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Showing metabocard for Dexamethasone (HMDB0015364)

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enzymes (20)transporters (5) Show 25 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:57 UTC
HMDB IDHMDB0015364
Secondary Accession Numbers
  • HMDB0030049
  • HMDB15364
  • HMDB30049
Metabolite Identification
Common NameDexamethasone
DescriptionDexamethasone 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
Data?1582753288
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015364 (Dexamethasone)

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
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 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
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  7 13  1  0  0  0  0
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 16 20  1  0  0  0  0
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 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
Download

3D MOL for HMDB0015364 (Dexamethasone)

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
Download

3D SDF for HMDB0015364 (Dexamethasone)

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

$$$$
Download

3D-SDF for HMDB0015364 (Dexamethasone)

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
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PDB for HMDB0015364 (Dexamethasone)

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
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3D PDB for HMDB0015364 (Dexamethasone)

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
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SMILES for HMDB0015364 (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
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INCHI for HMDB0015364 (Dexamethasone)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Dehydro-16alpha-methyl-9alpha-fluorohydrocortisoneChEBI
16alpha-Methyl-9alpha-fluoro-1-dehydrocortisolChEBI
9alpha-Fluoro-16alpha-methylprednisoloneChEBI
DecadronChEBI
DexametasonaChEBI
DexamethasonumChEBI
MaxidexKegg
1-Dehydro-16a-methyl-9a-fluorohydrocortisoneGenerator
1-Dehydro-16α-methyl-9α-fluorohydrocortisoneGenerator
16a-Methyl-9a-fluoro-1-dehydrocortisolGenerator
16Α-methyl-9α-fluoro-1-dehydrocortisolGenerator
9a-Fluoro-16a-methylprednisoloneGenerator
9Α-fluoro-16α-methylprednisoloneGenerator
1-Dehydro-16alpha -methyl-9alpha -fluorohydrocortisoneHMDB
16-alpha-Methyl-9-alpha-fluoro-1-dehydrocortisolHMDB
16-alpha-Methyl-9-alpha-fluoro-delta1-hydrocortisoneHMDB
16-alpha-Methyl-9-alpha-fluoroprednisoloneHMDB
16alpha -Methyl-9alpha -fluoro-1-dehydrocortisolHMDB
16alpha -Methyl-9alpha -fluoroprednisoloneHMDB
16alpha-Methyl-9alpha-fluoroprednisoloneHMDB
9-alpha-Fluoro-16-alpha-methylprednisoloneHMDB
9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dioneHMDB
9-Fluoro-11alpha -methylpregna-1,4-diene-3,20-dioneHMDB
9-Fluoro-16-methylprednisoloneHMDB
9a-Fluoro-16BETA-methylprednisoloneHMDB
9alpha -Fluoro-16alpha -methylprednisoloneHMDB
9alpha-Fluoro-16alpha-methyl-prednisoloneHMDB
Aeroseb-DHMDB
Aeroseb-dexHMDB
Ak dex OPH otic soln 0.1%HMDB
alpha -Fluoro-16-alpha -methylcortisolHMDB
AnaflogisticoHMDB
AphtasolonHMDB
Apo-dexamethasoneHMDB
AuxironHMDB
Azimycin (veterinary)HMDB
AziumHMDB
Azium (veterinary)HMDB
Bisu DSHMDB
CalonatHMDB
CorsonHMDB
CorsoneHMDB
CortisummanHMDB
DecacortinHMDB
DecadermHMDB
DecagelHMDB
DecalixHMDB
DecasoneHMDB
DecasprayHMDB
DectancylHMDB
DekacortHMDB
Delta1-9alpha-Fluoro-16alpha-methylcortisolHMDB
DeltafluoreneHMDB
DergraminHMDB
DesadreneHMDB
DesametasoneHMDB
DesamethasoneHMDB
DesametonHMDB
DeseronilHMDB
DEXHMDB
Dex-ideHMDB
DEXAHMDB
Dexa mamalletHMDB
Dexa-cortideltHMDB
Dexa-cortisylHMDB
Dexa-scherosonHMDB
Dexa-sineHMDB
DexacidinHMDB
DexacortHMDB
DexacortalHMDB
DexacortinHMDB
DexadeltoneHMDB
DexafarmaHMDB
DexalonaHMDB
DexametasoneHMDB
DexamethHMDB
DexamethansoneHMDB
Dexamethasone acetateHMDB
Dexamethasone alcoholHMDB
Dexamethasone baseHMDB
Dexamethasone intensolHMDB
Dexamethasone sodium phosphateHMDB
Dexamethasone-omegaHMDB
DexamethazoneHMDB
DexapolcortHMDB
DexaposHMDB
DexaprolHMDB
DexasonHMDB
DexasoneHMDB
Dexasone 0.5MGHMDB
Dexasone 0.75MGHMDB
Dexasone 4MGHMDB
DexasporinHMDB
DexinolonHMDB
DexinoralHMDB
DexoneHMDB
DEXONE 0.5HMDB
DEXONE 0.75HMDB
DEXONE 1.5HMDB
DEXONE 4HMDB
DextelanHMDB
DezoneHMDB
DinormonHMDB
DXMHMDB
DXMSHMDB
FluormethylprednisoloneHMDB
FortecortinHMDB
GammacortenHMDB
HexadecadrolHMDB
HexadrolHMDB
Hexadrol elixirHMDB
HL-DexHMDB
Isopto-dexHMDB
Lokalison FHMDB
LoverineHMDB
LuxazoneHMDB
Maxidex ont 0.1%HMDB
Maxidex sus 0.1%HMDB
MaxitrolHMDB
MediamethasoneHMDB
MethylfluorprednisoloneHMDB
MexidexHMDB
MymethasoneHMDB
Naquasone (veterinary)HMDB
Neomycin and polymyxin b sulfates and dexamethasoneHMDB
Neomycin and polymyxin b sulphates and dexamethasoneHMDB
NSC 34521HMDB
Ocu-trolHMDB
OradexonHMDB
Pet derm IIIHMDB
PHL-DexamethasoneHMDB
PMS Dexamethasone elixir 0.5mg/5MLHMDB
PMS-DexamethasoneHMDB
PolicortHMDB
Prednisolon FHMDB
Prednisolone FHMDB
ProdexHMDB
Sandoz dexamethasoneHMDB
SK-DexamethasoneHMDB
SpolovenHMDB
Sunia sol DHMDB
SuperprednolHMDB
TobradexHMDB
Tobramycin and dexamethasoneHMDB
Tresaderm (veterinary)HMDB
TurbinaireHMDB
VisumetazoneHMDB
MillicortenHMDB
Decaject-l.a.HMDB
DecamethHMDB
DexpakHMDB
Foy brand OF dexamethasoneHMDB
Merz brand 1 OF dexamethasoneHMDB
Merz brand 2 OF dexamethasoneHMDB
ICN brand OF dexamethasoneHMDB
Alcon brand OF dexamethasoneHMDB
DecajectHMDB
Decaject l.a.HMDB
ECR brand OF dexamethasoneHMDB
Merck brand OF dexamethasoneHMDB
Chemical FormulaC22H29FO5
Average Molecular Weight392.4611
Monoisotopic Molecular Weight392.199902243
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 Namedexamethasone
CAS Registry Number50-02-2
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 KeyUREBDLICKHMUKA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassHydroxysteroids
Direct Parent21-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 FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point262 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.05 g/LNot Available
LogP1.1Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available187.919http://allccs.zhulab.cn/database/detail?ID=AllCCS00001191
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.05 g/LALOGPS
logP1.93ALOGPS
logP1.68ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12.42ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity102.49 m³·mol⁻¹ChemAxon
Polarizability40.83 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-226.62830932474
DeepCCS[M+Na]+201.16730932474
AllCCS[M+H]+192.932859911
AllCCS[M+H-H2O]+190.432859911
AllCCS[M+NH4]+195.232859911
AllCCS[M+Na]+195.832859911
AllCCS[M-H]-196.932859911
AllCCS[M+Na-2H]-197.532859911
AllCCS[M+HCOO]-198.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
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@]12C4081.3Standard polar33892256
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@]12C2883.2Standard non polar33892256
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@]12C3006.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dexamethasone,1TMS,isomer #1C[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)CO3321.2Semi standard non polar33892256
Dexamethasone,1TMS,isomer #2C[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)C3331.1Semi standard non polar33892256
Dexamethasone,1TMS,isomer #3C[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)CO3264.5Semi standard non polar33892256
Dexamethasone,1TMS,isomer #4C[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)C3258.9Semi standard non polar33892256
Dexamethasone,2TMS,isomer #1C[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)CO3245.0Semi standard non polar33892256
Dexamethasone,2TMS,isomer #2C[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)C3353.3Semi standard non polar33892256
Dexamethasone,2TMS,isomer #3C[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)C3254.6Semi standard non polar33892256
Dexamethasone,2TMS,isomer #4C[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)C3236.6Semi standard non polar33892256
Dexamethasone,2TMS,isomer #5C[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)C3243.7Semi standard non polar33892256
Dexamethasone,2TMS,isomer #6C[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)C3184.7Semi standard non polar33892256
Dexamethasone,3TMS,isomer #1C[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)C3271.4Semi standard non polar33892256
Dexamethasone,3TMS,isomer #2C[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)C3168.7Semi standard non polar33892256
Dexamethasone,3TMS,isomer #3C[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)C3245.9Semi standard non polar33892256
Dexamethasone,3TMS,isomer #4C[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)C3156.5Semi standard non polar33892256
Dexamethasone,4TMS,isomer #1C[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)C3181.6Semi standard non polar33892256
Dexamethasone,4TMS,isomer #1C[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)C3283.3Standard non polar33892256
Dexamethasone,4TMS,isomer #1C[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)C3389.7Standard polar33892256
Dexamethasone,1TBDMS,isomer #1C[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)CO3545.4Semi standard non polar33892256
Dexamethasone,1TBDMS,isomer #2C[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)C3580.6Semi standard non polar33892256
Dexamethasone,1TBDMS,isomer #3C[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)CO3480.7Semi standard non polar33892256
Dexamethasone,1TBDMS,isomer #4C[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)C3491.2Semi standard non polar33892256
Dexamethasone,2TBDMS,isomer #1C[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)CO3698.1Semi standard non polar33892256
Dexamethasone,2TBDMS,isomer #2C[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)C3816.0Semi standard non polar33892256
Dexamethasone,2TBDMS,isomer #3C[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)C3721.3Semi standard non polar33892256
Dexamethasone,2TBDMS,isomer #4C[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)C3721.2Semi standard non polar33892256
Dexamethasone,2TBDMS,isomer #5C[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)C3694.2Semi standard non polar33892256
Dexamethasone,2TBDMS,isomer #6C[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)C3640.1Semi standard non polar33892256
Dexamethasone,3TBDMS,isomer #1C[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)C3948.1Semi standard non polar33892256
Dexamethasone,3TBDMS,isomer #2C[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)C3866.9Semi standard non polar33892256
Dexamethasone,3TBDMS,isomer #3C[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)C3926.7Semi standard non polar33892256
Dexamethasone,3TBDMS,isomer #4C[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)C3819.9Semi standard non polar33892256
Dexamethasone,4TBDMS,isomer #1C[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)C4030.4Semi standard non polar33892256
Dexamethasone,4TBDMS,isomer #1C[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)C4085.1Standard non polar33892256
Dexamethasone,4TBDMS,isomer #1C[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)C3651.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dexamethasone GC-MS (Non-derivatized) - 70eV, Positivesplash10-02ai-2923000000-e31987dc12e5a702a42e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dexamethasone GC-MS (3 TMS) - 70eV, Positivesplash10-0006-2414490000-490d5cc0ad1eca76d44e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dexamethasone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOFsplash10-01ot-0904000000-dbbc479b104fbe981ce72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOFsplash10-0002-0903000000-c84b561c97b1277fed562017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOFsplash10-0002-0903000000-b498846e21073040b9052017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOFsplash10-0002-0900000000-b04e175289861dc518f12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOFsplash10-0002-0900000000-b04e175289861dc518f12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOFsplash10-01ot-0904000000-dbbc479b104fbe981ce72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOFsplash10-0002-0903000000-c84b561c97b1277fed562017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , negative-QTOFsplash10-0002-0903000000-b498846e21073040b9052017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone 40V, Negative-QTOFsplash10-002f-0492000000-0da6f331454c287b0c182021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone 55V, Negative-QTOFsplash10-0002-0900000000-b04e175289861dc518f12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone 55V, Negative-QTOFsplash10-0002-0903000000-b498846e21073040b9052021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone 35V, Negative-QTOFsplash10-0002-0903000000-c84b561c97b1277fed562021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone 10V, Negative-QTOFsplash10-03di-0009000000-7adbbb206239045cde502021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone 20V, Negative-QTOFsplash10-03di-0009000000-972ed7af2cdb3ddac1a02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-qTof , Positive-QTOFsplash10-0a4r-0696000000-1df7921eb1369fef69c42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-qTof , Positive-QTOFsplash10-00dj-3960000000-e9ee044790c0655981b12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-QTOF , positive-QTOFsplash10-006w-0719000000-d4feef3f83ca022aa94d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-QTOF , positive-QTOFsplash10-0002-0913000000-3c8e5afb526637f1e8222017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-QTOF , positive-QTOFsplash10-0002-0910000000-57f268bed9b190ee60662017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-QTOF , positive-QTOFsplash10-0002-0900000000-cfdda545a27ec16c8b762017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-QTOF , positive-QTOFsplash10-0002-0900000000-c70817ad99741f01b6752017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , positive-QTOFsplash10-00di-0009000000-ecbabc9fe90444b14afe2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , positive-QTOFsplash10-05fr-0019000000-4161bdd8f3deed25b9bc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , positive-QTOFsplash10-002r-0594000000-bf4495b7906d53ad019d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dexamethasone LC-ESI-ITFT , positive-QTOFsplash10-00ds-0980000000-c4e88ec70fa28252f6f72017-09-14HMDB team, MONAView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01234 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01234 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01234
Phenol Explorer Compound IDNot Available
FooDB IDFDB001355
KNApSAcK IDNot Available
Chemspider ID5541
KEGG Compound IDC15643
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDexamethasone
METLIN IDNot Available
PubChem Compound5743
PDB IDNot Available
ChEBI ID41879
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Bisgaard T: Analgesic treatment after laparoscopic cholecystectomy: a critical assessment of the evidence. Anesthesiology. 2006 Apr;104(4):835-46. [PubMed:16571981 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  7. 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 ]
  8. 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 ]
  9. 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 ]
  10. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  11. 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
  1. 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 ]
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
  1. 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 ]
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
  1. Soderberg M, Raffalli-Mathieu F, Lang MA: Regulation of the murine inducible nitric oxide synthase gene by dexamethasone involves a heterogeneous nuclear ribonucleoprotein I (hnRNPI) dependent pathway. Mol Immunol. 2007 May;44(12):3204-10. Epub 2007 Mar 26. [PubMed:17379310 ]
  2. Huang H, Lavoie-Lamoureux A, Moran K, Lavoie JP: IL-4 stimulates the expression of CXCL-8, E-selectin, VEGF, and inducible nitric oxide synthase mRNA by equine pulmonary artery endothelial cells. Am J Physiol Lung Cell Mol Physiol. 2007 May;292(5):L1147-54. [PubMed:17494951 ]
  3. Nandi J, Saud B, Zinkievich JM, Palma DT, Levine RA: 5-aminosalicylic acid improves indomethacin-induced enteropathy by inhibiting iNOS transcription in rats. Dig Dis Sci. 2008 Jan;53(1):123-32. Epub 2007 May 15. [PubMed:17503181 ]
  4. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
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
  1. 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 ]
  2. 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 ]
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
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. 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 ]
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
  1. 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 ]
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
  1. 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 ]
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
  1. 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 ]
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
  1. 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 ]
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
  1. 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 ]

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
  1. Demeule M, Jodoin J, Beaulieu E, Brossard M, Beliveau R: Dexamethasone modulation of multidrug transporters in normal tissues. FEBS Lett. 1999 Jan 15;442(2-3):208-14. [PubMed:9929003 ]
  2. Schrenk D, Baus PR, Ermel N, Klein C, Vorderstemann B, Kauffmann HM: Up-regulation of transporters of the MRP family by drugs and toxins. Toxicol Lett. 2001 Mar 31;120(1-3):51-7. [PubMed:11323161 ]
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
  1. Fardel O, Payen L, Courtois A, Vernhet L, Lecureur V: Regulation of biliary drug efflux pump expression by hormones and xenobiotics. Toxicology. 2001 Oct 5;167(1):37-46. [PubMed:11557128 ]
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
  1. Geick A, Eichelbaum M, Burk O: Nuclear receptor response elements mediate induction of intestinal MDR1 by rifampin. J Biol Chem. 2001 May 4;276(18):14581-7. Epub 2001 Jan 31. [PubMed:11297522 ]
  2. Romiti N, Tramonti G, Chieli E: Influence of different chemicals on MDR-1 P-glycoprotein expression and activity in the HK-2 proximal tubular cell line. Toxicol Appl Pharmacol. 2002 Sep 1;183(2):83-91. [PubMed:12387747 ]
  3. Schuetz JD, Silverman JA, Thottassery JV, Furuya KN, Schuetz EG: Divergent regulation of the class II P-glycoprotein gene in primary cultures of hepatocytes versus H35 hepatoma by glucocorticoids. Cell Growth Differ. 1995 Oct;6(10):1321-32. [PubMed:8845310 ]
  4. Polli JW, Wring SA, Humphreys JE, Huang L, Morgan JB, Webster LO, Serabjit-Singh CS: Rational use of in vitro P-glycoprotein assays in drug discovery. J Pharmacol Exp Ther. 2001 Nov;299(2):620-8. [PubMed:11602674 ]
  5. Schwab D, Fischer H, Tabatabaei A, Poli S, Huwyler J: Comparison of in vitro P-glycoprotein screening assays: recommendations for their use in drug discovery. J Med Chem. 2003 Apr 24;46(9):1716-25. [PubMed:12699389 ]
  6. Adachi Y, Suzuki H, Sugiyama Y: Comparative studies on in vitro methods for evaluating in vivo function of MDR1 P-glycoprotein. Pharm Res. 2001 Dec;18(12):1660-8. [PubMed:11785684 ]
  7. Yates CR, Chang C, Kearbey JD, Yasuda K, Schuetz EG, Miller DD, Dalton JT, Swaan PW: Structural determinants of P-glycoprotein-mediated transport of glucocorticoids. Pharm Res. 2003 Nov;20(11):1794-803. [PubMed:14661924 ]
  8. Schinkel AH, Wagenaar E, van Deemter L, Mol CA, Borst P: Absence of the mdr1a P-Glycoprotein in mice affects tissue distribution and pharmacokinetics of dexamethasone, digoxin, and cyclosporin A. J Clin Invest. 1995 Oct;96(4):1698-705. [PubMed:7560060 ]
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
  1. Elahian F, Kalalinia F, Behravan J: Evaluation of indomethacin and dexamethasone effects on BCRP-mediated drug resistance in MCF-7 parental and resistant cell lines. Drug Chem Toxicol. 2010 Apr;33(2):113-9. doi: 10.3109/01480540903390000. [PubMed:20307139 ]
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
  1. Kullak-Ublick GA, Fisch T, Oswald M, Hagenbuch B, Meier PJ, Beuers U, Paumgartner G: Dehydroepiandrosterone sulfate (DHEAS): identification of a carrier protein in human liver and brain. FEBS Lett. 1998 Mar 13;424(3):173-6. [PubMed:9539145 ]
  2. Bossuyt X, Muller M, Hagenbuch B, Meier PJ: Polyspecific drug and steroid clearance by an organic anion transporter of mammalian liver. J Pharmacol Exp Ther. 1996 Mar;276(3):891-6. [PubMed:8786566 ]

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

Show all enzymes and transporters