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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:04 UTC

HMDB ID

HMDB0015676

Secondary Accession Numbers

HMDB15676

Metabolite Identification

Common Name

Difluprednate

Description

Difluprednate is only found in individuals that have used or taken this drug. It is a topical corticosteroid indicated for the treatment of inflammation and pain associated with ocular surgery. It was approved by the US Food and Drug Administration (FDA) on June 24, 2008. Corticosteroids are thought to act by the induction of phospholipase A2 inhibitory proteins (lipocortins). It is postulated that these proteins control the biosynthesis of potent mediators of inflammation such as prostaglandins and leukotrienes by inhibiting the release of their common precursor arachidonic acid. Arachidonic acid is released from membrane phospholipids by phospholipase A2.

Structure

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

  Mrv1652307241917552D          

 38 41  0  0  0  0            999 V2000
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 9999.282610000.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22  8  1  6  0  0  0
 17 21  1  0  0  0  0
 21  1  1  1  0  0  0
 34 33  1  0  0  0  0
M  END

HMDB0015676
     RDKit          3D
Difluprednate
 70 73  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652307241917552D          

 38 41  0  0  0  0            999 V2000
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 34 35  1  0  0  0  0
 34 38  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 21  1  0  0  0  0
 32 24  1  0  0  0  0
 20 22  1  0  0  0  0
 22  8  1  6  0  0  0
 17 21  1  0  0  0  0
 21  1  1  1  0  0  0
 34 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015676

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
WYQPLTPSGFELIB-JTQPXKBDSA-N

> <FORMULA>
C27H34F2O7

> <MOLECULAR_WEIGHT>
508.5515

> <EXACT_MASS>
508.227259852

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.44677142386196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1,8-difluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl butanoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.004232892999999

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.456065872532605

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.553357631146369

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935188263547813

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000003

> <JCHEM_REFRACTIVITY>
125.37559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1,8-difluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015676
     RDKit          3D
Difluprednate
 70 73  0  0  0  0  0  0  0  0999 V2000
   -4.7759   -1.2506    3.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7599    0.1936    2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    0.5694    2.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278   -0.3266    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.2007    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -0.1573    0.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -1.0469   -0.6498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5095   -0.8792   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   -1.7637   -2.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    0.1864   -1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    1.2672   -1.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    2.3492   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    3.4811   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    2.2955   -2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -2.4256   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -2.2670    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -0.9784    0.3625 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9857   -0.9315    0.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7639   -1.3567    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -1.2369    1.1108 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9380   -1.3759    2.2793 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600    0.0572    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    0.6986    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    1.9717    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440    2.5830    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2226    2.4582   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    1.8005   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    0.5421   -0.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9103   -0.4911   -1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    0.5240   -0.1407 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4521    1.1074    1.1458 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    1.2331   -0.8033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6511    2.3348   -1.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    0.3920   -1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -0.8868   -1.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3471   -2.0897   -1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818   -1.8945    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -1.6405    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529   -1.3165    4.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5271    0.2662    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006    0.8492    3.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.4384    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    1.6323    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423   -0.2309   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    0.5664   -2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    3.6616    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407    4.3993   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644    3.3435    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -2.7042    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -3.2305   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -3.1504    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -2.1399    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -0.1134    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -1.5608   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -2.3596    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -0.6573    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -2.0440    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    0.2877    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    3.4159   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    2.2899   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -0.4219   -2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -0.1792   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -1.5043   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    1.6768   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    2.8999   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.2246   -2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    1.0354   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -1.7836   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -2.4971   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -2.9383   -1.2402 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  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  6
 35  7  1  0
 35 17  1  0
 30 18  1  0
 28 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  1
 18 54  1  6
 19 55  1  0
 19 56  1  0
 20 57  1  6
 23 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 32 64  1  1
 33 65  1  0
 34 66  1  0
 34 67  1  0
 36 68  1  0
 36 69  1  0
 36 70  1  0
M  END

HEADER    PROTEIN                                 24-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUL-19         0                                  
HETATM    1  C   UNK     0    8666.6598669.007   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8662.6618668.232   0.000  0.00  0.00           O+0
HETATM    3  F   UNK     0    8663.9968664.365   0.000  0.00  0.00           F+0
HETATM    4  C   UNK     0    8662.6658666.672   0.000  0.00  0.00           C+0
HETATM    5  F   UNK     0    8663.9968661.258   0.000  0.00  0.00           F+0
HETATM    6  O   UNK     0    8658.6638662.808   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0    8665.3288666.672   0.000  0.00  0.00           H+0
HETATM    8  H   UNK     0    8666.6598664.365   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0    8661.3328665.893   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8659.9988665.123   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8659.9988663.583   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.3328662.813   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.6638665.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8662.6638663.583   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8663.9978662.813   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.3308663.583   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.3288668.223   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8663.9948667.453   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8663.9948665.912   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8665.3288665.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8666.6628667.452   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8666.6628665.913   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.1268665.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8669.0328666.683   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8668.1268669.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8669.4608670.241   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8670.7978669.470   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8672.1308670.241   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8673.4718669.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8672.1308671.782   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0    8666.7898670.241   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0    8668.1268667.929   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0    8669.4608668.699   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0    8670.7978667.929   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8672.1308668.699   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8673.4718667.929   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8674.8048668.699   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0    8670.7978666.387   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   13                                                            
CONECT    5   15                                                            
CONECT    6   11                                                            
CONECT    7   20                                                            
CONECT    8   22                                                            
CONECT    9   10   13                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    6                                                  
CONECT   12   11   14                                                       
CONECT   13   14    9    4   19                                             
CONECT   14   13   15   12                                                  
CONECT   15   14   16    5                                                  
CONECT   16   15   20                                                       
CONECT   17   18   21                                                       
CONECT   18   17   19    2                                                  
CONECT   19   18   20   13    3                                             
CONECT   20   19   16    7   22                                             
CONECT   21   22   32   17    1                                             
CONECT   22   21   23   20    8                                             
CONECT   23   22   24                                                       
CONECT   24   23   32                                                       
CONECT   25   26   31   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25                                                            
CONECT   32   25   33   21   24                                             
CONECT   33   32   34                                                       
CONECT   34   35   38   33                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   34                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0015676
HETATM    1  C1  UNL     1      -4.776  -1.251   3.243  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.760   0.194   2.760  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.395   0.569   2.233  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.028  -0.327   1.079  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.874  -1.201   0.759  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.800  -0.157   0.430  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.524  -1.047  -0.650  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.509  -0.879  -1.688  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.547  -1.764  -2.576  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.492   0.186  -1.876  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.452   1.267  -1.017  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.316   2.349  -1.076  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.235   3.481  -0.139  1.00  0.00           C  
HETATM   14  O5  UNL     1      -5.193   2.296  -2.004  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.391  -2.426  -0.043  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.095  -2.267   0.788  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.503  -0.978   0.363  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.986  -0.932   0.179  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.764  -1.357   1.364  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.238  -1.237   1.111  1.00  0.00           C  
HETATM   21  F1  UNL     1       4.938  -1.376   2.279  1.00  0.00           F  
HETATM   22  C16 UNL     1       4.560   0.057   0.415  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.598   0.699   0.855  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.039   1.972   0.283  1.00  0.00           C  
HETATM   25  O6  UNL     1       7.044   2.583   0.714  1.00  0.00           O  
HETATM   26  C19 UNL     1       5.223   2.458  -0.814  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.176   1.801  -1.242  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.710   0.542  -0.690  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.910  -0.491  -1.810  1.00  0.00           C  
HETATM   30  C23 UNL     1       2.315   0.524  -0.141  1.00  0.00           C  
HETATM   31  F2  UNL     1       2.452   1.107   1.146  1.00  0.00           F  
HETATM   32  C24 UNL     1       1.232   1.233  -0.803  1.00  0.00           C  
HETATM   33  O7  UNL     1       1.651   2.335  -1.501  1.00  0.00           O  
HETATM   34  C25 UNL     1       0.316   0.392  -1.668  1.00  0.00           C  
HETATM   35  C26 UNL     1      -0.073  -0.887  -1.075  1.00  0.00           C  
HETATM   36  C27 UNL     1       0.347  -2.090  -1.862  1.00  0.00           C  
HETATM   37  H1  UNL     1      -5.382  -1.894   2.580  1.00  0.00           H  
HETATM   38  H2  UNL     1      -3.742  -1.640   3.387  1.00  0.00           H  
HETATM   39  H3  UNL     1      -5.253  -1.317   4.255  1.00  0.00           H  
HETATM   40  H4  UNL     1      -5.527   0.266   1.934  1.00  0.00           H  
HETATM   41  H5  UNL     1      -5.101   0.849   3.558  1.00  0.00           H  
HETATM   42  H6  UNL     1      -2.678   0.438   3.069  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.429   1.632   1.937  1.00  0.00           H  
HETATM   44  H8  UNL     1      -4.542  -0.231  -1.829  1.00  0.00           H  
HETATM   45  H9  UNL     1      -3.412   0.566  -2.933  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.189   3.662   0.197  1.00  0.00           H  
HETATM   47  H11 UNL     1      -4.541   4.399  -0.680  1.00  0.00           H  
HETATM   48  H12 UNL     1      -4.864   3.343   0.773  1.00  0.00           H  
HETATM   49  H13 UNL     1      -2.158  -2.704   0.671  1.00  0.00           H  
HETATM   50  H14 UNL     1      -1.259  -3.231  -0.799  1.00  0.00           H  
HETATM   51  H15 UNL     1       0.536  -3.150   0.752  1.00  0.00           H  
HETATM   52  H16 UNL     1      -0.366  -2.140   1.882  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.105  -0.113   0.897  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.232  -1.561  -0.684  1.00  0.00           H  
HETATM   55  H19 UNL     1       2.486  -2.360   1.743  1.00  0.00           H  
HETATM   56  H20 UNL     1       2.504  -0.657   2.214  1.00  0.00           H  
HETATM   57  H21 UNL     1       4.541  -2.044   0.424  1.00  0.00           H  
HETATM   58  H22 UNL     1       6.195   0.288   1.700  1.00  0.00           H  
HETATM   59  H23 UNL     1       5.534   3.416  -1.267  1.00  0.00           H  
HETATM   60  H24 UNL     1       3.691   2.290  -2.106  1.00  0.00           H  
HETATM   61  H25 UNL     1       3.113  -0.422  -2.561  1.00  0.00           H  
HETATM   62  H26 UNL     1       4.850  -0.179  -2.365  1.00  0.00           H  
HETATM   63  H27 UNL     1       4.041  -1.504  -1.465  1.00  0.00           H  
HETATM   64  H28 UNL     1       0.514   1.677  -0.015  1.00  0.00           H  
HETATM   65  H29 UNL     1       0.866   2.900  -1.770  1.00  0.00           H  
HETATM   66  H30 UNL     1       0.820   0.225  -2.639  1.00  0.00           H  
HETATM   67  H31 UNL     1      -0.573   1.035  -1.898  1.00  0.00           H  
HETATM   68  H32 UNL     1       1.194  -1.784  -2.554  1.00  0.00           H  
HETATM   69  H33 UNL     1      -0.450  -2.497  -2.492  1.00  0.00           H  
HETATM   70  H34 UNL     1       0.706  -2.938  -1.240  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   15   35
CONECT    8    9    9   10
CONECT   10   11   44   45
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   46   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   35   53
CONECT   18   19   30   54
CONECT   19   20   55   56
CONECT   20   21   22   57
CONECT   22   23   23   28
CONECT   23   24   58
CONECT   24   25   25   26
CONECT   26   27   27   59
CONECT   27   28   60
CONECT   28   29   30
CONECT   29   61   62   63
CONECT   30   31   32
CONECT   32   33   34   64
CONECT   33   65
CONECT   34   35   66   67
CONECT   35   36
CONECT   36   68   69   70
END

HMDB0015676
     RDKit          3D
Difluprednate
 70 73  0  0  0  0  0  0  0  0999 V2000
   -4.7759   -1.2506    3.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7599    0.1936    2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    0.5694    2.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278   -0.3266    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.2007    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -0.1573    0.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -1.0469   -0.6498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5095   -0.8792   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   -1.7637   -2.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    0.1864   -1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    1.2672   -1.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    2.3492   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    3.4811   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    2.2955   -2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -2.4256   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -2.2670    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -0.9784    0.3625 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9857   -0.9315    0.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7639   -1.3567    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -1.2369    1.1108 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9380   -1.3759    2.2793 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600    0.0572    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    0.6986    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    1.9717    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440    2.5830    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2226    2.4582   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    1.8005   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    0.5421   -0.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9103   -0.4911   -1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    0.5240   -0.1407 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4521    1.1074    1.1458 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    1.2331   -0.8033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6511    2.3348   -1.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    0.3920   -1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -0.8868   -1.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3471   -2.0897   -1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818   -1.8945    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -1.6405    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529   -1.3165    4.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5271    0.2662    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006    0.8492    3.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.4384    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    1.6323    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423   -0.2309   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    0.5664   -2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    3.6616    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407    4.3993   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644    3.3435    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -2.7042    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -3.2305   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -3.1504    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -2.1399    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -0.1134    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -1.5608   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -2.3596    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -0.6573    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -2.0440    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    0.2877    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    3.4159   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    2.2899   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -0.4219   -2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -0.1792   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -1.5043   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    1.6768   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    2.8999   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.2246   -2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    1.0354   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -1.7836   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -2.4971   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -2.9383   -1.2402 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  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  6
 35  7  1  0
 35 17  1  0
 30 18  1  0
 28 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  1
 18 54  1  6
 19 55  1  0
 19 56  1  0
 20 57  1  6
 23 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 32 64  1  1
 33 65  1  0
 34 66  1  0
 34 67  1  0
 36 68  1  0
 36 69  1  0
 36 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Durezol	Kegg
Difluprednic acid	Generator
DFBA	HMDB
Difluoroprednisolone butyrate acetate	HMDB
Epitopic	HMDB
(6alpha,11beta)-21-(Acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dione	HMDB
(6Α,11β)-21-(acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dione	HMDB
6alpha,9-Difluoroprednisolone 21-acetate 17-butyrate	HMDB
6alpha,9alpha-Difluoroprednisolone 21-acetate 17-butyrate	HMDB
6Α,9-difluoroprednisolone 21-acetate 17-butyrate	HMDB
6Α,9α-difluoroprednisolone 21-acetate 17-butyrate	HMDB
Difluprednate	HMDB

Chemical Formula

C₂₇H₃₄F₂O₇

Average Molecular Weight

508.5515

Monoisotopic Molecular Weight

508.227259852

IUPAC Name

(1R,2S,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1,8-difluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl butanoate

Traditional Name

(1R,2S,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1,8-difluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl butanoate

CAS Registry Number

23674-86-4

SMILES

[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

InChI Identifier

InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1

InChI Key

WYQPLTPSGFELIB-JTQPXKBDSA-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
Steroid ester
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Oxosteroid
9-halo-steroid
6-halo-steroid
Halo-steroid
Hydroxysteroid
Delta-1,4-steroid
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Fluorohydrin
Ketone
Halohydrin
Carboxylic acid derivative
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Alkyl halide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

butyrate ester (CHEBI:31485 )
corticosteroid hormone (CHEBI:31485 )

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: HMDB0015676)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0097 g/L	ALOGPS
logP	3.28	ALOGPS
logP	3	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.55	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.38 m³·mol⁻¹	ChemAxon
Polarizability	51.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	248.754	30932474
DeepCCS	[M+Na]+	223.391	30932474
AllCCS	[M+H]+	215.1	32859911
AllCCS	[M+H-H2O]+	213.5	32859911
AllCCS	[M+NH4]+	216.6	32859911
AllCCS	[M+Na]+	217.0	32859911
AllCCS	[M-H]-	215.2	32859911
AllCCS	[M+Na-2H]-	216.9	32859911
AllCCS	[M+HCOO]-	218.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Difluprednate	[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	4103.8	Standard polar	33892256
Difluprednate	[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	3174.4	Standard non polar	33892256
Difluprednate	[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	3575.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Difluprednate,1TMS,isomer #1	CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[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@@]21C	3439.2	Semi standard non polar	33892256
Difluprednate,1TMS,isomer #2	CCCC(=O)O[C@]1(C(=COC(C)=O)O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3553.7	Semi standard non polar	33892256
Difluprednate,2TMS,isomer #1	CCCC(=O)O[C@]1(C(=COC(C)=O)O[Si](C)(C)C)CC[C@H]2[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@@]21C	3472.3	Semi standard non polar	33892256
Difluprednate,2TMS,isomer #1	CCCC(=O)O[C@]1(C(=COC(C)=O)O[Si](C)(C)C)CC[C@H]2[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@@]21C	3428.2	Standard non polar	33892256
Difluprednate,2TMS,isomer #1	CCCC(=O)O[C@]1(C(=COC(C)=O)O[Si](C)(C)C)CC[C@H]2[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@@]21C	3976.4	Standard polar	33892256
Difluprednate,1TBDMS,isomer #1	CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[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@@]21C	3680.2	Semi standard non polar	33892256
Difluprednate,1TBDMS,isomer #2	CCCC(=O)O[C@]1(C(=COC(C)=O)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3782.1	Semi standard non polar	33892256
Difluprednate,2TBDMS,isomer #1	CCCC(=O)O[C@]1(C(=COC(C)=O)O[Si](C)(C)C(C)(C)C)CC[C@H]2[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@@]21C	3932.9	Semi standard non polar	33892256
Difluprednate,2TBDMS,isomer #1	CCCC(=O)O[C@]1(C(=COC(C)=O)O[Si](C)(C)C(C)(C)C)CC[C@H]2[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@@]21C	3836.9	Standard non polar	33892256
Difluprednate,2TBDMS,isomer #1	CCCC(=O)O[C@]1(C(=COC(C)=O)O[Si](C)(C)C(C)(C)C)CC[C@H]2[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@@]21C	4123.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Difluprednate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9552400000-33149d34148cf703e294	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Difluprednate GC-MS (1 TMS) - 70eV, Positive	splash10-01bc-7109060000-ef2a03a71e2849341faf	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difluprednate , positive-QTOF	splash10-03fs-2791000000-5b24de22e5f9ba4a3025	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difluprednate 10V, Positive-QTOF	splash10-05fu-3000920000-b801ea0df202926edf9d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difluprednate 20V, Positive-QTOF	splash10-00di-9016800000-c3f8033bb4780f75f100	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difluprednate 40V, Positive-QTOF	splash10-002u-5094100000-e2ed059be58e5c296d46	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difluprednate 10V, Negative-QTOF	splash10-0a4i-9000430000-b82076e5cf29c0fc4925	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difluprednate 20V, Negative-QTOF	splash10-0a4i-9001200000-9712484230dd49ea0ca4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difluprednate 40V, Negative-QTOF	splash10-0a4i-9001000000-b1b809bc178ec908ff1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difluprednate 10V, Positive-QTOF	splash10-0a4i-1001960000-b5a5d1007ea1eb1a077b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difluprednate 20V, Positive-QTOF	splash10-052f-2013920000-ac8bcafa6e08ca559470	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difluprednate 40V, Positive-QTOF	splash10-0fkd-2359200000-a40556c9d6dda3e763ec	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difluprednate 10V, Negative-QTOF	splash10-0a4i-9102130000-1c706b05a05d8f13faf8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difluprednate 20V, Negative-QTOF	splash10-0a4j-9006000000-b8db7d4e3e345832eed1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difluprednate 40V, Negative-QTOF	splash10-05my-9004000000-6def3190656c1f1685b2	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 DB06781	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06781	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06781

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

391990

KEGG Compound ID

C12695

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Difluprednate

METLIN ID

Not Available

PubChem Compound

443936

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

Morton KD, Van de Kar LD, Brownfield MS, Bethea CL: Neuronal cell bodies in the hypothalamic paraventricular nucleus mediate stress-induced renin and corticosterone secretion. Neuroendocrinology. 1989 Jul;50(1):73-80. [PubMed:2666872 ]
Korenfeld MS, Silverstein SM, Cooke DL, Vogel R, Crockett RS: Difluprednate ophthalmic emulsion 0.05% for postoperative inflammation and pain. J Cataract Refract Surg. 2009 Jan;35(1):26-34. doi: 10.1016/j.jcrs.2008.09.024. [PubMed:19101421 ]
Jamal KN, Callanan DG: The role of difluprednate ophthalmic emulsion in clinical practice. Clin Ophthalmol. 2009;3:381-90. Epub 2009 Jun 29. [PubMed:19668594 ]
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.
Epocrates [Link]

Showing metabocard for Difluprednate (HMDB0015676)

MOL for HMDB0015676 (Difluprednate)

3D MOL for HMDB0015676 (Difluprednate)

3D SDF for HMDB0015676 (Difluprednate)

3D-SDF for HMDB0015676 (Difluprednate)

PDB for HMDB0015676 (Difluprednate)

3D PDB for HMDB0015676 (Difluprednate)

SMILES for HMDB0015676 (Difluprednate)

INCHI for HMDB0015676 (Difluprednate)

Structure for HMDB0015676 (Difluprednate)

3D Structure for HMDB0015676 (Difluprednate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra