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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:12:43 UTC

Update Date

2021-09-26 23:06:01 UTC

HMDB ID

HMDB0253041

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Halometasone

Description

Halometasone 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. Based on a literature review a significant number of articles have been published on Halometasone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Halometasone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Halometasone 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


  Mrv1652309112113132D          

 30 33  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
    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 O   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
    5.7686   -3.6325    0.0000 O   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
    8.2049   -3.1969    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 F   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  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 16 26  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
 12 29  1  0  0  0  0
  7 30  1  0  0  0  0
M  END

HMDB0253041
     RDKit          3D
Halometasone
 57 60  0  0  0  0  0  0  0  0999 V2000
   -3.8746    1.1048    1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    0.0478    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    0.3703    1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    0.8874    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    0.8931    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    1.9327    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    2.0659    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    2.4260    1.7298 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    0.6998    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    0.5602   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -0.7938   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -0.9782   -2.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092   -1.9462   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -3.5814   -0.6997 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -1.7373    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.4133    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -0.1550    2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -0.4745    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -1.2337    1.9836 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -1.2249   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -0.7932   -1.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -1.2584   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.1007   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    0.8499   -1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    0.0422   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299    1.2448   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -1.0617   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148   -2.2541   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433   -0.8113   -1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -1.9898   -2.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359    0.8634    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    1.2076    2.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    2.1164    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -0.9273    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.5501    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    1.1620    2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.9500    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    1.2207    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    2.8805    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    1.5220   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    2.7839   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    1.4081   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -2.5930    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    0.4249    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -1.1114    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.3394    2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -2.2989   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338   -1.4896   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -1.9347    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988   -1.6707   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    1.9433   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    0.4119   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    0.7545   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    1.3531   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -0.2015   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922   -0.2628   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346   -1.8204   -3.3192 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  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 25  2  1  0
 23  4  1  0
 18  5  1  0
 16  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
M  END


  Mrv1652309112113132D          

 30 33  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
    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 O   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
    5.7686   -3.6325    0.0000 O   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
    8.2049   -3.1969    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 F   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  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 16 26  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
 12 29  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253041

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3

> <INCHI_KEY>
GGXMRPUKBWXVHE-UHFFFAOYSA-N

> <FORMULA>
C22H27ClF2O5

> <MOLECULAR_WEIGHT>
444.9

> <EXACT_MASS>
444.151508

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.29138162143537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.730802703333334

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.404697628653999

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.415617960308701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330175673881957

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
107.10759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253041
     RDKit          3D
Halometasone
 57 60  0  0  0  0  0  0  0  0999 V2000
   -3.8746    1.1048    1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    0.0478    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    0.3703    1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    0.8874    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    0.8931    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    1.9327    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    2.0659    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    2.4260    1.7298 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    0.6998    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    0.5602   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -0.7938   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -0.9782   -2.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092   -1.9462   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -3.5814   -0.6997 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -1.7373    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.4133    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -0.1550    2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -0.4745    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -1.2337    1.9836 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -1.2249   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -0.7932   -1.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -1.2584   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.1007   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    0.8499   -1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    0.0422   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299    1.2448   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -1.0617   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148   -2.2541   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433   -0.8113   -1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -1.9898   -2.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359    0.8634    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    1.2076    2.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    2.1164    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -0.9273    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.5501    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    1.1620    2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.9500    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    1.2207    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    2.8805    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    1.5220   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    2.7839   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    1.4081   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -2.5930    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    0.4249    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -1.1114    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.3394    2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -2.2989   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338   -1.4896   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -1.9347    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988   -1.6707   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    1.9433   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    0.4119   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    0.7545   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    1.3531   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -0.2015   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922   -0.2628   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346   -1.8204   -3.3192 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  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 25  2  1  0
 23  4  1  0
 18  5  1  0
 16  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  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  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.307  -5.242   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.112  -6.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.081  -4.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.661  -4.905   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.501  -6.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+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
HETATM   29 Cl   UNK     0      15.316  -5.967   0.000  0.00  0.00          Cl+0
HETATM   30  F   UNK     0      11.868   0.190   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   30                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13    8   15   28                                             
CONECT   15   14    5   16   27                                             
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17    4   19   25                                             
CONECT   19   18    2   20   24                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   16                                                            
CONECT   27   15                                                            
CONECT   28   14                                                            
CONECT   29   12                                                            
CONECT   30    7                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0253041
HETATM    1  C1  UNL     1      -3.875   1.105   1.753  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.917   0.048   1.298  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.557   0.370   1.884  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.742   0.887   0.742  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.723   0.893   0.989  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.370   1.933   0.126  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.870   2.066   0.438  1.00  0.00           C  
HETATM    8  F1  UNL     1       3.091   2.426   1.730  1.00  0.00           F  
HETATM    9  C8  UNL     1       3.402   0.700   0.122  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.315   0.560  -0.813  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.823  -0.794  -1.110  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.702  -0.978  -2.001  1.00  0.00           O  
HETATM   13  C11 UNL     1       4.309  -1.946  -0.369  1.00  0.00           C  
HETATM   14 CL1  UNL     1       4.893  -3.581  -0.700  1.00  0.00          CL  
HETATM   15  C12 UNL     1       3.392  -1.737   0.560  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.845  -0.413   0.909  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.299  -0.155   2.357  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.349  -0.475   0.867  1.00  0.00           C  
HETATM   19  F2  UNL     1       0.970  -1.234   1.984  1.00  0.00           F  
HETATM   20  C16 UNL     1       0.897  -1.225  -0.342  1.00  0.00           C  
HETATM   21  O2  UNL     1       1.581  -0.793  -1.473  1.00  0.00           O  
HETATM   22  C17 UNL     1      -0.592  -1.258  -0.513  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.210   0.101  -0.427  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.026   0.850  -1.751  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.707   0.042  -0.195  1.00  0.00           C  
HETATM   26  O3  UNL     1      -3.230   1.245  -0.669  1.00  0.00           O  
HETATM   27  C21 UNL     1      -3.379  -1.062  -0.876  1.00  0.00           C  
HETATM   28  O4  UNL     1      -3.115  -2.254  -0.663  1.00  0.00           O  
HETATM   29  C22 UNL     1      -4.443  -0.811  -1.885  1.00  0.00           C  
HETATM   30  O5  UNL     1      -4.961  -1.990  -2.418  1.00  0.00           O  
HETATM   31  H1  UNL     1      -4.936   0.863   1.574  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.759   1.208   2.853  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.608   2.116   1.339  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.298  -0.927   1.656  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.185  -0.550   2.346  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.643   1.162   2.683  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.056   1.950   0.578  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.881   1.221   2.057  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.847   2.881   0.209  1.00  0.00           H  
HETATM   40  H10 UNL     1       1.359   1.522  -0.927  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.255   2.784  -0.313  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.720   1.408  -1.387  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.017  -2.593   1.101  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.247   0.425   2.374  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.510  -1.111   2.881  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.494   0.339   2.941  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.218  -2.299  -0.195  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.634  -1.490  -2.172  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.002  -1.935   0.273  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.799  -1.671  -1.523  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.908   1.943  -1.582  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.210   0.412  -2.361  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.945   0.754  -2.379  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.177   1.353  -0.475  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.110  -0.201  -2.738  1.00  0.00           H  
HETATM   56  H26 UNL     1      -5.292  -0.263  -1.419  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.335  -1.820  -3.319  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   25   34
CONECT    3    4   35   36
CONECT    4    5   23   37
CONECT    5    6   18   38
CONECT    6    7   39   40
CONECT    7    8    9   41
CONECT    9   10   10   16
CONECT   10   11   42
CONECT   11   12   12   13
CONECT   13   14   15   15
CONECT   15   16   43
CONECT   16   17   18
CONECT   17   44   45   46
CONECT   18   19   20
CONECT   20   21   22   47
CONECT   21   48
CONECT   22   23   49   50
CONECT   23   24   25
CONECT   24   51   52   53
CONECT   25   26   27
CONECT   26   54
CONECT   27   28   28   29
CONECT   29   30   55   56
CONECT   30   57
END

HMDB0253041
     RDKit          3D
Halometasone
 57 60  0  0  0  0  0  0  0  0999 V2000
   -3.8746    1.1048    1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    0.0478    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    0.3703    1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    0.8874    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    0.8931    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    1.9327    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    2.0659    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    2.4260    1.7298 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    0.6998    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    0.5602   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -0.7938   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -0.9782   -2.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092   -1.9462   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -3.5814   -0.6997 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -1.7373    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.4133    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -0.1550    2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -0.4745    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -1.2337    1.9836 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -1.2249   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -0.7932   -1.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -1.2584   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.1007   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    0.8499   -1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    0.0422   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299    1.2448   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -1.0617   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148   -2.2541   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433   -0.8113   -1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -1.9898   -2.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359    0.8634    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    1.2076    2.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    2.1164    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -0.9273    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.5501    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    1.1620    2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.9500    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    1.2207    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    2.8805    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    1.5220   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    2.7839   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    1.4081   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -2.5930    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    0.4249    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -1.1114    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.3394    2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -2.2989   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338   -1.4896   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -1.9347    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988   -1.6707   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    1.9433   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    0.4119   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    0.7545   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    1.3531   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -0.2015   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922   -0.2628   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346   -1.8204   -3.3192 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  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 25  2  1  0
 23  4  1  0
 18  5  1  0
 16  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₇ClF₂O₅

Average Molecular Weight

444.9

Monoisotopic Molecular Weight

444.151508

IUPAC Name

4-chloro-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

Traditional Name

4-chloro-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

CAS Registry Number

Not Available

SMILES

CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO

InChI Identifier

InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3

InChI Key

GGXMRPUKBWXVHE-UHFFFAOYSA-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
Oxosteroid
Halo-steroid
6-halo-steroid
2-halo-steroid
9-halo-steroid
11-hydroxysteroid
3-oxosteroid
3-oxo-delta-1,4-steroid
17-hydroxysteroid
Delta-1,4-steroid
Alpha-chloroketone
Alpha-haloketone
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Fluorohydrin
Cyclic ketone
Secondary alcohol
Halohydrin
Ketone
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Organohalogen compound
Organic oxide
Organic oxygen compound
Organochloride
Organofluoride
Carbonyl group
Hydrocarbon derivative
Alkyl halide
Organooxygen compound
Alkyl fluoride
Alcohol
Primary alcohol
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)

Source

Exogenous

Exogenous (HMDB: HMDB0253041)

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	2.4	ALOGPS
logP	1.73	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	107.11 m³·mol⁻¹	ChemAxon
Polarizability	43.29 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]+	203.684	30932474
DeepCCS	[M-H]-	201.326	30932474
DeepCCS	[M-2H]-	234.862	30932474
DeepCCS	[M+Na]+	210.091	30932474
AllCCS	[M+H]+	199.2	32859911
AllCCS	[M+H-H2O]+	197.0	32859911
AllCCS	[M+NH4]+	201.2	32859911
AllCCS	[M+Na]+	201.8	32859911
AllCCS	[M-H]-	203.4	32859911
AllCCS	[M+Na-2H]-	204.3	32859911
AllCCS	[M+HCOO]-	205.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Halometasone	CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	4039.4	Standard polar	33892256
Halometasone	CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	2932.2	Standard non polar	33892256
Halometasone	CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	3171.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Halometasone,4TMS,isomer #1	CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3149.7	Semi standard non polar	33892256
Halometasone,4TMS,isomer #1	CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3364.1	Standard non polar	33892256
Halometasone,4TMS,isomer #1	CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3274.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01z3-4942400000-228764da9c520b16d868	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halometasone GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	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 - Halometasone 10V, Positive-QTOF	splash10-054k-0000900000-2d63c1c3bf8d0985343d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halometasone 20V, Positive-QTOF	splash10-054k-0216900000-01e57cb7d67e4426dedd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halometasone 40V, Positive-QTOF	splash10-00vi-3986300000-1da8b382a64df76ac7cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halometasone 10V, Negative-QTOF	splash10-01ox-0009800000-8db78332e81ab6fd8842	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halometasone 20V, Negative-QTOF	splash10-01px-1009300000-77ab24f71065612d1c90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halometasone 40V, Negative-QTOF	splash10-08fu-3009200000-f59223e9545b4361f6ff	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

10444243

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Halometasone

METLIN ID

Not Available

PubChem Compound

12811517

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 Halometasone (HMDB0253041)

MOL for HMDB0253041 (Halometasone)

3D MOL for HMDB0253041 (Halometasone)

3D SDF for HMDB0253041 (Halometasone)

3D-SDF for HMDB0253041 (Halometasone)

PDB for HMDB0253041 (Halometasone)

3D PDB for HMDB0253041 (Halometasone)

SMILES for HMDB0253041 (Halometasone)

INCHI for HMDB0253041 (Halometasone)

Structure for HMDB0253041 (Halometasone)

3D Structure for HMDB0253041 (Halometasone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra