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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:13:04 UTC

Update Date

2021-09-26 23:04:51 UTC

HMDB ID

HMDB0252336

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flumethasone

Description

1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one 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 very few articles have been published on 1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flumethasone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flumethasone 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


  Mrv1652309112112132D          

 29 32  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
    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
  7 29  1  0  0  0  0
M  END

HMDB0252336
     RDKit          3D
Flumethasone
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.4411   -2.0445   -1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -1.9221   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -2.2136    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -0.9569   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.8037    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -1.2471    1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -1.2144    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -0.7958    2.8455 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977   -0.3758    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -0.7334   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    0.0135   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -0.3829   -1.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.2200   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    1.5408   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    0.8165    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    1.7719    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    0.5483   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.5178   -1.7123 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    1.6719    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    2.7223   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    1.3700   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    0.1026    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    0.3552    1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -0.4267   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    0.2746   -1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -0.3642    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -0.9510    2.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1314    0.3654    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955    1.0163   -0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -1.0608   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -2.5517   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -2.5998   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606   -2.5451    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -2.2262    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -3.1360   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -0.9166   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -1.5270   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -2.2937    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -0.6639    2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -2.2412    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -1.6615    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    1.8425   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    2.4831   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    2.8014    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    1.8052    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    1.4273    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    2.1311    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    3.5890   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    1.1890   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    2.2573    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    0.9446    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    1.0652    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -0.5184    2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.2318   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2850    1.0496    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814   -0.3729    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    0.6231   -0.9562 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  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24  2  1  0
 22  4  1  0
 17  5  1  0
 15  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
M  END


  Mrv1652309112112132D          

 29 32  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
    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
  7 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252336

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3

> <INCHI_KEY>
WXURHACBFYSXBI-UHFFFAOYSA-N

> <FORMULA>
C22H28F2O5

> <MOLECULAR_WEIGHT>
410.458

> <EXACT_MASS>
410.190480328

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.9653251557601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
1.91

> <JCHEM_LOGP>
1.3418503866666678

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.427039727833684

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.418192099162177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330175673881957

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
102.31629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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

$$$$

HMDB0252336
     RDKit          3D
Flumethasone
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.4411   -2.0445   -1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -1.9221   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -2.2136    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -0.9569   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.8037    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -1.2471    1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -1.2144    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -0.7958    2.8455 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977   -0.3758    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -0.7334   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    0.0135   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -0.3829   -1.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.2200   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    1.5408   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    0.8165    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    1.7719    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    0.5483   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.5178   -1.7123 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    1.6719    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    2.7223   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    1.3700   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    0.1026    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    0.3552    1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -0.4267   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    0.2746   -1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -0.3642    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -0.9510    2.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1314    0.3654    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955    1.0163   -0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -1.0608   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -2.5517   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -2.5998   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606   -2.5451    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -2.2262    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -3.1360   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -0.9166   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -1.5270   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -2.2937    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -0.6639    2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -2.2412    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -1.6615    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    1.8425   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    2.4831   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    2.8014    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    1.8052    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    1.4273    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    2.1311    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    3.5890   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    1.1890   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    2.2573    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    0.9446    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    1.0652    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -0.5184    2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.2318   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2850    1.0496    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814   -0.3729    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    0.6231   -0.9562 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  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24  2  1  0
 22  4  1  0
 17  5  1  0
 15  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 29 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  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   29                                                  
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   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    7                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0252336
HETATM    1  C1  UNL     1      -2.441  -2.045  -1.826  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.575  -1.922  -0.324  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.201  -2.214   0.314  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.520  -0.957  -0.104  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.915  -0.804   0.135  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.407  -1.247   1.481  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.914  -1.214   1.605  1.00  0.00           C  
HETATM    8  F1  UNL     1       3.351  -0.796   2.845  1.00  0.00           F  
HETATM    9  C8  UNL     1       3.498  -0.376   0.493  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.620  -0.733  -0.082  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.251   0.013  -1.159  1.00  0.00           C  
HETATM   12  O1  UNL     1       6.324  -0.383  -1.665  1.00  0.00           O  
HETATM   13  C11 UNL     1       4.565   1.220  -1.594  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.446   1.541  -0.992  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.774   0.816   0.100  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.779   1.772   1.294  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.350   0.548  -0.326  1.00  0.00           C  
HETATM   18  F2  UNL     1       1.377   0.518  -1.712  1.00  0.00           F  
HETATM   19  C16 UNL     1       0.422   1.672   0.006  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.747   2.722  -0.898  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.013   1.370  -0.286  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.438   0.103   0.415  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.426   0.355   1.872  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.775  -0.427  -0.020  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.129   0.275  -1.175  1.00  0.00           O  
HETATM   26  C21 UNL     1      -3.842  -0.364   0.985  1.00  0.00           C  
HETATM   27  O4  UNL     1      -3.694  -0.951   2.045  1.00  0.00           O  
HETATM   28  C22 UNL     1      -5.131   0.365   0.843  1.00  0.00           C  
HETATM   29  O5  UNL     1      -5.295   1.016  -0.349  1.00  0.00           O  
HETATM   30  H1  UNL     1      -2.367  -1.061  -2.333  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.328  -2.552  -2.269  1.00  0.00           H  
HETATM   32  H3  UNL     1      -1.518  -2.600  -2.113  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.361  -2.545   0.094  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.384  -2.226   1.398  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.765  -3.136  -0.070  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.656  -0.917  -1.233  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.425  -1.527  -0.584  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.094  -2.294   1.681  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.007  -0.664   2.334  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.315  -2.241   1.488  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.085  -1.662   0.301  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.981   1.843  -2.408  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.996   2.483  -1.396  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.545   2.801   0.958  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.833   1.805   1.661  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.155   1.427   2.122  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.608   2.131   0.995  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.481   3.589  -0.514  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.073   1.189  -1.400  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.605   2.257   0.021  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.367   0.945   2.101  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.622   1.065   2.194  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.452  -0.518   2.522  1.00  0.00           H  
HETATM   54  H25 UNL     1      -3.060   1.232  -0.966  1.00  0.00           H  
HETATM   55  H26 UNL     1      -5.285   1.050   1.728  1.00  0.00           H  
HETATM   56  H27 UNL     1      -5.981  -0.373   0.933  1.00  0.00           H  
HETATM   57  H28 UNL     1      -5.961   0.623  -0.956  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   24   33
CONECT    3    4   34   35
CONECT    4    5   22   36
CONECT    5    6   17   37
CONECT    6    7   38   39
CONECT    7    8    9   40
CONECT    9   10   10   15
CONECT   10   11   41
CONECT   11   12   12   13
CONECT   13   14   14   42
CONECT   14   15   43
CONECT   15   16   17
CONECT   16   44   45   46
CONECT   17   18   19
CONECT   19   20   21   47
CONECT   20   48
CONECT   21   22   49   50
CONECT   22   23   24
CONECT   23   51   52   53
CONECT   24   25   26
CONECT   25   54
CONECT   26   27   27   28
CONECT   28   29   55   56
CONECT   29   57
END

HMDB0252336
     RDKit          3D
Flumethasone
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.4411   -2.0445   -1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -1.9221   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -2.2136    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -0.9569   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.8037    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -1.2471    1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -1.2144    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -0.7958    2.8455 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977   -0.3758    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -0.7334   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    0.0135   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -0.3829   -1.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.2200   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    1.5408   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    0.8165    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    1.7719    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    0.5483   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.5178   -1.7123 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    1.6719    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    2.7223   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    1.3700   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    0.1026    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    0.3552    1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -0.4267   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    0.2746   -1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -0.3642    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -0.9510    2.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1314    0.3654    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955    1.0163   -0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -1.0608   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -2.5517   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -2.5998   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606   -2.5451    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -2.2262    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -3.1360   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -0.9166   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -1.5270   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -2.2937    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -0.6639    2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -2.2412    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -1.6615    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    1.8425   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    2.4831   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    2.8014    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    1.8052    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    1.4273    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    2.1311    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    3.5890   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    1.1890   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    2.2573    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    0.9446    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    1.0652    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -0.5184    2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.2318   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2850    1.0496    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814   -0.3729    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    0.6231   -0.9562 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  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24  2  1  0
 22  4  1  0
 17  5  1  0
 15  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈F₂O₅

Average Molecular Weight

410.458

Monoisotopic Molecular Weight

410.190480328

IUPAC Name

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

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=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO

InChI Identifier

InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3

InChI Key

WXURHACBFYSXBI-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

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
9-halo-steroid
6-halo-steroid
Halo-steroid
Oxosteroid
Delta-1,4-steroid
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Ketone
Halohydrin
Fluorohydrin
Secondary alcohol
Cyclic ketone
Organofluoride
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Organooxygen compound
Organohalogen 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	1.91	ALOGPS
logP	1.34	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	102.32 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]+	201.284	30932474
DeepCCS	[M-H]-	198.926	30932474
DeepCCS	[M-2H]-	232.604	30932474
DeepCCS	[M+Na]+	207.832	30932474
AllCCS	[M+H]+	195.7	32859911
AllCCS	[M+H-H2O]+	193.3	32859911
AllCCS	[M+NH4]+	197.9	32859911
AllCCS	[M+Na]+	198.6	32859911
AllCCS	[M-H]-	198.7	32859911
AllCCS	[M+Na-2H]-	199.3	32859911
AllCCS	[M+HCOO]-	200.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flumethasone	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	3366.5	Standard polar	33892256
Flumethasone	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	2770.1	Standard non polar	33892256
Flumethasone	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO	2942.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flumethasone,4TMS,isomer #1	CC1CC2C3CC(F)C4=CC(=O)C=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	3068.2	Semi standard non polar	33892256
Flumethasone,4TMS,isomer #1	CC1CC2C3CC(F)C4=CC(=O)C=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	3308.8	Standard non polar	33892256
Flumethasone,4TMS,isomer #1	CC1CC2C3CC(F)C4=CC(=O)C=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	3285.8	Standard polar	33892256
Flumethasone,4TBDMS,isomer #1	CC1CC2C3CC(F)C4=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(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3987.7	Semi standard non polar	33892256
Flumethasone,4TBDMS,isomer #1	CC1CC2C3CC(F)C4=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(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4141.1	Standard non polar	33892256
Flumethasone,4TBDMS,isomer #1	CC1CC2C3CC(F)C4=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(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3571.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3956000000-0d2802875d994014934f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone 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 - Flumethasone 10V, Positive-QTOF	splash10-03kc-0009400000-9461aeac25772ff79027	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone 20V, Positive-QTOF	splash10-03ec-0249200000-87e42a49a521990523dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone 40V, Positive-QTOF	splash10-060u-3982100000-3357bc29c4f4e117f817	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone 10V, Negative-QTOF	splash10-0a6r-0009000000-944e4bca3f57bda06fa2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone 20V, Negative-QTOF	splash10-0pdj-0009000000-a2221c59d390f6236c2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone 40V, Negative-QTOF	splash10-00tr-3926000000-1c10f1aa4ed94a42a82b	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

3258

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3375

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 Flumethasone (HMDB0252336)

MOL for HMDB0252336 (Flumethasone)

3D MOL for HMDB0252336 (Flumethasone)

3D SDF for HMDB0252336 (Flumethasone)

3D-SDF for HMDB0252336 (Flumethasone)

PDB for HMDB0252336 (Flumethasone)

3D PDB for HMDB0252336 (Flumethasone)

SMILES for HMDB0252336 (Flumethasone)

INCHI for HMDB0252336 (Flumethasone)

Structure for HMDB0252336 (Flumethasone)

3D Structure for HMDB0252336 (Flumethasone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra