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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:10:40 UTC

Update Date

2021-09-26 23:04:48 UTC

HMDB ID

HMDB0252300

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fleroxacin N-oxide

Description

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

  Mrv1652309112112102D          

 27 29  0  0  0  0            999 V2000
   -3.6704    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  3  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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   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
   -0.7145   -0.4125    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
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    1.6002    0.0000 O   0  5  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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  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
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  CHG  2   2   1  27  -1
M  END

HMDB0252300
     RDKit          3D
Fleroxacin N-oxide
 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.9405   -0.8315   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851    0.3220    0.2207 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.7138    1.0728    0.3753 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.6198    1.1002   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    1.4059    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    0.1254    0.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -0.3271    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -1.6240    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -2.4823    1.4075 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220   -2.1160    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.3369    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -1.8854   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -3.0618    0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -1.1168   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -1.6563   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -0.9428   -1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -2.9437   -0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.1563   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    0.6987   -0.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    2.0420   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    3.0424   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    4.3027   -0.7200 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -0.0305   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.4434   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    1.6985   -0.4304 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -0.7851    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -0.0657    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -1.7771    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -0.9876   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9157   -0.7092   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    2.0383   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    0.5146   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    2.0976   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    1.8991    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -3.1425    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -3.7304   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    0.7805   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    2.3078   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    2.2999   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    2.9472    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    3.0788    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -1.6762    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -0.9991    2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -0.8692    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    0.7231    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 27  2  1  0
 24  7  1  0
 23 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
 10 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 26 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
M  CHG  2   2   1   3  -1
M  END

  Mrv1652309112112102D          

 27 29  0  0  0  0            999 V2000
   -3.6704    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  3  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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   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
   -0.7145   -0.4125    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
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    1.6002    0.0000 O   0  5  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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  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
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  CHG  2   2   1  27  -1
M  END
> <DATABASE_ID>
HMDB0252300

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+]1([O-])CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18F3N3O4/c1-23(27)6-4-21(5-7-23)15-12(19)8-10-14(13(15)20)22(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)

> <INCHI_KEY>
DMTYHDPHOWDSJJ-UHFFFAOYSA-N

> <FORMULA>
C17H18F3N3O4

> <MOLECULAR_WEIGHT>
385.343

> <EXACT_MASS>
385.124940561

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.558824824408234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-carboxy-6,8-difluoro-1-(2-fluoroethyl)-4-oxo-1,4-dihydroquinolin-7-yl]-1-methylpiperazin-1-ium-1-olate

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.6902873276666659

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.99681710550762

> <JCHEM_PKA_STRONGEST_BASIC>
3.909471111381916

> <JCHEM_POLAR_SURFACE_AREA>
83.91000000000001

> <JCHEM_REFRACTIVITY>
92.88439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-carboxy-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-7-yl]-1-methylpiperazin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252300
     RDKit          3D
Fleroxacin N-oxide
 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.9405   -0.8315   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851    0.3220    0.2207 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.7138    1.0728    0.3753 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.6198    1.1002   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    1.4059    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    0.1254    0.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -0.3271    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -1.6240    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -2.4823    1.4075 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220   -2.1160    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.3369    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -1.8854   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -3.0618    0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -1.1168   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -1.6563   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -0.9428   -1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -2.9437   -0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.1563   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    0.6987   -0.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    2.0420   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    3.0424   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    4.3027   -0.7200 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -0.0305   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.4434   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    1.6985   -0.4304 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -0.7851    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -0.0657    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -1.7771    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -0.9876   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9157   -0.7092   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    2.0383   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    0.5146   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    2.0976   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    1.8991    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -3.1425    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -3.7304   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    0.7805   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    2.3078   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    2.2999   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    2.9472    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    3.0788    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -1.6762    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -0.9991    2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -0.8692    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    0.7231    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 27  2  1  0
 24  7  1  0
 23 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
 10 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 26 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
M  CHG  2   2   1   3  -1
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      -6.851   1.273   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.001  -0.770   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  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0       0.000   1.540   0.000  0.00  0.00           F+0
HETATM   15  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      -2.667  -3.080   0.000  0.00  0.00           F+0
HETATM   27  O   UNK     0      -5.861   2.987   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    7   27                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   11   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    9                                                            
CONECT   27    2                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0252300
HETATM    1  C1  UNL     1      -4.940  -0.832  -0.555  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.585   0.322   0.221  1.00  0.00           N1+
HETATM    3  O1  UNL     1      -5.714   1.073   0.375  1.00  0.00           O1-
HETATM    4  C2  UNL     1      -3.620   1.100  -0.505  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.394   1.406   0.387  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.843   0.125   0.718  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.520  -0.327   0.493  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.149  -1.624   0.852  1.00  0.00           C  
HETATM    9  F1  UNL     1      -1.033  -2.482   1.407  1.00  0.00           F  
HETATM   10  C6  UNL     1       1.122  -2.116   0.667  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.085  -1.337   0.112  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.344  -1.885  -0.049  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.602  -3.062   0.301  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.329  -1.117  -0.604  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.668  -1.656  -0.790  1.00  0.00           C  
HETATM   16  O3  UNL     1       6.546  -0.943  -1.296  1.00  0.00           O  
HETATM   17  O4  UNL     1       5.957  -2.944  -0.409  1.00  0.00           O  
HETATM   18  C11 UNL     1       3.999   0.156  -0.968  1.00  0.00           C  
HETATM   19  N3  UNL     1       2.748   0.699  -0.808  1.00  0.00           N  
HETATM   20  C12 UNL     1       2.559   2.042  -1.252  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.821   3.042  -0.149  1.00  0.00           C  
HETATM   22  F2  UNL     1       2.588   4.303  -0.720  1.00  0.00           F  
HETATM   23  C14 UNL     1       1.767  -0.031  -0.267  1.00  0.00           C  
HETATM   24  C15 UNL     1       0.470   0.443  -0.066  1.00  0.00           C  
HETATM   25  F3  UNL     1       0.226   1.698  -0.430  1.00  0.00           F  
HETATM   26  C16 UNL     1      -2.798  -0.785   1.377  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.130  -0.066   1.520  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.939  -1.777   0.018  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.190  -0.988  -1.381  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.916  -0.709  -1.068  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.030   2.038  -0.911  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.207   0.515  -1.352  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.782   2.098  -0.166  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.859   1.899   1.290  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.374  -3.143   0.964  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.865  -3.730  -1.054  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.773   0.781  -1.412  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.406   2.308  -2.005  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.612   2.300  -1.735  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.211   2.947   0.739  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.926   3.079   0.098  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.018  -1.676   0.764  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.365  -0.999   2.376  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.839  -0.869   1.892  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.129   0.723   2.286  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   27
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   26
CONECT    7    8    8   24
CONECT    8    9   10
CONECT   10   11   11   35
CONECT   11   12   23
CONECT   12   13   13   14
CONECT   14   15   18   18
CONECT   15   16   16   17
CONECT   17   36
CONECT   18   19   37
CONECT   19   20   23
CONECT   20   21   38   39
CONECT   21   22   40   41
CONECT   23   24   24
CONECT   24   25
CONECT   26   27   42   43
CONECT   27   44   45
END

HMDB0252300
     RDKit          3D
Fleroxacin N-oxide
 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.9405   -0.8315   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851    0.3220    0.2207 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.7138    1.0728    0.3753 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.6198    1.1002   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    1.4059    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    0.1254    0.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -0.3271    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -1.6240    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -2.4823    1.4075 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220   -2.1160    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.3369    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -1.8854   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -3.0618    0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -1.1168   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -1.6563   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -0.9428   -1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -2.9437   -0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.1563   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    0.6987   -0.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    2.0420   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    3.0424   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    4.3027   -0.7200 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -0.0305   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.4434   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    1.6985   -0.4304 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -0.7851    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -0.0657    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -1.7771    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -0.9876   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9157   -0.7092   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298    2.0383   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    0.5146   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    2.0976   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    1.8991    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -3.1425    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -3.7304   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    0.7805   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    2.3078   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    2.2999   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    2.9472    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    3.0788    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -1.6762    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -0.9991    2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -0.8692    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    0.7231    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 27  2  1  0
 24  7  1  0
 23 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
 10 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 26 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
M  CHG  2   2   1   3  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,8-Difluoro-1-(2-fluoroethyl)-7-(1-methyl-1-oxo-1-piperazin-4-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate	HMDB

