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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:13:54 UTC

Update Date

2021-09-26 23:11:21 UTC

HMDB ID

HMDB0256001

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oxonorfloxacin

Description

Oxonorfloxacin 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 a small amount of articles have been published on Oxonorfloxacin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxonorfloxacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxonorfloxacin 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

HMDB0256001
     RDKit          3D
Oxonorfloxacin
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.1268   -3.0510    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -1.9075    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -0.6816    0.8332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -0.1398    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    1.0204    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    1.5177    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896    0.8857    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318    2.7001   -0.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    1.7256   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    2.7952   -1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    1.2135   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    1.9071   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    1.4078   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    2.0769   -1.5423 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    0.2187   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.2841   -0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.6209   -1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    0.1484   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    0.8232   -0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    0.3654    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    0.7109    2.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -0.5162    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -0.4834    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    0.0160    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -2.8465   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -4.0196    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -3.1102    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -1.9809    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663   -2.0411    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -0.6891    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464    3.5281   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    2.8452   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -0.4455   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -1.7178   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555   -0.5524   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    0.8913   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    1.6789   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -0.3915    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -1.5856    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805   -1.4116    0.8291 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  2  0
 24  3  1  0
 24 11  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  8 31  1  0
 12 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
M  END

  Mrv1652309112118142D          

 24 26  0  0  0  0            999 V2000
    2.1434   -2.8875    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
    1.4289   -1.6500    0.0000 N   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
    0.7145   -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    0.8250    0.0000 O   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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   -1.6500    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
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   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
    4.2868   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  3 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256001

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16FN3O4/c1-2-19-7-10(16(23)24)15(22)9-5-11(17)13(6-12(9)19)20-4-3-18-14(21)8-20/h5-7H,2-4,8H2,1H3,(H,18,21)(H,23,24)

> <INCHI_KEY>
OIOFPHGTOUDKAJ-UHFFFAOYSA-N

> <FORMULA>
C16H16FN3O4

> <MOLECULAR_WEIGHT>
333.319

> <EXACT_MASS>
333.11248417

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.31111272951715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-6-fluoro-4-oxo-7-(3-oxopiperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.7038510053333337

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.626140731772395

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.102712707811691

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03090121626782727

> <JCHEM_POLAR_SURFACE_AREA>
89.95

> <JCHEM_REFRACTIVITY>
85.5559

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-6-fluoro-4-oxo-7-(3-oxopiperazin-1-yl)quinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256001
     RDKit          3D
Oxonorfloxacin
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.1268   -3.0510    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -1.9075    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -0.6816    0.8332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -0.1398    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    1.0204    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    1.5177    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896    0.8857    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318    2.7001   -0.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    1.7256   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    2.7952   -1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    1.2135   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    1.9071   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    1.4078   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    2.0769   -1.5423 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    0.2187   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.2841   -0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.6209   -1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    0.1484   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    0.8232   -0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    0.3654    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    0.7109    2.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -0.5162    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -0.4834    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    0.0160    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -2.8465   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -4.0196    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -3.1102    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -1.9809    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663   -2.0411    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -0.6891    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464    3.5281   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    2.8452   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -0.4455   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -1.7178   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555   -0.5524   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    0.8913   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    1.6789   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -0.3915    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -1.5856    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805   -1.4116    0.8291 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  2  0
 24  3  1  0
 24 11  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  8 31  1  0
 12 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   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  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      10.669  -4.620   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       8.002  -0.000   0.000  0.00  0.00           F+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8    3                                                  
CONECT   14   11   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14                                                       
CONECT   21   10                                                            
CONECT   22    5   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0256001
HETATM    1  C1  UNL     1      -2.127  -3.051   0.541  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.985  -1.908   1.530  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.180  -0.682   0.833  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.408  -0.140   0.729  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.706   1.020   0.092  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.059   1.518   0.036  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.990   0.886   0.576  1.00  0.00           O  
HETATM    8  O2  UNL     1      -5.332   2.700  -0.617  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.666   1.726  -0.510  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.921   2.795  -1.100  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.409   1.214  -0.428  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.352   1.907  -1.027  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.931   1.408  -0.959  1.00  0.00           C  
HETATM   14  F1  UNL     1       1.979   2.077  -1.542  1.00  0.00           F  
HETATM   15  C10 UNL     1       1.120   0.219  -0.287  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.437  -0.284  -0.222  1.00  0.00           N  
HETATM   17  C11 UNL     1       3.219  -0.621  -1.398  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.516   0.148  -1.450  1.00  0.00           C  
HETATM   19  N3  UNL     1       4.821   0.823  -0.230  1.00  0.00           N  
HETATM   20  C13 UNL     1       4.333   0.365   1.023  1.00  0.00           C  
HETATM   21  O4  UNL     1       4.910   0.711   2.107  1.00  0.00           O  
HETATM   22  C14 UNL     1       3.145  -0.516   1.022  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.088  -0.483   0.314  1.00  0.00           C  
HETATM   24  C16 UNL     1      -1.173   0.016   0.241  1.00  0.00           C  
HETATM   25  H1  UNL     1      -1.585  -2.847  -0.413  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.847  -4.020   0.986  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.203  -3.110   0.275  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.116  -1.981   2.177  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.866  -2.041   2.231  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.224  -0.689   1.199  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.546   3.528  -0.086  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.533   2.845  -1.552  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.695  -0.445  -2.339  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.462  -1.718  -1.298  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.356  -0.552  -1.670  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.510   0.891  -2.286  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.424   1.679  -0.273  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.512  -0.391   1.912  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.491  -1.586   1.035  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.281  -1.412   0.829  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   24
CONECT    4    5    5   30
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   31
CONECT    9   10   10   11
CONECT   11   12   12   24
CONECT   12   13   32
CONECT   13   14   15   15
CONECT   15   16   23
CONECT   16   17   22
CONECT   17   18   33   34
CONECT   18   19   35   36
CONECT   19   20   37
CONECT   20   21   21   22
CONECT   22   38   39
CONECT   23   24   24   40
END

HMDB0256001
     RDKit          3D
Oxonorfloxacin
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.1268   -3.0510    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -1.9075    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -0.6816    0.8332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -0.1398    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    1.0204    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    1.5177    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896    0.8857    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318    2.7001   -0.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    1.7256   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    2.7952   -1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    1.2135   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    1.9071   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    1.4078   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    2.0769   -1.5423 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    0.2187   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.2841   -0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.6209   -1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    0.1484   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    0.8232   -0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    0.3654    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    0.7109    2.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -0.5162    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -0.4834    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    0.0160    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -2.8465   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -4.0196    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -3.1102    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -1.9809    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663   -2.0411    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -0.6891    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464    3.5281   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    2.8452   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -0.4455   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -1.7178   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555   -0.5524   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    0.8913   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    1.6789   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -0.3915    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -1.5856    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805   -1.4116    0.8291 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  2  0
 24  3  1  0
 24 11  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  8 31  1  0
 12 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Ethyl-6-fluoro-7-(5-hydroxy-1,2,3,6-tetrahydropyrazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate	HMDB

Chemical Formula

C₁₆H₁₆FN₃O₄

Average Molecular Weight

333.319

Monoisotopic Molecular Weight

333.11248417

IUPAC Name

1-ethyl-6-fluoro-4-oxo-7-(3-oxopiperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

1-ethyl-6-fluoro-4-oxo-7-(3-oxopiperazin-1-yl)quinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNC(=O)C1

InChI Identifier

InChI=1S/C16H16FN3O4/c1-2-19-7-10(16(23)24)15(22)9-5-11(17)13(6-12(9)19)20-4-3-18-14(21)8-20/h5-7H,2-4,8H2,1H3,(H,18,21)(H,23,24)

InChI Key

OIOFPHGTOUDKAJ-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
Alpha-amino acid amide
Fluoroquinolone
N-arylpiperazine
Dihydroquinolone
Haloquinoline
Aminoquinoline
Alpha-amino acid or derivatives
Dihydroquinoline
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Piperazine
Pyridine
Aryl fluoride
Aryl halide
1,4-diazinane
Benzenoid
Heteroaromatic compound
Vinylogous amide
Carboxamide group
Amino acid or derivatives
Lactam
Amino acid
Tertiary amine
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organofluoride
Organohalogen compound
Organopnictogen compound
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)

Source

Exogenous

Exogenous (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	0.55	ALOGPS
logP	0.7	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.1	ChemAxon
pKa (Strongest Basic)	-0.031	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.95 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.56 m³·mol⁻¹	ChemAxon
Polarizability	32.31 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-2H]-	205.694	30932474
DeepCCS	[M+Na]+	180.922	30932474
AllCCS	[M+H]+	174.3	32859911
AllCCS	[M+H-H2O]+	171.1	32859911
AllCCS	[M+NH4]+	177.3	32859911
AllCCS	[M+Na]+	178.2	32859911
AllCCS	[M-H]-	177.1	32859911
AllCCS	[M+Na-2H]-	176.8	32859911
AllCCS	[M+HCOO]-	176.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxonorfloxacin	CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNC(=O)C1	3624.4	Standard polar	33892256
Oxonorfloxacin	CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNC(=O)C1	2552.0	Standard non polar	33892256
Oxonorfloxacin	CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNC(=O)C1	3697.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxonorfloxacin,2TMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C)C(=O)C3)C=C21	2981.9	Semi standard non polar	33892256
Oxonorfloxacin,2TMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C)C(=O)C3)C=C21	3085.2	Standard non polar	33892256
Oxonorfloxacin,2TMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C)C(=O)C3)C=C21	3656.4	Standard polar	33892256
Oxonorfloxacin,2TBDMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C(C)(C)C)C(=O)C3)C=C21	3436.8	Semi standard non polar	33892256
Oxonorfloxacin,2TBDMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C(C)(C)C)C(=O)C3)C=C21	3500.2	Standard non polar	33892256
Oxonorfloxacin,2TBDMS,isomer #1	CCN1C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C(C)(C)C)C(=O)C3)C=C21	3784.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxonorfloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-066u-2097000000-63f4dcced2986a928d2b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxonorfloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxonorfloxacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxonorfloxacin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxonorfloxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxonorfloxacin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

115704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130830

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 Oxonorfloxacin (HMDB0256001)

MOL for HMDB0256001 (Oxonorfloxacin)

3D MOL for HMDB0256001 (Oxonorfloxacin)

3D SDF for HMDB0256001 (Oxonorfloxacin)

3D-SDF for HMDB0256001 (Oxonorfloxacin)

PDB for HMDB0256001 (Oxonorfloxacin)

3D PDB for HMDB0256001 (Oxonorfloxacin)

SMILES for HMDB0256001 (Oxonorfloxacin)

INCHI for HMDB0256001 (Oxonorfloxacin)

Structure for HMDB0256001 (Oxonorfloxacin)

3D Structure for HMDB0256001 (Oxonorfloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra