
Uniprot ID:: Q9HB55
Molecular weight:: 57756.285

References

Enzyme Details

10. Cytochrome P450 1B1

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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Participates in the metabolism of an as-yet-unknown biologically active molecule that is a participant in eye development.
Gene Name:: CYP1B1
Uniprot ID:: Q16678
Molecular weight:: 60845.33

References

Transporters

Enzyme Details

1. Canalicular multispecific organic anion transporter 1

General function:: Involved in ATP binding
Specific function:: Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter
Gene Name:: ABCC2
Uniprot ID:: Q92887
Molecular weight:: 174205.6

References

Enzyme Details

2. Bile salt export pump

General function:: Involved in ATP binding
Specific function:: Involved in the ATP-dependent secretion of bile salts into the canaliculus of hepatocytes
Gene Name:: ABCB11
Uniprot ID:: O95342
Molecular weight:: 146405.8

References

Enzyme Details

3. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Enzyme Details

4. ATP-binding cassette sub-family G member 2

General function:: Involved in ATP binding
Specific function:: Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
Gene Name:: ABCG2
Uniprot ID:: Q9UNQ0
Molecular weight:: 72313.5

References

Enzyme Details

5. Solute carrier organic anion transporter family member 1A2

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acids
Gene Name:: SLCO1A2
Uniprot ID:: P46721
Molecular weight:: 74144.1

References

Only showing the first 10 proteins. There are 25 proteins in total.

Show all enzymes and transporters

Showing metabocard for Dexamethasone (HMDB0015364)

MOL for HMDB0015364 (Dexamethasone)

3D MOL for HMDB0015364 (Dexamethasone)

3D SDF for HMDB0015364 (Dexamethasone)

3D-SDF for HMDB0015364 (Dexamethasone)

PDB for HMDB0015364 (Dexamethasone)

3D PDB for HMDB0015364 (Dexamethasone)

SMILES for HMDB0015364 (Dexamethasone)

INCHI for HMDB0015364 (Dexamethasone)

Structure for HMDB0015364 (Dexamethasone)

3D Structure for HMDB0015364 (Dexamethasone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References

References

References

References

References

References

Transporters

References

References

References

References

References