Chemical Formula

C₁₇H₁₈F₃N₃O₄

Average Molecular Weight

385.343

Monoisotopic Molecular Weight

385.124940561

IUPAC Name

4-[3-carboxy-6,8-difluoro-1-(2-fluoroethyl)-4-oxo-1,4-dihydroquinolin-7-yl]-1-methylpiperazin-1-ium-1-olate

Traditional Name

4-[3-carboxy-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-7-yl]-1-methylpiperazin-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

C[N+]1([O-])CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O

InChI Identifier

InChI=1S/C17H18F3N3O4/c1-23(27)6-4-21(5-7-23)15-12(19)8-10-14(13(15)20)22(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)

InChI Key

DMTYHDPHOWDSJJ-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
N-arylpiperazine
Aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Tertiary aliphatic/aromatic amine
Dialkylarylamine
N-methylpiperazine
N-alkylpiperazine
Aryl fluoride
Aryl halide
1,4-diazinane
Piperazine
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Trialkyl amine oxide
Amino acid or derivatives
Amino acid
Tertiary amine
Azacycle
Trisubstituted n-oxide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
N-oxide
Organic zwitterion
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organohalogen compound
Organofluoride
Alkyl halide
Alkyl fluoride
Organonitrogen compound
Organooxygen compound
Amine
Hydrocarbon derivative
Organic nitrogen 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	0.18	ALOGPS
logP	0.69	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6	ChemAxon
pKa (Strongest Basic)	3.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.88 m³·mol⁻¹	ChemAxon
Polarizability	35.56 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]+	181.516	30932474
DeepCCS	[M-H]-	179.158	30932474
DeepCCS	[M-2H]-	212.042	30932474
DeepCCS	[M+Na]+	187.609	30932474
AllCCS	[M+H]+	182.9	32859911
AllCCS	[M+H-H2O]+	180.1	32859911
AllCCS	[M+NH4]+	185.4	32859911
AllCCS	[M+Na]+	186.1	32859911
AllCCS	[M-H]-	185.8	32859911
AllCCS	[M+Na-2H]-	185.6	32859911
AllCCS	[M+HCOO]-	185.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fleroxacin N-oxide	C[N+]1([O-])CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O	3241.7	Standard polar	33892256
Fleroxacin N-oxide	C[N+]1([O-])CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O	1664.7	Standard non polar	33892256
Fleroxacin N-oxide	C[N+]1([O-])CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O	3103.0	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 - Fleroxacin N-oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-0029000000-94b5a31d9b4fd523cc9f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fleroxacin N-oxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fleroxacin N-oxide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fleroxacin N-oxide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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

113984

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128610

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 Fleroxacin N-oxide (HMDB0252300)

MOL for HMDB0252300 (Fleroxacin N-oxide)

3D MOL for HMDB0252300 (Fleroxacin N-oxide)

3D SDF for HMDB0252300 (Fleroxacin N-oxide)

3D-SDF for HMDB0252300 (Fleroxacin N-oxide)

PDB for HMDB0252300 (Fleroxacin N-oxide)

3D PDB for HMDB0252300 (Fleroxacin N-oxide)

SMILES for HMDB0252300 (Fleroxacin N-oxide)

INCHI for HMDB0252300 (Fleroxacin N-oxide)

Structure for HMDB0252300 (Fleroxacin N-oxide)

3D Structure for HMDB0252300 (Fleroxacin N-oxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra