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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:43:01 UTC

Update Date

2021-09-26 23:06:28 UTC

HMDB ID

HMDB0253322

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ibafloxacin

Description

7-fluoro-8,12-dimethyl-4-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-2,5(13),6,8-tetraene-3-carboxylic acid belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. Based on a literature review very few articles have been published on 7-fluoro-8,12-dimethyl-4-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-2,5(13),6,8-tetraene-3-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ibafloxacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ibafloxacin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0253322
     RDKit          3D
Ibafloxacin
 34 36  0  0  0  0  0  0  0  0999 V2000
   -3.4740   -2.0145    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -1.8576    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -2.9735    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -4.2195    0.2540 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -2.8646   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -1.5865   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -1.4643   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -2.4656   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -0.2190   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -0.0704   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -1.1045   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314    1.1953   -0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    0.8839   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    0.7402   -0.2600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -0.4502   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -0.5914    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    0.6458    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    1.6917    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    1.9586   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    3.1581    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -1.3261    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -1.9081   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408   -3.0443    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441   -3.6919   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    1.8694   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    1.8707   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    0.5509    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    0.9498   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    1.2190    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    2.5934    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    2.1166   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    2.9482    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    3.4972   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    3.9633    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16  2  1  0
 15  6  1  0
 19 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
 12 25  1  0
 13 26  1  0
 17 27  1  0
 17 28  1  0
 18 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 20 33  1  0
 20 34  1  0
M  END


  Mrv1572004221607062D          

 20 22  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253322

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2=C(C)C(F)=CC3=C2N1C=C(C(O)=O)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14FNO3/c1-7-3-4-9-8(2)12(16)5-10-13(9)17(7)6-11(14(10)18)15(19)20/h5-7H,3-4H2,1-2H3,(H,19,20)

> <INCHI_KEY>
DXKRGNXUIRKXNR-UHFFFAOYSA-N

> <FORMULA>
C15H14FNO3

> <MOLECULAR_WEIGHT>
275.279

> <EXACT_MASS>
275.095771478

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.384282419651413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-fluoro-8,12-dimethyl-4-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.930260960333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.142204612198122

> <JCHEM_PKA_STRONGEST_BASIC>
-4.067601341400883

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
72.9148

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ibafloxacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253322
     RDKit          3D
Ibafloxacin
 34 36  0  0  0  0  0  0  0  0999 V2000
   -3.4740   -2.0145    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -1.8576    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -2.9735    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -4.2195    0.2540 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -2.8646   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -1.5865   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -1.4643   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -2.4656   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -0.2190   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -0.0704   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -1.1045   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314    1.1953   -0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    0.8839   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    0.7402   -0.2600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -0.4502   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -0.5914    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    0.6458    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    1.6917    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    1.9586   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    3.1581    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -1.3261    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -1.9081   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408   -3.0443    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441   -3.6919   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    1.8694   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    1.8707   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    0.5509    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    0.9498   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    1.2190    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    2.5934    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    2.1166   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    2.9482    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    3.4972   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    3.9633    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16  2  1  0
 15  6  1  0
 19 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
 12 25  1  0
 13 26  1  0
 17 27  1  0
 17 28  1  0
 18 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 20 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0      -0.000   4.620   0.000  0.00  0.00           F+0
HETATM   17  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5   10   12                                                       
CONECT    6   11   17                                                       
CONECT    7    1    3   17                                                  
CONECT    8    2    9   12                                                  
CONECT    9    4    8   13                                                  
CONECT   10    5   13   14                                                  
CONECT   11    6   14   15                                                  
CONECT   12    5    8   16                                                  
CONECT   13    9   10   17                                                  
CONECT   14   10   11   18                                                  
CONECT   15   11   19   20                                                  
CONECT   16   12                                                            
CONECT   17    6    7   13                                                  
CONECT   18   14                                                            
CONECT   19   15                                                            
CONECT   20   15                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0253322
HETATM    1  C1  UNL     1      -3.474  -2.015   0.421  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.993  -1.858   0.201  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.184  -2.974   0.128  1.00  0.00           C  
HETATM    4  F1  UNL     1      -1.722  -4.219   0.254  1.00  0.00           F  
HETATM    5  C4  UNL     1       0.157  -2.865  -0.070  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.702  -1.587  -0.198  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.064  -1.464  -0.399  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.823  -2.466  -0.470  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.644  -0.219  -0.532  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.079  -0.070  -0.745  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.783  -1.105  -0.806  1.00  0.00           O  
HETATM   12  O3  UNL     1       4.631   1.195  -0.873  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.825   0.884  -0.456  1.00  0.00           C  
HETATM   14  N1  UNL     1       0.503   0.740  -0.260  1.00  0.00           N  
HETATM   15  C10 UNL     1      -0.099  -0.450  -0.127  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.459  -0.591   0.075  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.288   0.646   0.148  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.386   1.692   0.813  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.287   1.959  -0.195  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.543   3.158   0.182  1.00  0.00           C  
HETATM   21  H1  UNL     1      -3.858  -1.326   1.177  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.954  -1.908  -0.576  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.641  -3.044   0.800  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.844  -3.692  -0.137  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.621   1.869  -0.093  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.292   1.871  -0.562  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.166   0.551   0.779  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.492   0.950  -0.899  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.949   1.219   1.727  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.933   2.593   1.096  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.738   2.117  -1.199  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.199   2.948   1.024  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.072   3.497  -0.731  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.160   3.963   0.504  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   16
CONECT    3    4    5
CONECT    5    6    6   24
CONECT    6    7   15
CONECT    7    8    8    9
CONECT    9   10   13   13
CONECT   10   11   11   12
CONECT   12   25
CONECT   13   14   26
CONECT   14   15   19
CONECT   15   16   16
CONECT   16   17
CONECT   17   18   27   28
CONECT   18   19   29   30
CONECT   19   20   31
CONECT   20   32   33   34
END

HMDB0253322
     RDKit          3D
Ibafloxacin
 34 36  0  0  0  0  0  0  0  0999 V2000
   -3.4740   -2.0145    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -1.8576    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -2.9735    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -4.2195    0.2540 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -2.8646   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -1.5865   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -1.4643   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -2.4656   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -0.2190   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -0.0704   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -1.1045   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314    1.1953   -0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    0.8839   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    0.7402   -0.2600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -0.4502   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -0.5914    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    0.6458    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    1.6917    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    1.9586   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    3.1581    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -1.3261    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -1.9081   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408   -3.0443    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441   -3.6919   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    1.8694   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    1.8707   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    0.5509    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    0.9498   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    1.2190    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    2.5934    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    2.1166   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    2.9482    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    3.4972   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    3.9633    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16  2  1  0
 15  6  1  0
 19 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
 12 25  1  0
 13 26  1  0
 17 27  1  0
 17 28  1  0
 18 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 20 33  1  0
 20 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Fluoro-8,12-dimethyl-4-oxo-1-azatricyclo[7.3.1.0,]trideca-2,5(13),6,8-tetraene-3-carboxylate	Generator
6,7-dihydro-5,8-Dimethyl-9-fluoro-1-oxo-1H,5H-benzo(i,J)quinolizine-2-carboxylic acid	MeSH
Ibafloxacin	MeSH

Chemical Formula

C₁₅H₁₄FNO₃

Average Molecular Weight

275.279

Monoisotopic Molecular Weight

275.095771478

IUPAC Name

7-fluoro-8,12-dimethyl-4-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

Traditional Name

ibafloxacin

CAS Registry Number

Not Available

SMILES

CC1CCC2=C(C)C(F)=CC3=C2N1C=C(C(O)=O)C3=O

InChI Identifier

InChI=1S/C15H14FNO3/c1-7-3-4-9-8(2)12(16)5-10-13(9)17(7)6-11(14(10)18)15(19)20/h5-7H,3-4H2,1-2H3,(H,19,20)

InChI Key

DXKRGNXUIRKXNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-3-carboxylic acid
Fluoroquinolone
Dihydroquinolone
Haloquinoline
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Benzenoid
Pyridine
Aryl fluoride
Aryl halide
Vinylogous amide
Heteroaromatic compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organohalogen compound
Organofluoride
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.91	ALOGPS
logP	2.93	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.14	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	72.91 m³·mol⁻¹	ChemAxon
Polarizability	27.38 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	164.414	30932474
DeepCCS	[M-H]-	162.056	30932474
DeepCCS	[M-2H]-	194.942	30932474
DeepCCS	[M+Na]+	170.507	30932474
AllCCS	[M+H]+	161.9	32859911
AllCCS	[M+H-H2O]+	158.2	32859911
AllCCS	[M+NH4]+	165.3	32859911
AllCCS	[M+Na]+	166.3	32859911
AllCCS	[M-H]-	166.4	32859911
AllCCS	[M+Na-2H]-	165.9	32859911
AllCCS	[M+HCOO]-	165.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ibafloxacin	CC1CCC2=C(C)C(F)=CC3=C2N1C=C(C(O)=O)C3=O	2956.6	Standard polar	33892256
Ibafloxacin	CC1CCC2=C(C)C(F)=CC3=C2N1C=C(C(O)=O)C3=O	2171.7	Standard non polar	33892256
Ibafloxacin	CC1CCC2=C(C)C(F)=CC3=C2N1C=C(C(O)=O)C3=O	2922.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ibafloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bwa-0090000000-79d5aab4693a4d777e03	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibafloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibafloxacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibafloxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibafloxacin 10V, Positive-QTOF	splash10-004i-0090000000-647023c4e2511dda5f93	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibafloxacin 20V, Positive-QTOF	splash10-0560-0090000000-b89e8b3483e5643c6025	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibafloxacin 40V, Positive-QTOF	splash10-03di-0190000000-ded18584f318d2c7044c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibafloxacin 10V, Negative-QTOF	splash10-0089-0090000000-b95032235104192872b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibafloxacin 20V, Negative-QTOF	splash10-001i-0090000000-1e1566908f913f840770	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibafloxacin 40V, Negative-QTOF	splash10-0ik9-0190000000-ae7acced67138994985f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibafloxacin 10V, Positive-QTOF	splash10-004i-0090000000-14fc653e9ad5fc1f91e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibafloxacin 20V, Positive-QTOF	splash10-0a4i-0090000000-102e3a1dc26b201aa2f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibafloxacin 40V, Positive-QTOF	splash10-004i-0690000000-5b1ba11e90c419bc7990	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibafloxacin 10V, Negative-QTOF	splash10-00di-0090000000-86269bfc775d52ae451d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibafloxacin 20V, Negative-QTOF	splash10-03di-0090000000-9cb43497544b14492020	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibafloxacin 40V, Negative-QTOF	splash10-0imi-0790000000-6bd965acd8486532a93e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64324

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ibafloxacin (HMDB0253322)

MOL for HMDB0253322 (Ibafloxacin)

3D MOL for HMDB0253322 (Ibafloxacin)

3D SDF for HMDB0253322 (Ibafloxacin)

3D-SDF for HMDB0253322 (Ibafloxacin)

PDB for HMDB0253322 (Ibafloxacin)

3D PDB for HMDB0253322 (Ibafloxacin)

SMILES for HMDB0253322 (Ibafloxacin)

INCHI for HMDB0253322 (Ibafloxacin)

Structure for HMDB0253322 (Ibafloxacin)

3D Structure for HMDB0253322 (Ibafloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra