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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:53 UTC

HMDB ID

HMDB0015181

Secondary Accession Numbers

HMDB15181

Metabolite Identification

Common Name

Fluocinonide

Description

Fluocinonide is only found in individuals that have used or taken this drug. It is a topical glucocorticoid used in the treatment of eczema. [PubChem]Fluocinonide is a potent glucocorticoid steroid used topically as anti-inflammatory agent for the treatment of skin disorders such as eczema. It relieves itching, redness, dryness, crusting, scaling, inflammation, and discomfort. Fluocinonide binds to the cytosolic glucocorticoid receptor. After binding the receptor the newly formed receptor-ligand complex translocates itself into the cell nucleus, where it binds to many glucocorticoid response elements (GRE) in the promoter region of the target genes. The DNA bound receptor then interacts with basic transcription factors, causing the increase in expression of specific target genes. The anti-inflammatory actions of corticosteroids are thought to involve lipocortins, phospholipase A2 inhibitory proteins which, through inhibition arachidonic acid, control the biosynthesis of prostaglandins and leukotrienes. Specifically glucocorticoids induce lipocortin-1 (annexin-1) synthesis, which then binds to cell membranes preventing the phospholipase A2 from coming into contact with its substrate arachidonic acid. This leads to diminished eicosanoid production. Cyclooxygenase (both COX-1 and COX-2) expression is also suppressed, potentiating the effect. In another words, the two main products in inflammation Prostaglandins and Leukotrienes are inhibited by the action of Glucocorticoids. Glucocorticoids also stimulate the lipocortin-1 escaping to the extracellular space, where it binds to the leukocyte membrane receptors and inhibits various inflammatory events: epithelial adhesion, emigration, chemotaxis, phagocytosis, respiratory burst and the release of various inflammatory mediators (lysosomal enzymes, cytokines, tissue plasminogen activator, chemokines etc.) from neutrophils, macrophages and mastocytes. Additionally the immune system is suppressed by corticosteroids due to a decrease in the function of the lymphatic system, a reduction in immunoglobulin and complement concentrations, the precipitation of lymphocytopenia, and interference with antigen-antibody binding. Like other glucocorticoid agents Fluocinolone acetonide acts as a physiological antagonist to insulin by decreasing glycogenesis (formation of glycogen). It also promotes the breakdown of lipids (lipolysis), and proteins, leading to the mobilization of extrahepatic amino acids and ketone bodies. This leads to increased circulating glucose concentrations (in the blood). There is also decreased glycogen formation in the liver.

Structure

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

1047
  Mrv0541 02231215122D          

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M  END

HMDB0015181
     RDKit          3D
Fluocinonide
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M  END

1047
  Mrv0541 02231215122D          

 39 43  0  0  1  0            999 V2000
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    2.5693    0.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
 18  5  1  1  0  0  0
  6 23  2  0  0  0  0
  7 28  1  0  0  0  0
  7 34  1  0  0  0  0
  8 33  2  0  0  0  0
  9 34  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  6  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 37  1  1  0  0  0
 13 15  1  0  0  0  0
 13 23  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  1  0  0  0
 17 18  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  1  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  1  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 27 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015181

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1

> <INCHI_KEY>
WJOHZNCJWYWUJD-IUGZLZTKSA-N

> <FORMULA>
C26H32F2O7

> <MOLECULAR_WEIGHT>
494.5249

> <EXACT_MASS>
494.211609788

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.11980983628406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-8-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.0455239793333324

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.444771252903877

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.551527550902229

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935718211666384

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
120.5647

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluocinonide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015181
     RDKit          3D
Fluocinonide
 67 71  0  0  0  0  0  0  0  0999 V2000
    6.1857    3.5914    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0591    2.7413   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    3.2264   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    1.4333   -0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.5907   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    0.4325   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.0289    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -0.4290   -0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -1.0764   -1.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -2.4283   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793   -3.1677   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275   -2.9822   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943   -2.7294    0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -1.5550    0.8411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7926   -1.3415    1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -0.8150    0.7040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4327   -0.2421    1.1986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2098   -1.3564    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206   -0.7212    2.3604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2393   -1.5657    3.1448 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -0.3742    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645   -0.9682    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0214   -0.6015   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1015   -1.1547   -0.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    0.4182   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988    0.9995   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    0.6871    0.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5308    1.9370    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    0.1515   -0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4271   -1.0566   -0.7306 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    1.0349   -0.9825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4936    2.3861   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    0.6217   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    0.2876    0.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8791    1.4531    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    4.1013   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    3.0219    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    4.4396    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528    1.0743   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -0.4002   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -2.4614   -2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -3.5217   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -4.0215   -2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -2.4867   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -4.0696   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -2.7790   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237   -1.5323    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -0.7024    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647   -2.3693    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -1.5773   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    0.5454    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -2.1845    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -1.6724    2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    0.2491    2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784   -1.7302    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9472    0.6614   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.7520   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    1.9718    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    2.8604    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    1.9699    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    0.9870   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    2.8845   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    1.4431   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -0.2686   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    1.1953    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    1.9688    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    2.1950    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  1
 14  8  1  0
 34 16  1  0
 34  8  1  0
 29 17  1  0
 27 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  1
 15 48  1  0
 15 49  1  0
 16 50  1  6
 17 51  1  1
 18 52  1  0
 18 53  1  0
 19 54  1  1
 22 55  1  0
 25 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 31 61  1  6
 32 62  1  0
 33 63  1  0
 33 64  1  0
 35 65  1  0
 35 66  1  0
 35 67  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1047                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       9.163   2.549   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0       4.534  -1.245   0.000  0.00  0.00           F+0
HETATM    3  O   UNK     0      13.952  -1.630   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.948  -3.880   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       9.970   3.412   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      13.526   0.970   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      16.339  -0.285   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.080   4.404   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      17.905  -2.444   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.304  -0.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.970  -1.208   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.636  -0.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.439  -1.466   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.636   1.102   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.815  -2.863   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.292  -2.705   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.304   1.102   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.970   1.872   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.259   1.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.259  -1.262   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.638   0.332   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.864  -0.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.685  -0.561   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.266  -3.119   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.864   1.134   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.259   3.097   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.298   3.596   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.092  -1.189   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.034  -4.453   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.772  -2.800   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.411   1.958   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.864   4.453   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.411   3.629   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.745  -0.912   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.991  -0.008   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       8.974  -1.934   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.646  -1.670   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      11.315  -3.990   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.796   0.144   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   22                                                            
CONECT    3   13   24                                                       
CONECT    4   15   24                                                       
CONECT    5   18                                                            
CONECT    6   23                                                            
CONECT    7   28   34                                                       
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10   11   13   17   21                                             
CONECT   11   10   12   16   36                                             
CONECT   12   11   14   20   37                                             
CONECT   13    3   10   15   23                                             
CONECT   14    1   12   18   19                                             
CONECT   15    4   13   16   38                                             
CONECT   16   11   15                                                       
CONECT   17   10   18                                                       
CONECT   18    5   14   17                                                  
CONECT   19   14   25   26   27                                             
CONECT   20   12   22                                                       
CONECT   21   10                                                            
CONECT   22    2   20   25   39                                             
CONECT   23    6   13   28                                                  
CONECT   24    3    4   29   30                                             
CONECT   25   19   22   31                                                  
CONECT   26   19                                                            
CONECT   27   19   32                                                       
CONECT   28    7   23                                                       
CONECT   29   24                                                            
CONECT   30   24                                                            
CONECT   31   25   33                                                       
CONECT   32   27   33                                                       
CONECT   33    8   31   32                                                  
CONECT   34    7    9   35                                                  
CONECT   35   34                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   15                                                            
CONECT   39   22                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0015181
HETATM    1  C1  UNL     1       6.186   3.591   0.092  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.059   2.741  -0.338  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.906   3.226  -0.361  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.247   1.433  -0.713  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.198   0.591  -1.127  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.207   0.433  -0.030  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.415   1.029   1.005  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.982  -0.429  -0.173  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.000  -1.076  -1.414  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.069  -2.428  -1.216  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.979  -3.168  -2.007  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.427  -2.982  -1.638  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.894  -2.729   0.108  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.040  -1.555   0.841  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.793  -1.341   1.724  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.144  -0.815   0.704  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.433  -0.242   1.199  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.210  -1.356   1.869  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.521  -0.721   2.360  1.00  0.00           C  
HETATM   20  F1  UNL     1      -4.239  -1.566   3.145  1.00  0.00           F  
HETATM   21  C15 UNL     1      -4.248  -0.374   1.081  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.364  -0.968   0.746  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.021  -0.601  -0.491  1.00  0.00           C  
HETATM   24  O6  UNL     1      -7.102  -1.155  -0.846  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.423   0.418  -1.330  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.299   0.999  -0.966  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.567   0.687   0.279  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.531   1.937   1.128  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.209   0.151  -0.046  1.00  0.00           C  
HETATM   30  F2  UNL     1      -2.427  -1.057  -0.731  1.00  0.00           F  
HETATM   31  C23 UNL     1      -1.460   1.035  -0.983  1.00  0.00           C  
HETATM   32  O7  UNL     1      -1.494   2.386  -0.613  1.00  0.00           O  
HETATM   33  C24 UNL     1      -0.039   0.622  -1.224  1.00  0.00           C  
HETATM   34  C25 UNL     1       0.696   0.288   0.049  1.00  0.00           C  
HETATM   35  C26 UNL     1       0.879   1.453   0.945  1.00  0.00           C  
HETATM   36  H1  UNL     1       6.673   4.101  -0.786  1.00  0.00           H  
HETATM   37  H2  UNL     1       6.967   3.022   0.603  1.00  0.00           H  
HETATM   38  H3  UNL     1       5.845   4.440   0.746  1.00  0.00           H  
HETATM   39  H4  UNL     1       3.753   1.074  -2.023  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.627  -0.400  -1.452  1.00  0.00           H  
HETATM   41  H6  UNL     1       0.494  -2.461  -2.712  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.200  -3.522  -1.310  1.00  0.00           H  
HETATM   43  H8  UNL     1       1.444  -4.022  -2.506  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.701  -2.487  -2.595  1.00  0.00           H  
HETATM   45  H10 UNL     1       3.342  -4.070  -1.832  1.00  0.00           H  
HETATM   46  H11 UNL     1       4.199  -2.779  -0.863  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.924  -1.532   1.486  1.00  0.00           H  
HETATM   48  H13 UNL     1       0.998  -0.702   2.580  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.465  -2.369   2.013  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.370  -1.577  -0.035  1.00  0.00           H  
HETATM   51  H16 UNL     1      -1.320   0.545   1.935  1.00  0.00           H  
HETATM   52  H17 UNL     1      -2.426  -2.185   1.158  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.650  -1.672   2.752  1.00  0.00           H  
HETATM   54  H19 UNL     1      -3.271   0.249   2.833  1.00  0.00           H  
HETATM   55  H20 UNL     1      -5.778  -1.730   1.408  1.00  0.00           H  
HETATM   56  H21 UNL     1      -5.947   0.661  -2.248  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.883   1.752  -1.615  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.750   1.972   1.878  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.509   2.860   0.514  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.514   1.970   1.672  1.00  0.00           H  
HETATM   61  H26 UNL     1      -1.980   0.987  -1.969  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.699   2.884  -0.923  1.00  0.00           H  
HETATM   63  H28 UNL     1       0.461   1.443  -1.781  1.00  0.00           H  
HETATM   64  H29 UNL     1      -0.020  -0.269  -1.884  1.00  0.00           H  
HETATM   65  H30 UNL     1       1.330   1.195   1.920  1.00  0.00           H  
HETATM   66  H31 UNL     1      -0.078   1.969   1.207  1.00  0.00           H  
HETATM   67  H32 UNL     1       1.527   2.195   0.445  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   39   40
CONECT    6    7    7    8
CONECT    8    9   14   34
CONECT    9   10
CONECT   10   11   12   13
CONECT   11   41   42   43
CONECT   12   44   45   46
CONECT   13   14
CONECT   14   15   47
CONECT   15   16   48   49
CONECT   16   17   34   50
CONECT   17   18   29   51
CONECT   18   19   52   53
CONECT   19   20   21   54
CONECT   21   22   22   27
CONECT   22   23   55
CONECT   23   24   24   25
CONECT   25   26   26   56
CONECT   26   27   57
CONECT   27   28   29
CONECT   28   58   59   60
CONECT   29   30   31
CONECT   31   32   33   61
CONECT   32   62
CONECT   33   34   63   64
CONECT   34   35
CONECT   35   65   66   67
END

HMDB0015181
     RDKit          3D
Fluocinonide
 67 71  0  0  0  0  0  0  0  0999 V2000
    6.1857    3.5914    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0591    2.7413   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    3.2264   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    1.4333   -0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.5907   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    0.4325   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.0289    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -0.4290   -0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -1.0764   -1.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -2.4283   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793   -3.1677   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275   -2.9822   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943   -2.7294    0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -1.5550    0.8411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7926   -1.3415    1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -0.8150    0.7040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4327   -0.2421    1.1986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2098   -1.3564    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206   -0.7212    2.3604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2393   -1.5657    3.1448 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -0.3742    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645   -0.9682    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0214   -0.6015   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1015   -1.1547   -0.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    0.4182   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988    0.9995   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    0.6871    0.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5308    1.9370    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    0.1515   -0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4271   -1.0566   -0.7306 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    1.0349   -0.9825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4936    2.3861   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    0.6217   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    0.2876    0.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8791    1.4531    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    4.1013   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    3.0219    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    4.4396    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528    1.0743   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -0.4002   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -2.4614   -2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -3.5217   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -4.0215   -2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -2.4867   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -4.0696   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -2.7790   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237   -1.5323    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -0.7024    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647   -2.3693    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -1.5773   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    0.5454    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -2.1845    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -1.6724    2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    0.2491    2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784   -1.7302    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9472    0.6614   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.7520   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    1.9718    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    2.8604    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    1.9699    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    0.9870   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    2.8845   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    1.4431   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -0.2686   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    1.1953    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    1.9688    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    2.1950    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  1
 14  8  1  0
 34 16  1  0
 34  8  1  0
 29 17  1  0
 27 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  1
 15 48  1  0
 15 49  1  0
 16 50  1  6
 17 51  1  1
 18 52  1  0
 18 53  1  0
 19 54  1  1
 22 55  1  0
 25 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 31 61  1  6
 32 62  1  0
 33 63  1  0
 33 64  1  0
 35 65  1  0
 35 66  1  0
 35 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lidex	Kegg
Vanos	Kegg
Fluocinolide	HMDB
Fluocinolide acetate	HMDB
Fluocinolone acetonide acetate	HMDB
Fluocinonide emulsified base	HMDB
Bioglan brand OF fluocinonide	HMDB
FAPG, fluocinonide	HMDB
Fluocinolone acetonide 21 acetate	HMDB
Medicis brand OF fluocinonide	HMDB
Novoter	HMDB
Optimapharma brand OF fluocinonide	HMDB
Topsyn	HMDB
Acetonide 21-acetate, fluocinolone	HMDB
Clariana brand OF fluocinonide	HMDB
Fluocinolone acetonide 21-acetate	HMDB
Fluocinonide fapg	HMDB
Klariderm	HMDB
Lyderm	HMDB
Grünenthal brand OF fluocinonide	HMDB
Lidemol	HMDB
Syntex brand OF fluocinonide	HMDB
Tiamol	HMDB
Yamanouchi brand OF fluocinonide	HMDB
Metosyn	HMDB
Teofarma brand OF fluocinonide	HMDB
Topsym	HMDB
Topsyne	HMDB

Chemical Formula

C₂₆H₃₂F₂O₇

Average Molecular Weight

494.5249

Monoisotopic Molecular Weight

494.211609788

IUPAC Name

2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-8-yl]-2-oxoethyl acetate

Traditional Name

fluocinonide

CAS Registry Number

356-12-7

SMILES

[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O

InChI Identifier

InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1

InChI Key

WJOHZNCJWYWUJD-IUGZLZTKSA-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
6-halo-steroid
Halo-steroid
Hydroxysteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
Delta-1,4-steroid
Ketal
Alpha-acyloxy ketone
Meta-dioxolane
Cyclic alcohol
Cyclic ketone
Ketone
Secondary alcohol
Halohydrin
Carboxylic acid ester
Fluorohydrin
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxide
Organic oxygen compound
Alcohol
Alkyl halide
Carbonyl group
Organohalogen compound
Organofluoride
Organooxygen compound
Alkyl fluoride
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0015181)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	309 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.017 g/L	Not Available
LogP	1.9	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	229.874	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001186

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.05	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.55	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	120.56 m³·mol⁻¹	ChemAxon
Polarizability	49.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	241.817	30932474
DeepCCS	[M+Na]+	216.155	30932474
AllCCS	[M+H]+	212.1	32859911
AllCCS	[M+H-H2O]+	210.4	32859911
AllCCS	[M+NH4]+	213.7	32859911
AllCCS	[M+Na]+	214.1	32859911
AllCCS	[M-H]-	214.1	32859911
AllCCS	[M+Na-2H]-	215.6	32859911
AllCCS	[M+HCOO]-	217.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluocinonide	[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O	3901.9	Standard polar	33892256
Fluocinonide	[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O	2973.1	Standard non polar	33892256
Fluocinonide	[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O	3726.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fluocinonide,1TMS,isomer #1	CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]12C	3199.0	Semi standard non polar	33892256
Fluocinonide,1TMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	3311.3	Semi standard non polar	33892256
Fluocinonide,2TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]12C	3249.1	Semi standard non polar	33892256
Fluocinonide,2TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]12C	3369.3	Standard non polar	33892256
Fluocinonide,2TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]12C	3721.3	Standard polar	33892256
Fluocinonide,1TBDMS,isomer #1	CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]12C	3434.6	Semi standard non polar	33892256
Fluocinonide,1TBDMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	3533.7	Semi standard non polar	33892256
Fluocinonide,2TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]12C	3696.7	Semi standard non polar	33892256
Fluocinonide,2TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]12C	3806.6	Standard non polar	33892256
Fluocinonide,2TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]12C	3863.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinonide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-2970300000-b28abd90df71a08d5830	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinonide GC-MS (1 TMS) - 70eV, Positive	splash10-0uxv-8826190000-2fbadbdcb0a9e253ca76	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluocinonide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluocinonide LC-ESI-qTof , Positive-QTOF	splash10-05p9-0489400000-cb64b15c0db3ac6d9647	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluocinonide , positive-QTOF	splash10-05p9-0489400000-cb64b15c0db3ac6d9647	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinonide 10V, Positive-QTOF	splash10-002k-1000900000-e5fb75b78cc935feaae5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinonide 20V, Positive-QTOF	splash10-000i-0131900000-536fef6403492e1fa2c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinonide 40V, Positive-QTOF	splash10-06vl-3090100000-1ba50606e9f8460db6f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinonide 10V, Negative-QTOF	splash10-052f-9004700000-80b0fde09a680751d47d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinonide 20V, Negative-QTOF	splash10-0a4i-9001300000-af17f3d6e24dac3b4d87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinonide 40V, Negative-QTOF	splash10-0a4i-9103000000-dc678ae7667181f4963f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinonide 10V, Positive-QTOF	splash10-002b-0002900000-e3fc2590054d37633c94	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinonide 20V, Positive-QTOF	splash10-00mk-0011900000-363237e4357a441d0fa0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinonide 40V, Positive-QTOF	splash10-0006-2593700000-aa24051f16cec875596c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinonide 10V, Negative-QTOF	splash10-052f-3000900000-ae14e057a2b93ea32666	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinonide 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluocinonide 40V, Negative-QTOF	splash10-0a4l-9300200000-d5906f7ea807d5bbb4d8	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01047	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01047	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01047

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9265

KEGG Compound ID

C07007

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fluocinonide

METLIN ID

Not Available

PubChem Compound

9642

PDB ID

Not Available

ChEBI ID

519542

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)

Download (PDF)

General References

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

Showing metabocard for Fluocinonide (HMDB0015181)

MOL for HMDB0015181 (Fluocinonide)

3D MOL for HMDB0015181 (Fluocinonide)

3D SDF for HMDB0015181 (Fluocinonide)

3D-SDF for HMDB0015181 (Fluocinonide)

PDB for HMDB0015181 (Fluocinonide)

3D PDB for HMDB0015181 (Fluocinonide)

SMILES for HMDB0015181 (Fluocinonide)

INCHI for HMDB0015181 (Fluocinonide)

Structure for HMDB0015181 (Fluocinonide)

3D Structure for HMDB0015181 (Fluocinonide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra