MiMeDB: Showing metabocard for Fluconazole (MMDBc0053248)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:18:34 UTC

Update Date

2022-09-01 02:19:42 UTC

MiMeDB ID

MMDBc0053248

Metabolite Identification

Common Name

Fluconazole

Description

Structure

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

HMDB0014342
     RDKit          3D
Fluconazole
 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.0245   -0.4179    1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.1426    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.9912   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -1.0623   -0.8594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -1.8601   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -1.6517   -0.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -0.7399   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -0.4019   -1.6881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    1.3346    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    1.9824    0.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    2.3598   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    2.9204    0.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    2.8965    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    2.3161    1.6686 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.4480    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    0.4674   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    0.1354   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -1.1338    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935   -1.4755    0.0912 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -2.0751    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -1.6994    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -2.6074    0.8909 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -0.2777    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.6294   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -2.0572   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -2.5385    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407   -0.3615   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    1.7122    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    1.6334   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    2.2819   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    3.2506    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.4647   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    0.8987   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -3.0831    0.7848 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  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  8  4  1  0
 14 10  1  0
 21 15  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 20 34  1  0
M  END

196
  Mrv0541 02231214302D          

 22 24  0  0  0  0            999 V2000
    1.6500   -0.2897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.7647    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    1.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    0.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    2.7647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117   -0.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 18  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053248

> <DATABASE_NAME>
MIME

> <SMILES>
OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

> <INCHI_KEY>
RFHAOTPXVQNOHP-UHFFFAOYSA-N

> <FORMULA>
C13H12F2N6O

> <MOLECULAR_WEIGHT>
306.2708

> <EXACT_MASS>
306.104065446

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.521181986617826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.5609582823333339

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.707208218459204

> <JCHEM_PKA_STRONGEST_BASIC>
2.563235647156804

> <JCHEM_POLAR_SURFACE_AREA>
81.65

> <JCHEM_REFRACTIVITY>
97.1995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluconazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014342
     RDKit          3D
Fluconazole
 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.0245   -0.4179    1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.1426    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.9912   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -1.0623   -0.8594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -1.8601   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -1.6517   -0.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -0.7399   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -0.4019   -1.6881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    1.3346    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    1.9824    0.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    2.3598   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    2.9204    0.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    2.8965    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    2.3161    1.6686 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.4480    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    0.4674   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    0.1354   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -1.1338    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935   -1.4755    0.0912 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -2.0751    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -1.6994    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -2.6074    0.8909 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -0.2777    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.6294   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -2.0572   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -2.5385    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407   -0.3615   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    1.7122    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    1.6334   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    2.2819   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    3.2506    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.4647   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    0.8987   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -3.0831    0.7848 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  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  8  4  1  0
 14 10  1  0
 21 15  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 196                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       3.080  -0.541   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0       5.747  -5.161   0.000  0.00  0.00           F+0
HETATM    3  O   UNK     0       4.207   0.999   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.081   3.309   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       8.621   0.229   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       8.488   2.683   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      10.028   0.855   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       8.749   5.161   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      10.289  -1.623   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.747   0.999   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.747   2.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.287   0.999   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.747  -0.541   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414  -1.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081  -1.311   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414  -2.851   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081  -2.851   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.242   4.841   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.782  -1.302   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.747  -3.621   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.519   3.827   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.059  -0.289   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   20                                                            
CONECT    3   10                                                            
CONECT    4    6   11   18                                                  
CONECT    5    7   12   19                                                  
CONECT    6    4   21                                                       
CONECT    7    5   22                                                       
CONECT    8   18   21                                                       
CONECT    9   19   22                                                       
CONECT   10    3   11   12   13                                             
CONECT   11    4   10                                                       
CONECT   12    5   10                                                       
CONECT   13   10   14   15                                                  
CONECT   14    1   13   16                                                  
CONECT   15   13   17                                                       
CONECT   16   14   20                                                       
CONECT   17   15   20                                                       
CONECT   18    4    8                                                       
CONECT   19    5    9                                                       
CONECT   20    2   16   17                                                  
CONECT   21    6    8                                                       
CONECT   22    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0014342
HETATM    1  O1  UNL     1      -0.024  -0.418   1.536  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.280  -0.143   0.157  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.416  -0.991  -0.797  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.828  -1.062  -0.859  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.677  -1.860  -0.138  1.00  0.00           C  
HETATM    6  N2  UNL     1      -3.913  -1.652  -0.554  1.00  0.00           N  
HETATM    7  C4  UNL     1      -3.874  -0.740  -1.524  1.00  0.00           C  
HETATM    8  N3  UNL     1      -2.611  -0.402  -1.688  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.197   1.335   0.083  1.00  0.00           C  
HETATM   10  N4  UNL     1      -1.028   1.982   0.444  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.013   2.360  -0.359  1.00  0.00           C  
HETATM   12  N5  UNL     1      -2.988   2.920   0.379  1.00  0.00           N  
HETATM   13  C7  UNL     1      -2.613   2.896   1.662  1.00  0.00           C  
HETATM   14  N6  UNL     1      -1.409   2.316   1.669  1.00  0.00           N  
HETATM   15  C8  UNL     1       1.775  -0.448   0.141  1.00  0.00           C  
HETATM   16  C9  UNL     1       2.708   0.467  -0.237  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.077   0.135  -0.259  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.463  -1.134   0.107  1.00  0.00           C  
HETATM   19  F1  UNL     1       5.793  -1.475   0.091  1.00  0.00           F  
HETATM   20  C12 UNL     1       3.532  -2.075   0.493  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.189  -1.699   0.499  1.00  0.00           C  
HETATM   22  F2  UNL     1       1.279  -2.607   0.891  1.00  0.00           F  
HETATM   23  H1  UNL     1      -0.970  -0.278   1.708  1.00  0.00           H  
HETATM   24  H2  UNL     1      -0.089  -0.629  -1.840  1.00  0.00           H  
HETATM   25  H3  UNL     1      -0.002  -2.057  -0.837  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.383  -2.539   0.633  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.741  -0.362  -2.064  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.986   1.712   0.820  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.514   1.633  -0.953  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.106   2.282  -1.442  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.123   3.251   2.546  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.417   1.465  -0.529  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.770   0.899  -0.566  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.827  -3.083   0.785  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3    9   15
CONECT    3    4   24   25
CONECT    4    5    8
CONECT    5    6    6   26
CONECT    6    7
CONECT    7    8    8   27
CONECT    9   10   28   29
CONECT   10   11   14
CONECT   11   12   12   30
CONECT   12   13
CONECT   13   14   14   31
CONECT   15   16   16   21
CONECT   16   17   32
CONECT   17   18   18   33
CONECT   18   19   20
CONECT   20   21   21   34
CONECT   21   22
END

HMDB0014342
     RDKit          3D
Fluconazole
 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.0245   -0.4179    1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.1426    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.9912   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -1.0623   -0.8594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -1.8601   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -1.6517   -0.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -0.7399   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -0.4019   -1.6881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    1.3346    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    1.9824    0.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    2.3598   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    2.9204    0.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    2.8965    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    2.3161    1.6686 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.4480    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    0.4674   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    0.1354   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -1.1338    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935   -1.4755    0.0912 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -2.0751    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -1.6994    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -2.6074    0.8909 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -0.2777    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.6294   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -2.0572   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -2.5385    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407   -0.3615   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    1.7122    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    1.6334   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    2.2819   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    3.2506    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.4647   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    0.8987   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -3.0831    0.7848 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  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  8  4  1  0
 14 10  1  0
 21 15  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 20 34  1  0
M  END

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂F₂N₆O

Average Molecular Weight

306.2708

Monoisotopic Molecular Weight

306.104065446

IUPAC Name

2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol

Traditional Name

fluconazole

CAS Registry Number

Not Available

SMILES

OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

InChI Identifier

InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

InChI Key

RFHAOTPXVQNOHP-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.39 g/L	ALOGPS
logP	0.58	ALOGPS
logP	0.56	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	2.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.2 m³·mol⁻¹	ChemAxon
Polarizability	26.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bf-7950000000-e40a22ece3de9aec6341	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-003s-7190000000-b0fd755fce78f1747bdd	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0g70-2920000000-a8a6188f5a32495c6efa	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0900000000-339ec0708a6a6299e4d1	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0900000000-ea278fc262275613a1fe	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0900000000-bbdadb624a7360b26fa3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-00kf-6900000000-0316b801589bae74a3f9	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-9100000000-d7b76913f55978a00d10	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-9000000000-45cd8f87d45358745d5b	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-9000000000-2f3230e2968762340fb0	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0900000000-ea0bdd0dd4905f7ca2a7	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0900000000-643df112c60eecdd6f26	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-00kf-6900000000-636d53fe2393f25b4cc4	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-9100000000-2d05579f16a7ce194afb	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-9000000000-bb834fc848ba7398b278	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-9000000000-e3f46745a82b72dc28b0	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0006-0900000000-565636d9f9e684b11429	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0006-0900000000-224c620bb2943c3558aa	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0090000000-d00a2d66aa1d04145279	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4i-0019000000-9ddd55ba2decdc6d3007	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0079-0091000000-5501d6ab39e3fb2e3676	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0019000000-476f05b29d87ff403349	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0r09-0093000000-61a1882c6efca9aa9bdb	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-7690000000-8c3dcc7b7469b99a5ee8	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-0905000000-e49e8ab1264fe8c94232	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2469000000-a1df61d9dd20cf349f79	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9340000000-a2819b76c4147ab6396d	2016-08-04	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76de60b70>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	5
Fungi	Basidiomycota	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Fluconazole (MMDBc0053248)

MOL for #<Metabolite:0x000055b76e13c3d0>

3D MOL for #<Metabolite:0x000055b76e13c3d0>

3D SDF for #<Metabolite:0x000055b76e13c3d0>

3D-SDF for #<Metabolite:0x000055b76e13c3d0>

PDB for #<Metabolite:0x000055b76e13c3d0>

3D PDB for #<Metabolite:0x000055b76e13c3d0>

SMILES for #<Metabolite:0x000055b76e13c3d0>

INCHI for #<Metabolite:0x000055b76e13c3d0>

Structure for #<Metabolite:0x000055b76e13c3d0>

3D Structure for #<Metabolite:0x000055b76e13c3d0>