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enzymes (2)transporters (1) Show 3 proteins

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:40 UTC

HMDB ID

HMDB0014586

Secondary Accession Numbers

HMDB14586

Metabolite Identification

Common Name

Betamethasone

Description

A glucocorticoid given orally, parenterally, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. Its lack of mineralocorticoid properties makes betamethasone particularly suitable for treating cerebral edema and congenital adrenal hyperplasia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p724)

Structure

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

443
  Mrv0541 02231214412D          

 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  2  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  1  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

HMDB0014586
     RDKit          3D
Betamethasone
 57 60  0  0  0  0  0  0  0  0999 V2000
    3.8324    1.4069    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    0.6539    1.7007 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4264    1.5435    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    0.4797    0.7966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7442    0.8505    0.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4891    1.8703    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    2.2608    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.9563    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990    0.9231    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5013   -0.2948    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470   -0.3692    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431   -1.4828   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -1.3826   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -0.1944   -0.6200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7625    0.1745   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -0.4501    0.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8230   -0.7126    1.3642 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -1.6045   -0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9709   -1.7476   -1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -1.6891   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -0.3931   -0.1251 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4729    0.2093   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -0.4233    0.6347 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7158   -1.6991    1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098   -0.2494   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.7823   -0.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -1.3201   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645   -0.9225   -1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    1.8194    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    0.7021    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    2.2731    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    0.1722    2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    2.1744    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    2.1262    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -0.1066    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    1.2650   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    2.7251    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    1.3262    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    2.6310   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    2.9968    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516    1.8084    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862   -2.4323   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -2.3369   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    0.7107   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -0.7463   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.8219   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -2.5376   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -2.7194   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -2.2347    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220   -2.3342   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -0.3661   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    0.0042   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.2832   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -2.3320    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.2494   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   -1.5572    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832   -0.0633   -0.9546 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  1
  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

443
  Mrv0541 02231214412D          

 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  2  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  1  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>
HMDB0014586

> <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-/m0/s1

> <INCHI_KEY>
UREBDLICKHMUKA-DVTGEIKXSA-N

> <FORMULA>
C22H29FO5

> <MOLECULAR_WEIGHT>
392.4611

> <EXACT_MASS>
392.199902243

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.877492310633286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,13S,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>
betamethasone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014586
     RDKit          3D
Betamethasone
 57 60  0  0  0  0  0  0  0  0999 V2000
    3.8324    1.4069    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    0.6539    1.7007 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4264    1.5435    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    0.4797    0.7966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7442    0.8505    0.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4891    1.8703    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    2.2608    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.9563    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990    0.9231    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5013   -0.2948    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470   -0.3692    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431   -1.4828   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -1.3826   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -0.1944   -0.6200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7625    0.1745   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -0.4501    0.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8230   -0.7126    1.3642 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -1.6045   -0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9709   -1.7476   -1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -1.6891   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -0.3931   -0.1251 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4729    0.2093   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -0.4233    0.6347 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7158   -1.6991    1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098   -0.2494   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.7823   -0.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -1.3201   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645   -0.9225   -1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    1.8194    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    0.7021    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    2.2731    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    0.1722    2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    2.1744    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    2.1262    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -0.1066    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    1.2650   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    2.7251    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    1.3262    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    2.6310   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    2.9968    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516    1.8084    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862   -2.4323   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -2.3369   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    0.7107   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -0.7463   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.8219   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -2.5376   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -2.7194   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -2.2347    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220   -2.3342   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -0.3661   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    0.0042   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.2832   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -2.3320    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.2494   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   -1.5572    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832   -0.0633   -0.9546 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  1
  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: 443                                               
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    HMDB0014586
HETATM    1  C1  UNL     1       3.832   1.407   1.854  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.559   0.654   1.701  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.426   1.544   1.159  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.479   0.480   0.797  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.744   0.851   0.038  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.489   1.870   0.853  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.749   2.261   0.089  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.522   0.956   0.042  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.699   0.923   0.585  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.501  -0.295   0.591  1.00  0.00           C  
HETATM   11  O1  UNL     1      -6.647  -0.369   1.104  1.00  0.00           O  
HETATM   12  C11 UNL     1      -4.943  -1.483  -0.031  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.747  -1.383  -0.568  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.900  -0.194  -0.620  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.762   0.174  -2.093  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.567  -0.450   0.025  1.00  0.00           C  
HETATM   17  F1  UNL     1      -1.823  -0.713   1.364  1.00  0.00           F  
HETATM   18  C16 UNL     1      -0.831  -1.605  -0.530  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.971  -1.748  -1.918  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.609  -1.689  -0.204  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.333  -0.393  -0.125  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.473   0.209  -1.499  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.616  -0.423   0.635  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.716  -1.699   1.221  1.00  0.00           O  
HETATM   25  C21 UNL     1       3.810  -0.249  -0.234  1.00  0.00           C  
HETATM   26  O4  UNL     1       3.973   0.782  -0.863  1.00  0.00           O  
HETATM   27  C22 UNL     1       4.849  -1.320  -0.372  1.00  0.00           C  
HETATM   28  O5  UNL     1       5.864  -0.923  -1.238  1.00  0.00           O  
HETATM   29  H1  UNL     1       3.861   1.819   2.895  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.673   0.702   1.777  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.903   2.273   1.174  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.244   0.172   2.639  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.108   2.174   2.017  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.848   2.126   0.339  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.202  -0.107   1.671  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.569   1.265  -0.948  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.881   2.725   1.146  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.865   1.326   1.769  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.474   2.631  -0.889  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.288   2.997   0.684  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.152   1.808   1.068  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.486  -2.432  -0.059  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.383  -2.337  -1.020  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.859   0.711  -2.348  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.918  -0.746  -2.732  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.629   0.822  -2.346  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.318  -2.538  -0.109  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.843  -2.719  -2.151  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.740  -2.235   0.763  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.122  -2.334  -0.972  1.00  0.00           H  
HETATM   51  H23 UNL     1       2.292  -0.366  -2.006  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.565   0.004  -2.076  1.00  0.00           H  
HETATM   53  H25 UNL     1       1.651   1.283  -1.507  1.00  0.00           H  
HETATM   54  H26 UNL     1       2.816  -2.332   0.456  1.00  0.00           H  
HETATM   55  H27 UNL     1       4.411  -2.249  -0.819  1.00  0.00           H  
HETATM   56  H28 UNL     1       5.299  -1.557   0.615  1.00  0.00           H  
HETATM   57  H29 UNL     1       6.283  -0.063  -0.955  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

HMDB0014586
     RDKit          3D
Betamethasone
 57 60  0  0  0  0  0  0  0  0999 V2000
    3.8324    1.4069    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    0.6539    1.7007 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4264    1.5435    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    0.4797    0.7966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7442    0.8505    0.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4891    1.8703    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    2.2608    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.9563    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990    0.9231    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5013   -0.2948    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470   -0.3692    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431   -1.4828   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -1.3826   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -0.1944   -0.6200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7625    0.1745   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -0.4501    0.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8230   -0.7126    1.3642 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -1.6045   -0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9709   -1.7476   -1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -1.6891   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -0.3931   -0.1251 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4729    0.2093   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -0.4233    0.6347 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7158   -1.6991    1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098   -0.2494   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.7823   -0.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -1.3201   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645   -0.9225   -1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    1.8194    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    0.7021    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    2.2731    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    0.1722    2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    2.1744    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    2.1262    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -0.1066    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    1.2650   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    2.7251    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    1.3262    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    2.6310   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    2.9968    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516    1.8084    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862   -2.4323   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -2.3369   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    0.7107   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -0.7463   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.8219   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -2.5376   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -2.7194   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -2.2347    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220   -2.3342   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -0.3661   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    0.0042   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.2832   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -2.3320    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.2494   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   -1.5572    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832   -0.0633   -0.9546 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  1
  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
16beta-Methyl-1,4-pregnadiene-9alpha-fluoro-11beta,17alpha,21-triol-3,20-dione	ChEBI
9-Fluoro-16beta-methylprednisolone	ChEBI
9alpha-Fluoro-16beta-methylprednisolone	ChEBI
beta-Methasone alcohol	ChEBI
Betadexamethasone	ChEBI
Betametasona	ChEBI
Betamethasonum	ChEBI
Rinderon	ChEBI
Celestone	Kegg
16b-Methyl-1,4-pregnadiene-9a-fluoro-11b,17a,21-triol-3,20-dione	Generator
16Β-methyl-1,4-pregnadiene-9α-fluoro-11β,17α,21-triol-3,20-dione	Generator
9-Fluoro-16b-methylprednisolone	Generator
9-Fluoro-16β-methylprednisolone	Generator
9a-Fluoro-16b-methylprednisolone	Generator
9Α-fluoro-16β-methylprednisolone	Generator
b-Methasone alcohol	Generator
Β-methasone alcohol	Generator
Celestona	HMDB
Celeston	HMDB
Cellestoderm	HMDB
Flubenisolone	HMDB

Chemical Formula

C₂₂H₂₉FO₅

Average Molecular Weight

392.4611

Monoisotopic Molecular Weight

392.199902243

IUPAC Name

(1R,2S,10S,11S,13S,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

betamethasone

CAS Registry Number

378-44-9

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-/m0/s1

InChI Key

UREBDLICKHMUKA-DVTGEIKXSA-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:3077 )
17alpha-hydroxy steroid (CHEBI:3077 )
glucocorticoid (CHEBI:3077 )
20-oxo steroid (CHEBI:3077 )
fluorinated steroid (CHEBI:3077 )
3-oxo-Delta(1),Delta(4)-steroid (CHEBI:3077 )
21-hydroxy steroid (CHEBI:3077 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0014586)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	231 - 234 °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

Not Available

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	40.88 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]-	227.009	30932474
DeepCCS	[M+Na]+	201.556	30932474
AllCCS	[M+H]+	193.3	32859911
AllCCS	[M+H-H2O]+	190.7	32859911
AllCCS	[M+NH4]+	195.6	32859911
AllCCS	[M+Na]+	196.2	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
Betamethasone	[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
Betamethasone	[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
Betamethasone	[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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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
Betamethasone,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 - Betamethasone GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ai-2923000000-e31987dc12e5a702a42e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone GC-MS (3 TMS) - 70eV, Positive	splash10-0006-2414490000-490d5cc0ad1eca76d44e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 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 - Betamethasone LC-ESI-qTof , Positive-QTOF	splash10-00dj-3960000000-a7dc9d06200fd3114dc2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone LC-ESI-QFT , positive-QTOF	splash10-0ab9-0239000000-6da1b4bf9567b7486622	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone LC-ESI-QFT , positive-QTOF	splash10-05i4-2930000000-bc11f96b96bcca3051a8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone , positive-QTOF	splash10-00dj-3960000000-a7dc9d06200fd3114dc2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone 60V, Positive-QTOF	splash10-0aba-1910000000-8935fdec4e43c6b2520c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone 45V, Positive-QTOF	splash10-05fs-0920000000-d3237d51f90b799cade8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone 15V, Positive-QTOF	splash10-004r-0479000000-1ae6657fbbd9e214927d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone 30V, Positive-QTOF	splash10-00bj-0961000000-a979b7d63a7b4fe6d61c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone 90V, Positive-QTOF	splash10-00mo-4900000000-ed826eaa39e06794dd57	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone 75V, Positive-QTOF	splash10-0597-2900000000-c737db0736f32d648cdc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone 15V, Positive-QTOF	splash10-004r-0479000000-9c467f1e2a15e843c7d4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone 30V, Positive-QTOF	splash10-00bj-0961000000-a31db5e71a2e0f790312	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone 90V, Positive-QTOF	splash10-00mo-4900000000-cc89b249ed3298324db9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone 15V, Positive-QTOF	splash10-0ab9-0139000000-b7e783cabe26054bda86	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone 75V, Positive-QTOF	splash10-05i4-2920000000-7776d2f083fad00b15b7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Betamethasone 75V, Positive-QTOF	splash10-0597-2900000000-f6508c643ffd50a53419	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone 10V, Positive-QTOF	splash10-002f-0009000000-6926653590903a3ace6c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone 20V, Positive-QTOF	splash10-06vl-0019000000-301b3962f9291bee1ee9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone 40V, Positive-QTOF	splash10-0g4r-1294000000-8f3712f110452655373e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone 10V, Negative-QTOF	splash10-0006-0009000000-a4ddb0d0eed36d96b76f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone 20V, Negative-QTOF	splash10-05uu-1009000000-badd4f30582cf375bbdf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone 40V, Negative-QTOF	splash10-0a4i-8019000000-2bad3a1904cfc0e5431f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone 10V, Positive-QTOF	splash10-054o-0009000000-3702a20eae7c02129c8d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone 20V, Positive-QTOF	splash10-01ec-0329000000-4bf118d6006bbe37897e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone 40V, Positive-QTOF	splash10-052r-3592000000-3398f331604edab7af4c	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00443	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00443	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00443

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9399

KEGG Compound ID

C06848

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Betamethasone

METLIN ID

Not Available

PubChem Compound

9782

PDB ID

Not Available

ChEBI ID

3077

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

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

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Cytochrome P450 19A1

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the formation of aromatic C18 estrogens from C19 androgens.
Gene Name:: CYP19A1
Uniprot ID:: P11511
Molecular weight:: 57882.48

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Transporters

Enzyme Details

1. 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

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 ]

Showing metabocard for Betamethasone (HMDB0014586)

MOL for HMDB0014586 (Betamethasone)

3D MOL for HMDB0014586 (Betamethasone)

3D SDF for HMDB0014586 (Betamethasone)

3D-SDF for HMDB0014586 (Betamethasone)

PDB for HMDB0014586 (Betamethasone)

3D PDB for HMDB0014586 (Betamethasone)

SMILES for HMDB0014586 (Betamethasone)

INCHI for HMDB0014586 (Betamethasone)

Structure for HMDB0014586 (Betamethasone)

3D Structure for HMDB0014586 (Betamethasone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

Transporters

References