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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 02:51:36 UTC

HMDB ID

HMDB0014385

Secondary Accession Numbers

HMDB14385

Metabolite Identification

Common Name

Alclometasone

Description

Alclometasone is only found in individuals that have used or taken this drug. It is synthetic glucocorticoid steroid for topical use in dermatology as anti-inflammatory, antipruritic, antiallergic, antiproliferative and vasoconstrictive agent. [Wikipedia ]The mechanism of the anti-inflammatory activity of the topical steroids, in general, is unclear. However, corticosteroids are thought to act by the induction of phospholipase A₂ inhibitory proteins, collectively called lipocortins. It is postulated that these proteins control the biosynthesis of potent mediators of inflammation such as prostaglandins and leukotrienes by inhibiting the release of their common precursor, arachidonic acid. Arachidonic acid is released from membrane phospholipids by phospholipase A₂. Alclometasone initially binds the corticosteroid receptor. This complex migrates to the nucleus where it binds to different glucocorticoid response elements on the DNA. This in turn enhances and represses various genes, especially those involved in inflammatory pathways.

Structure

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


  Mrv0541 04191212112D          

 31 34  0  0  1  0            999 V2000
   15.6147   -7.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6147   -8.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3159   -8.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -8.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -7.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3159   -7.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -8.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609   -8.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4609   -7.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7184   -7.2706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1622   -7.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1622   -6.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4609   -6.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -6.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9047   -7.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3997   -6.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9047   -6.1981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9134   -8.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -6.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609   -6.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -6.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1622   -5.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -8.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1622   -8.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2247   -6.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9047   -5.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   -4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6192   -4.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6192   -5.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   -4.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1754   -8.9206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 16 25  1  6  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 17 29  1  6  0  0  0
 27 30  1  0  0  0  0
  8 31  1  6  0  0  0
M  END

HMDB0014385
     RDKit          3D
Alclometasone
 57 60  0  0  0  0  0  0  0  0999 V2000
    3.2619    2.1369    1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.3459    0.6327 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4859    1.9146    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    0.7886    0.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7191    0.7558   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4934   -0.4476    0.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6950   -1.6677   -0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4460   -1.7161   -1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -1.6423    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -0.3943   -0.0003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9564   -0.3230   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -0.0970    0.9874 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8988   -0.0297    2.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -0.9944    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.5371    2.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -1.3476   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928   -2.1732    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -0.4882   -0.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9333   -1.0572   -1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   -1.3978    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -1.1122    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    0.2110    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847    0.5378    1.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    1.1737   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    0.8464   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    1.9292   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    2.0657   -0.3288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9312    2.4836    1.3314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    2.9592    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    2.5664    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    1.4279    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.4980   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    2.7708    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    2.2279   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    0.7264    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080    0.5750   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -0.4284    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -2.5682    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -2.6858   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -2.5292    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -1.6570    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    0.0797   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    0.2730   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -1.3537   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -0.8263    2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -0.4385   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -1.9239   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607   -1.9441    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -0.9437   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -2.1412   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -0.5386   -2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -2.4409    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861   -1.8850    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    2.1767   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    2.8508   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    1.5691   -2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    2.8397   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12  2  1  0
 25 18  1  0
 10  4  1  0
 27  5  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  1
  7 38  1  1
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  6
M  END


  Mrv0541 04191212112D          

 31 34  0  0  1  0            999 V2000
   15.6147   -7.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6147   -8.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3159   -8.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -8.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -7.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3159   -7.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -8.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609   -8.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4609   -7.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7184   -7.2706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1622   -7.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1622   -6.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4609   -6.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -6.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9047   -7.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3997   -6.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9047   -6.1981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9134   -8.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -6.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609   -6.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -6.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1622   -5.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -8.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1622   -8.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2247   -6.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9047   -5.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   -4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6192   -4.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6192   -5.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   -4.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1754   -8.9206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 16 25  1  6  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 17 29  1  6  0  0  0
 27 30  1  0  0  0  0
  8 31  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0014385

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
FJXOGVLKCZQRDN-PHCHRAKRSA-N

> <FORMULA>
C22H29ClO5

> <MOLECULAR_WEIGHT>
408.916

> <EXACT_MASS>
408.170351745

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.61582394664343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,9R,10S,11S,13R,14R,15S,17S)-9-chloro-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>
2.11

> <JCHEM_LOGP>
1.6837898096666655

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.855255698218802

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449505513849456

> <JCHEM_PKA_STRONGEST_BASIC>
-2.852473854340941

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
107.60839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alclometasone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014385
     RDKit          3D
Alclometasone
 57 60  0  0  0  0  0  0  0  0999 V2000
    3.2619    2.1369    1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.3459    0.6327 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4859    1.9146    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    0.7886    0.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7191    0.7558   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4934   -0.4476    0.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6950   -1.6677   -0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4460   -1.7161   -1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -1.6423    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -0.3943   -0.0003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9564   -0.3230   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -0.0970    0.9874 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8988   -0.0297    2.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -0.9944    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.5371    2.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -1.3476   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928   -2.1732    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -0.4882   -0.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9333   -1.0572   -1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   -1.3978    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -1.1122    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    0.2110    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847    0.5378    1.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    1.1737   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    0.8464   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    1.9292   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    2.0657   -0.3288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9312    2.4836    1.3314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    2.9592    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    2.5664    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    1.4279    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.4980   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    2.7708    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    2.2279   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    0.7264    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080    0.5750   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -0.4284    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -2.5682    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -2.6858   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -2.5292    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -1.6570    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    0.0797   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    0.2730   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -1.3537   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -0.8263    2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -0.4385   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -1.9239   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607   -1.9441    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -0.9437   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -2.1412   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -0.5386   -2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -2.4409    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861   -1.8850    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    2.1767   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    2.8508   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    1.5691   -2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    2.8397   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12  2  1  0
 25 18  1  0
 10  4  1  0
 27  5  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  1
  7 38  1  1
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  6
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      29.147 -14.342   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.147 -15.882   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.456 -16.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.765 -15.882   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.765 -14.342   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.456 -13.572   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.074 -16.575   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.460 -15.882   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.460 -14.342   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.074 -13.572   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.769 -13.572   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.769 -12.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.460 -11.262   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.074 -12.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.155 -14.034   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.079 -12.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.155 -11.570   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      27.838 -16.575   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      31.765 -12.802   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      34.460 -12.802   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0      31.765 -11.262   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      35.769 -10.492   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      33.074 -15.112   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      35.769 -15.112   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      39.619 -12.802   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.155 -10.030   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.822  -9.260   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      38.489  -9.260   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      38.489 -10.800   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      35.822  -7.720   0.000  0.00  0.00           O+0
HETATM   31 Cl   UNK     0      35.794 -16.652   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   19                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10   11   20                                             
CONECT   10    9    5   14   23                                             
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   22                                             
CONECT   13   12   14                                                       
CONECT   14   13   10   21                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   12   26   29                                             
CONECT   18    2                                                            
CONECT   19    5                                                            
CONECT   20    9                                                            
CONECT   21   14                                                            
CONECT   22   12                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   16                                                            
CONECT   26   17   27   28                                                  
CONECT   27   26   30                                                       
CONECT   28   26                                                            
CONECT   29   17                                                            
CONECT   30   27                                                            
CONECT   31    8                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0014385
HETATM    1  C1  UNL     1       3.262   2.137   1.870  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.818   1.346   0.633  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.486   1.915   0.116  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.551   0.789   0.375  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.719   0.756  -0.392  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.493  -0.448   0.090  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.695  -1.668  -0.315  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.446  -1.716  -1.693  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.662  -1.642   0.342  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.419  -0.394  -0.000  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.956  -0.323  -1.377  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.526  -0.097   0.987  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.899  -0.030   2.251  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.665  -0.994   0.983  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.908  -1.537   2.084  1.00  0.00           O  
HETATM   16  C13 UNL     1       4.564  -1.348  -0.126  1.00  0.00           C  
HETATM   17  O4  UNL     1       5.593  -2.173   0.403  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.907  -0.488  -0.414  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.933  -1.057  -1.861  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.754  -1.398   0.328  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.919  -1.112   0.831  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.481   0.211   0.682  1.00  0.00           C  
HETATM   23  O5  UNL     1      -6.585   0.538   1.137  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.638   1.174  -0.065  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.483   0.846  -0.548  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.675   1.929  -1.230  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.461   2.066  -0.329  1.00  0.00           C  
HETATM   28 CL1  UNL     1      -1.931   2.484   1.331  1.00  0.00          CL  
HETATM   29  H1  UNL     1       3.969   2.959   1.563  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.422   2.566   2.413  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.881   1.428   2.469  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.580   1.498  -0.121  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.194   2.771   0.763  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.559   2.228  -0.932  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.335   0.726   1.453  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.508   0.575  -1.462  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.504  -0.428   1.191  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.220  -2.568   0.033  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.377  -2.686  -1.929  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.236  -2.529   0.052  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.509  -1.657   1.435  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.962   0.080  -1.420  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.355   0.273  -2.097  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.957  -1.354  -1.806  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.053  -0.826   2.788  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.092  -0.438  -0.478  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.082  -1.924  -0.949  1.00  0.00           H  
HETATM   48  H20 UNL     1       6.461  -1.944   0.033  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.966  -0.944  -2.259  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.724  -2.141  -1.863  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.265  -0.539  -2.529  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.404  -2.441   0.497  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.486  -1.885   1.378  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.053   2.177  -0.181  1.00  0.00           H  
HETATM   55  H27 UNL     1      -3.233   2.851  -1.355  1.00  0.00           H  
HETATM   56  H28 UNL     1      -2.310   1.569  -2.213  1.00  0.00           H  
HETATM   57  H29 UNL     1      -0.784   2.840  -0.689  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   12   32
CONECT    3    4   33   34
CONECT    4    5   10   35
CONECT    5    6   27   36
CONECT    6    7   18   37
CONECT    7    8    9   38
CONECT    8   39
CONECT    9   10   40   41
CONECT   10   11   12
CONECT   11   42   43   44
CONECT   12   13   14
CONECT   13   45
CONECT   14   15   15   16
CONECT   16   17   46   47
CONECT   17   48
CONECT   18   19   20   25
CONECT   19   49   50   51
CONECT   20   21   21   52
CONECT   21   22   53
CONECT   22   23   23   24
CONECT   24   25   25   54
CONECT   25   26
CONECT   26   27   55   56
CONECT   27   28   57
END

HMDB0014385
     RDKit          3D
Alclometasone
 57 60  0  0  0  0  0  0  0  0999 V2000
    3.2619    2.1369    1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.3459    0.6327 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4859    1.9146    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    0.7886    0.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7191    0.7558   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4934   -0.4476    0.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6950   -1.6677   -0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4460   -1.7161   -1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -1.6423    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -0.3943   -0.0003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9564   -0.3230   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -0.0970    0.9874 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8988   -0.0297    2.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -0.9944    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.5371    2.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -1.3476   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928   -2.1732    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -0.4882   -0.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9333   -1.0572   -1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   -1.3978    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -1.1122    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    0.2110    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847    0.5378    1.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    1.1737   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    0.8464   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    1.9292   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    2.0657   -0.3288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9312    2.4836    1.3314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    2.9592    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    2.5664    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    1.4279    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.4980   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    2.7708    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    2.2279   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    0.7264    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080    0.5750   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -0.4284    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -2.5682    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -2.6858   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -2.5292    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -1.6570    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    0.0797   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    0.2730   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -1.3537   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -0.8263    2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -0.4385   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -1.9239   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607   -1.9441    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -0.9437   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -2.1412   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -0.5386   -2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -2.4409    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861   -1.8850    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    2.1767   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    2.8508   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    1.5691   -2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    2.8397   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12  2  1  0
 25 18  1  0
 10  4  1  0
 27  5  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  1
  7 38  1  1
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  6
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7alpha-Chloro-16alpha-methylprednisolone	ChEBI
Aclometasone	ChEBI
7a-Chloro-16a-methylprednisolone	Generator
7Α-chloro-16α-methylprednisolone	Generator
Alclometasone dipropionate	HMDB

Chemical Formula

C₂₂H₂₉ClO₅

Average Molecular Weight

408.916

Monoisotopic Molecular Weight

408.170351745

IUPAC Name

(1S,2R,9R,10S,11S,13R,14R,15S,17S)-9-chloro-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

alclometasone

CAS Registry Number

66734-13-2

SMILES

[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C

InChI Identifier

InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1

InChI Key

FJXOGVLKCZQRDN-PHCHRAKRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

11beta-hydroxy steroid (CHEBI:53776 )
17alpha-hydroxy steroid (CHEBI:53776 )
glucocorticoid (CHEBI:53776 )
20-oxo steroid (CHEBI:53776 )
3-oxo-Delta(1),Delta(4)-steroid (CHEBI:53776 )
chlorinated steroid (CHEBI:53776 )
21-hydroxy steroid (CHEBI:53776 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.14 g/L	Not Available
LogP	2.7	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.11	ALOGPS
logP	1.68	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	107.61 m³·mol⁻¹	ChemAxon
Polarizability	42.62 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]-	228.873	30932474
DeepCCS	[M+Na]+	203.739	30932474
AllCCS	[M+H]+	195.2	32859911
AllCCS	[M+H-H2O]+	192.9	32859911
AllCCS	[M+NH4]+	197.4	32859911
AllCCS	[M+Na]+	198.0	32859911
AllCCS	[M-H]-	199.2	32859911
AllCCS	[M+Na-2H]-	199.9	32859911
AllCCS	[M+HCOO]-	200.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alclometasone	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C	4033.6	Standard polar	33892256
Alclometasone	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C	2987.2	Standard non polar	33892256
Alclometasone	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C	3596.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alclometasone,1TMS,isomer #1	C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3403.0	Semi standard non polar	33892256
Alclometasone,1TMS,isomer #2	C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3398.1	Semi standard non polar	33892256
Alclometasone,1TMS,isomer #3	C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3344.6	Semi standard non polar	33892256
Alclometasone,1TMS,isomer #4	C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3371.6	Semi standard non polar	33892256
Alclometasone,2TMS,isomer #1	C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3306.6	Semi standard non polar	33892256
Alclometasone,2TMS,isomer #2	C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3429.9	Semi standard non polar	33892256
Alclometasone,2TMS,isomer #3	C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3358.0	Semi standard non polar	33892256
Alclometasone,2TMS,isomer #4	C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3284.6	Semi standard non polar	33892256
Alclometasone,2TMS,isomer #5	C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3349.5	Semi standard non polar	33892256
Alclometasone,2TMS,isomer #6	C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3252.0	Semi standard non polar	33892256
Alclometasone,3TMS,isomer #1	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3316.2	Semi standard non polar	33892256
Alclometasone,3TMS,isomer #2	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3239.0	Semi standard non polar	33892256
Alclometasone,3TMS,isomer #3	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3351.9	Semi standard non polar	33892256
Alclometasone,3TMS,isomer #4	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3222.8	Semi standard non polar	33892256
Alclometasone,4TMS,isomer #1	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3247.9	Semi standard non polar	33892256
Alclometasone,4TMS,isomer #1	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3296.9	Standard non polar	33892256
Alclometasone,4TMS,isomer #1	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3451.8	Standard polar	33892256
Alclometasone,1TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3635.6	Semi standard non polar	33892256
Alclometasone,1TBDMS,isomer #2	C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[Si](C)(C)C(C)(C)C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3645.6	Semi standard non polar	33892256
Alclometasone,1TBDMS,isomer #3	C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)CO)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3571.4	Semi standard non polar	33892256
Alclometasone,1TBDMS,isomer #4	C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@@]1(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3591.9	Semi standard non polar	33892256
Alclometasone,2TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3763.0	Semi standard non polar	33892256
Alclometasone,2TBDMS,isomer #2	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3906.5	Semi standard non polar	33892256
Alclometasone,2TBDMS,isomer #3	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3824.3	Semi standard non polar	33892256
Alclometasone,2TBDMS,isomer #4	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3769.2	Semi standard non polar	33892256
Alclometasone,2TBDMS,isomer #5	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3806.8	Semi standard non polar	33892256
Alclometasone,2TBDMS,isomer #6	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3696.1	Semi standard non polar	33892256
Alclometasone,3TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	4021.4	Semi standard non polar	33892256
Alclometasone,3TBDMS,isomer #2	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3929.3	Semi standard non polar	33892256
Alclometasone,3TBDMS,isomer #3	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	4039.3	Semi standard non polar	33892256
Alclometasone,3TBDMS,isomer #4	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3893.6	Semi standard non polar	33892256
Alclometasone,4TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	4112.6	Semi standard non polar	33892256
Alclometasone,4TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	4058.4	Standard non polar	33892256
Alclometasone,4TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@H]3[C@H]([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)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl	3681.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alclometasone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2924000000-c9d1bae69bf0d5dafed5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alclometasone GC-MS (3 TMS) - 70eV, Positive	splash10-08fr-3403229000-24ee16f5f1e9c45cb792	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alclometasone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alclometasone 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone 10V, Positive-QTOF	splash10-052f-0009200000-fea01f2dad780692ef49	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone 20V, Positive-QTOF	splash10-0abc-0009000000-2deb28e6644854565702	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone 40V, Positive-QTOF	splash10-0ke9-1069000000-1aa712f8fb7a9dca9706	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone 10V, Negative-QTOF	splash10-0a4i-0009600000-25c4f1e7139999ede557	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone 20V, Negative-QTOF	splash10-0a4s-1009100000-1b75415ab17923d5797e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone 40V, Negative-QTOF	splash10-0a4i-9508000000-686a6a37595cf371df7f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone 10V, Negative-QTOF	splash10-03dl-0009000000-1783d07de821d8b00dff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone 20V, Negative-QTOF	splash10-03dj-0009000000-9b9e96fab399548a8738	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone 40V, Negative-QTOF	splash10-015a-1009000000-f8e5972b21935d6d90ac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone 10V, Positive-QTOF	splash10-0abc-0009700000-c68706af8cea9763e9a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone 20V, Positive-QTOF	splash10-053s-0029200000-8ee74571f4364de0b7dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alclometasone 40V, Positive-QTOF	splash10-00di-8495000000-1d21c25ea9cbbc46dacc	2021-09-24	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 DB00240	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00240	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00240

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4470541

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alclometasone

METLIN ID

Not Available

PubChem Compound

5311000

PDB ID

Not Available

ChEBI ID

53776

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

El-Sankary W, Bombail V, Gibson GG, Plant N: Glucocorticoid-mediated induction of CYP3A4 is decreased by disruption of a protein: DNA interaction distinct from the pregnane X receptor response element. Drug Metab Dispos. 2002 Sep;30(9):1029-34. [PubMed:12167569 ]
Cooper BW, Cho TM, Thompson PM, Wallace AD: Phthalate induction of CYP3A4 is dependent on glucocorticoid regulation of PXR expression. Toxicol Sci. 2008 Jun;103(2):268-77. doi: 10.1093/toxsci/kfn047. Epub 2008 Mar 10. [PubMed:18332045 ]

Showing metabocard for Alclometasone (HMDB0014385)

MOL for HMDB0014385 (Alclometasone)

3D MOL for HMDB0014385 (Alclometasone)

3D SDF for HMDB0014385 (Alclometasone)

3D-SDF for HMDB0014385 (Alclometasone)

PDB for HMDB0014385 (Alclometasone)

3D PDB for HMDB0014385 (Alclometasone)

SMILES for HMDB0014385 (Alclometasone)

INCHI for HMDB0014385 (Alclometasone)

Structure for HMDB0014385 (Alclometasone)

3D Structure for HMDB0014385 (Alclometasone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References