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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:20:15 UTC

Update Date

2021-09-26 23:01:44 UTC

HMDB ID

HMDB0250332

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Clobetasone

Description

Clobetasone belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review a significant number of articles have been published on Clobetasone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clobetasone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clobetasone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112109202D          

 28 31  0  0  0  0            999 V2000
    2.0630   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -3.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -2.6277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -3.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -2.8731    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END

HMDB0250332
     RDKit          3D
Clobetasone
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.0336   -1.9156   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -1.0565   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -1.7739   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -0.6194   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -0.8511   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -1.8545    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   -1.9437    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -0.5608    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062   -0.2555    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    1.1019    1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    1.4097    2.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    2.1469    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    1.8140   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    0.4740   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519    0.1051   -1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.5185   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    1.1264   -1.7654 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    1.3919    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    2.1779    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762    1.3739    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.0589    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -0.7283    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    0.2155   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.2030    1.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    1.4381   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    1.7687   -1.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903    2.4261   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    2.0705   -1.0732 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4243   -2.5182   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -1.3657    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -2.6748    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -0.7273   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -2.1567   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -2.6103   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.0575   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -1.2238   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -1.7501    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -2.8877    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -2.3305   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930   -2.6318    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -1.0061    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    3.1866    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    2.6045   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.8958   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    0.8200   -2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    0.2655   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    2.2371    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    1.5745    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744   -0.4712    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -0.3683    2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -1.8182    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127    0.4921    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    2.4715    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    3.4651   -0.6777 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  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 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  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  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
 20 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
M  END


  Mrv1652309112109202D          

 28 31  0  0  0  0            999 V2000
    2.0630   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -3.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -2.6277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -3.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -2.8731    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250332

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3

> <INCHI_KEY>
XXIFVOHLGBURIG-UHFFFAOYSA-N

> <FORMULA>
C22H26ClFO4

> <MOLECULAR_WEIGHT>
408.89

> <EXACT_MASS>
408.1503652

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.97159954538214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-(2-chloroacetyl)-1-fluoro-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.599689241333333

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.897540279605739

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.486836352338791

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8950005487266823

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
104.72159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2-chloroacetyl)-1-fluoro-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250332
     RDKit          3D
Clobetasone
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.0336   -1.9156   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -1.0565   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -1.7739   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -0.6194   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -0.8511   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -1.8545    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   -1.9437    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -0.5608    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062   -0.2555    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    1.1019    1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    1.4097    2.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    2.1469    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    1.8140   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    0.4740   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519    0.1051   -1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.5185   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    1.1264   -1.7654 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    1.3919    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    2.1779    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762    1.3739    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.0589    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -0.7283    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    0.2155   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.2030    1.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    1.4381   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    1.7687   -1.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903    2.4261   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    2.0705   -1.0732 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4243   -2.5182   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -1.3657    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -2.6748    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -0.7273   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -2.1567   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -2.6103   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.0575   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -1.2238   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -1.7501    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -2.8877    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -2.3305   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930   -2.6318    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -1.0061    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    3.1866    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    2.6045   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.8958   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    0.8200   -2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    0.2655   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    2.2371    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    1.5745    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744   -0.4712    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -0.3683    2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -1.8182    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127    0.4921    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    2.4715    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    3.4651   -0.6777 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  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 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  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  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
 20 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.851  -2.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.307  -5.242   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.112  -6.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.081  -4.310   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       1.661  -4.905   0.000  0.00  0.00          Cl+0
HETATM   25  O   UNK     0       5.501  -6.170   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0      11.291  -5.332   0.000  0.00  0.00           F+0
HETATM   28  C   UNK     0      12.243  -5.363   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15   28                                             
CONECT   15   14    5   16   27                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    4   20   26                                             
CONECT   20   19    2   21   25                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   19                                                            
CONECT   27   15                                                            
CONECT   28   14                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0250332
HETATM    1  C1  UNL     1       4.034  -1.916  -0.373  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.938  -1.056  -0.885  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.586  -1.774  -0.900  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.683  -0.619  -0.642  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.758  -0.851  -0.607  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.279  -1.854   0.345  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.815  -1.944   0.304  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.308  -0.561   0.490  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.106  -0.256   1.490  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.613   1.102   1.705  1.00  0.00           C  
HETATM   11  O1  UNL     1      -5.374   1.410   2.653  1.00  0.00           O  
HETATM   12  C11 UNL     1      -4.214   2.147   0.775  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.416   1.814  -0.217  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.896   0.474  -0.460  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.352   0.105  -1.892  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.399   0.519  -0.532  1.00  0.00           C  
HETATM   17  F1  UNL     1      -1.097   1.126  -1.765  1.00  0.00           F  
HETATM   18  C16 UNL     1      -0.761   1.392   0.478  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.473   2.178   1.059  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.676   1.374   0.826  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.336   0.059   0.506  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.425  -0.728   1.762  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.737   0.215  -0.049  1.00  0.00           C  
HETATM   24  O3  UNL     1       3.615   0.203   1.044  1.00  0.00           O  
HETATM   25  C21 UNL     1       2.952   1.438  -0.823  1.00  0.00           C  
HETATM   26  O4  UNL     1       2.369   1.769  -1.839  1.00  0.00           O  
HETATM   27  C22 UNL     1       3.990   2.426  -0.362  1.00  0.00           C  
HETATM   28 CL1  UNL     1       5.579   2.070  -1.073  1.00  0.00          CL  
HETATM   29  H1  UNL     1       4.424  -2.518  -1.245  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.863  -1.366   0.070  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.707  -2.675   0.367  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.115  -0.727  -1.931  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.365  -2.157  -1.933  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.528  -2.610  -0.223  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.848   0.057  -1.542  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.038  -1.224  -1.644  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.943  -1.750   1.394  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.952  -2.888   0.040  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.054  -2.330  -0.706  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.193  -2.632   1.058  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.436  -1.006   2.220  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.571   3.187   0.897  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.125   2.605  -0.904  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.005  -0.896  -2.161  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.837   0.820  -2.584  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.428   0.266  -2.015  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.220   2.237   0.362  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.728   1.575   1.918  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.374  -0.471   2.279  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.640  -0.368   2.496  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.433  -1.818   1.650  1.00  0.00           H  
HETATM   52  H24 UNL     1       4.513   0.492   0.832  1.00  0.00           H  
HETATM   53  H25 UNL     1       4.031   2.471   0.757  1.00  0.00           H  
HETATM   54  H26 UNL     1       3.731   3.465  -0.678  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   19   20
CONECT   20   21   47   48
CONECT   21   22   23
CONECT   22   49   50   51
CONECT   23   24   25
CONECT   24   52
CONECT   25   26   26   27
CONECT   27   28   53   54
END

HMDB0250332
     RDKit          3D
Clobetasone
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.0336   -1.9156   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -1.0565   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -1.7739   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -0.6194   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -0.8511   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -1.8545    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   -1.9437    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -0.5608    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062   -0.2555    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    1.1019    1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    1.4097    2.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    2.1469    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    1.8140   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    0.4740   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519    0.1051   -1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.5185   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    1.1264   -1.7654 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    1.3919    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    2.1779    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762    1.3739    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.0589    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -0.7283    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    0.2155   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.2030    1.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    1.4381   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    1.7687   -1.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903    2.4261   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    2.0705   -1.0732 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4243   -2.5182   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -1.3657    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -2.6748    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -0.7273   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -2.1567   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -2.6103   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.0575   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -1.2238   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -1.7501    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -2.8877    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -2.3305   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930   -2.6318    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -1.0061    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    3.1866    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    2.6045   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.8958   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    0.8200   -2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    0.2655   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    2.2371    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    1.5745    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744   -0.4712    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -0.3683    2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -1.8182    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127    0.4921    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    2.4715    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    3.4651   -0.6777 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  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 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  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  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
 20 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆ClFO₄

Average Molecular Weight

408.89

Monoisotopic Molecular Weight

408.1503652

IUPAC Name

14-(2-chloroacetyl)-1-fluoro-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione

Traditional Name

14-(2-chloroacetyl)-1-fluoro-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione

CAS Registry Number

Not Available

SMILES

CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O)C(=O)CCl

InChI Identifier

InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3

InChI Key

XXIFVOHLGBURIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
9-halo-steroid
Halo-steroid
17-hydroxysteroid
Hydroxysteroid
Oxosteroid
11-oxosteroid
Delta-1,4-steroid
Alpha-haloketone
Alpha-chloroketone
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Ketone
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Alkyl halide
Alkyl fluoride
Organohalogen compound
Organochloride
Organofluoride
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.88	ALOGPS
logP	3.6	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.72 m³·mol⁻¹	ChemAxon
Polarizability	40.97 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+H]+	200.918	30932474
DeepCCS	[M-H]-	198.561	30932474
DeepCCS	[M-2H]-	232.445	30932474
DeepCCS	[M+Na]+	207.673	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clobetasone	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O)C(=O)CCl	4029.8	Standard polar	33892256
Clobetasone	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O)C(=O)CCl	2757.0	Standard non polar	33892256
Clobetasone	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O)C(=O)CCl	3087.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clobetasone,2TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)=CC2(C)C1(O[Si](C)(C)C)C(=O)CCl	3301.3	Semi standard non polar	33892256
Clobetasone,2TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)=CC2(C)C1(O[Si](C)(C)C)C(=O)CCl	3020.3	Standard non polar	33892256
Clobetasone,2TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)=CC2(C)C1(O[Si](C)(C)C)C(=O)CCl	3453.9	Standard polar	33892256
Clobetasone,2TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O[Si](C)(C)C)C(=CCl)O[Si](C)(C)C	3244.3	Semi standard non polar	33892256
Clobetasone,2TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O[Si](C)(C)C)C(=CCl)O[Si](C)(C)C	3116.4	Standard non polar	33892256
Clobetasone,2TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O[Si](C)(C)C)C(=CCl)O[Si](C)(C)C	3433.0	Standard polar	33892256
Clobetasone,2TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)=CC2(C)C1(O)C(=CCl)O[Si](C)(C)C	3161.6	Semi standard non polar	33892256
Clobetasone,2TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)=CC2(C)C1(O)C(=CCl)O[Si](C)(C)C	2991.9	Standard non polar	33892256
Clobetasone,2TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)=CC2(C)C1(O)C(=CCl)O[Si](C)(C)C	3582.2	Standard polar	33892256
Clobetasone,3TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)=CC2(C)C1(O[Si](C)(C)C)C(=CCl)O[Si](C)(C)C	3105.6	Semi standard non polar	33892256
Clobetasone,3TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)=CC2(C)C1(O[Si](C)(C)C)C(=CCl)O[Si](C)(C)C	3076.0	Standard non polar	33892256
Clobetasone,3TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)=CC2(C)C1(O[Si](C)(C)C)C(=CCl)O[Si](C)(C)C	3417.5	Standard polar	33892256
Clobetasone,2TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)=CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)CCl	3802.0	Semi standard non polar	33892256
Clobetasone,2TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)=CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)CCl	3444.1	Standard non polar	33892256
Clobetasone,2TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)=CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)CCl	3624.8	Standard polar	33892256
Clobetasone,2TBDMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C	3758.9	Semi standard non polar	33892256
Clobetasone,2TBDMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C	3576.6	Standard non polar	33892256
Clobetasone,2TBDMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C	3608.1	Standard polar	33892256
Clobetasone,2TBDMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)=CC2(C)C1(O)C(=CCl)O[Si](C)(C)C(C)(C)C	3663.1	Semi standard non polar	33892256
Clobetasone,2TBDMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)=CC2(C)C1(O)C(=CCl)O[Si](C)(C)C(C)(C)C	3427.5	Standard non polar	33892256
Clobetasone,2TBDMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)=CC2(C)C1(O)C(=CCl)O[Si](C)(C)C(C)(C)C	3782.1	Standard polar	33892256
Clobetasone,3TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)=CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C	3821.5	Semi standard non polar	33892256
Clobetasone,3TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)=CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C	3666.6	Standard non polar	33892256
Clobetasone,3TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)=CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C	3621.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Clobetasone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ue9-1933000000-797e657eca875d5f28be	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clobetasone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clobetasone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clobetasone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clobetasone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clobetasone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clobetasone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clobetasone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - Clobetasone 10V, Positive-QTOF	splash10-0a4r-0009400000-7193262d937d831689b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clobetasone 20V, Positive-QTOF	splash10-0a59-0419300000-cde1eaaa93f8534b263f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clobetasone 40V, Positive-QTOF	splash10-00bi-1940000000-efe54478febcb1c2a19a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clobetasone 10V, Negative-QTOF	splash10-0a4i-0002900000-e68ecae85ba9d55a9947	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clobetasone 20V, Negative-QTOF	splash10-001i-9006200000-7b348261ce7f36573f67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clobetasone 40V, Negative-QTOF	splash10-001i-5629000000-e9f119243fa273786011	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

547348

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clobetasone

METLIN ID

Not Available

PubChem Compound

630293

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Clobetasone (HMDB0250332)

MOL for HMDB0250332 (Clobetasone)

3D MOL for HMDB0250332 (Clobetasone)

3D SDF for HMDB0250332 (Clobetasone)

3D-SDF for HMDB0250332 (Clobetasone)

PDB for HMDB0250332 (Clobetasone)

3D PDB for HMDB0250332 (Clobetasone)

SMILES for HMDB0250332 (Clobetasone)

INCHI for HMDB0250332 (Clobetasone)

Structure for HMDB0250332 (Clobetasone)

3D Structure for HMDB0250332 (Clobetasone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra