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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 18:01:44 UTC

Update Date

2019-07-23 07:14:42 UTC

HMDB ID

HMDB0060613

Secondary Accession Numbers

HMDB60613

Metabolite Identification

Common Name

Pefloxacin N-oxide

Description

Pefloxacin N-oxide is a metabolite of pefloxacin. Pefloxacin is a synthetic chemotherapeutic agent used to treat severe and life threatening bacterial infections. Pefloxacin is commonly referred to as a fluoroquinolone drug and is a member of the fluoroquinolone class of antibacterials. It is an analog of norfloxacin. It is a synthetic fluoroquinolone, belonging to the 3rd generation of quinolones. Pefloxacin is extensively prescribed in France. Pefloxacin has not been approved for use in the United States. (Wikipedia)

Structure

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

  Mrv0541 06151310592D          

 25 27  0  0  0  0            999 V2000
    2.7717   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  3  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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    0.8986   -2.2820    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  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  1  0  0  0  0
 14 19  1  0  0  0  0
 17 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
  3 25  1  0  0  0  0
M  CHG  2   3   1  25  -1
M  END

HMDB0060613
     RDKit          3D
Pefloxacin N-oxide
 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.8903    0.4983    3.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    0.9636    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -0.1823    0.7928 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4249   -1.3010    1.5520 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9893   -0.1382    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -0.1261   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8535   -0.0793   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254   -0.0491   -0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744   -0.0677   -2.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -0.1598   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -0.1510   -3.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -0.2068   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.2398   -2.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -0.2840   -2.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -0.3179   -3.1563 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -0.2937   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -0.3383   -0.5596 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.6823   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.7700   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.4901    0.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -0.5152    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -1.6351   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -1.4486    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -0.2602    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -0.2152   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    1.1590    3.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -0.5269    3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    0.4864    3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    1.6118    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    1.6096    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417   -0.1121    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9819    0.6912   -3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.2316   -3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    1.6580   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.4786   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    1.4383    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    1.3202   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    0.2150    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187   -1.5620    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919   -0.2040    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879   -1.7891   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -2.5211    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -2.3888    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -1.2322    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -0.2669    1.1319 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 16 24  1  0
 24 25  2  0
 25  3  1  0
 25 12  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  5 31  1  0
  9 32  1  0
 13 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
M  CHG  2   3   1   4  -1
M  END

  Mrv0541 06151310592D          

 25 27  0  0  0  0            999 V2000
    2.7717   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  3  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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    0.8986   -2.2820    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  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  1  0  0  0  0
 14 19  1  0  0  0  0
 17 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
  3 25  1  0  0  0  0
M  CHG  2   3   1  25  -1
M  END
> <DATABASE_ID>
HMDB0060613

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[N+]1([O-])C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20FN3O4/c1-3-21(25)10-12(17(23)24)16(22)11-8-13(18)14(9-15(11)21)20-6-4-19(2)5-7-20/h8-10H,3-7H2,1-2H3,(H,23,24)

> <INCHI_KEY>
LJTKAUAKTFMWRP-UHFFFAOYSA-N

> <FORMULA>
C17H20FN3O4

> <MOLECULAR_WEIGHT>
349.3568

> <EXACT_MASS>
349.143784348

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98489513435307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carboxy-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinolin-1-ium-1-olate

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-4.110779509404403

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.157923330933539

> <JCHEM_PKA_STRONGEST_BASIC>
6.274038235612146

> <JCHEM_POLAR_SURFACE_AREA>
87.73000000000002

> <JCHEM_REFRACTIVITY>
101.71039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carboxy-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060613
     RDKit          3D
Pefloxacin N-oxide
 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.8903    0.4983    3.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    0.9636    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -0.1823    0.7928 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4249   -1.3010    1.5520 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9893   -0.1382    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -0.1261   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8535   -0.0793   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254   -0.0491   -0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744   -0.0677   -2.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -0.1598   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -0.1510   -3.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -0.2068   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.2398   -2.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -0.2840   -2.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -0.3179   -3.1563 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -0.2937   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -0.3383   -0.5596 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.6823   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.7700   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.4901    0.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -0.5152    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -1.6351   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -1.4486    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -0.2602    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -0.2152   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    1.1590    3.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -0.5269    3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    0.4864    3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    1.6118    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    1.6096    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417   -0.1121    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9819    0.6912   -3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.2316   -3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    1.6580   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.4786   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    1.4383    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    1.3202   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    0.2150    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187   -1.5620    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919   -0.2040    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879   -1.7891   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -2.5211    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -2.3888    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -1.2322    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -0.2669    1.1319 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 16 24  1  0
 24 25  2  0
 25  3  1  0
 25 12  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  5 31  1  0
  9 32  1  0
 13 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
M  CHG  2   3   1   4  -1
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0       5.174  -3.992   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+1
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  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -5.390   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
HETATM   25  O   UNK     0       1.677  -4.260   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13   25                                             
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   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   10                                                            
CONECT   22    5   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    3                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0060613
HETATM    1  C1  UNL     1      -1.890   0.498   3.027  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.322   0.964   1.678  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.636  -0.182   0.793  1.00  0.00           N1+
HETATM    4  O1  UNL     1      -2.425  -1.301   1.552  1.00  0.00           O1-
HETATM    5  C3  UNL     1      -3.989  -0.138   0.453  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.418  -0.126  -0.783  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.854  -0.079  -1.091  1.00  0.00           C  
HETATM    8  O2  UNL     1      -6.725  -0.049  -0.200  1.00  0.00           O  
HETATM    9  O3  UNL     1      -6.274  -0.068  -2.413  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.451  -0.160  -1.866  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.778  -0.151  -3.085  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.012  -0.207  -1.566  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.064  -0.240  -2.561  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.292  -0.284  -2.234  1.00  0.00           C  
HETATM   15  F1  UNL     1       1.272  -0.318  -3.156  1.00  0.00           F  
HETATM   16  C10 UNL     1       0.650  -0.294  -0.903  1.00  0.00           C  
HETATM   17  N2  UNL     1       2.014  -0.338  -0.560  1.00  0.00           N  
HETATM   18  C11 UNL     1       2.922   0.682  -0.966  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.151   0.770  -0.125  1.00  0.00           C  
HETATM   20  N3  UNL     1       4.731  -0.490   0.226  1.00  0.00           N  
HETATM   21  C13 UNL     1       5.213  -0.515   1.572  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.969  -1.635  -0.162  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.503  -1.449   0.225  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.317  -0.260   0.066  1.00  0.00           C  
HETATM   25  C17 UNL     1      -1.693  -0.215  -0.234  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.146   1.159   3.501  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.483  -0.527   3.051  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.770   0.486   3.732  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.544   1.612   1.180  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.221   1.610   1.751  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.742  -0.112   1.281  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.982   0.691  -3.017  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.361  -0.232  -3.582  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.395   1.658  -0.906  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.256   0.479  -2.024  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.009   1.438   0.775  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.925   1.320  -0.737  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.658   0.215   2.207  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.119  -1.562   1.963  1.00  0.00           H  
HETATM   40  H15 UNL     1       6.292  -0.204   1.558  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.988  -1.789  -1.257  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.400  -2.521   0.344  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.965  -2.389   0.042  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.433  -1.232   1.317  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.060  -0.267   1.132  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    5   25
CONECT    5    6    6   31
CONECT    6    7   10
CONECT    7    8    8    9
CONECT    9   32
CONECT   10   11   11   12
CONECT   12   13   13   25
CONECT   13   14   33
CONECT   14   15   16   16
CONECT   16   17   24
CONECT   17   18   23
CONECT   18   19   34   35
CONECT   19   20   36   37
CONECT   20   21   22
CONECT   21   38   39   40
CONECT   22   23   41   42
CONECT   23   43   44
CONECT   24   25   25   45
END

HMDB0060613
     RDKit          3D
Pefloxacin N-oxide
 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.8903    0.4983    3.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    0.9636    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -0.1823    0.7928 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4249   -1.3010    1.5520 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9893   -0.1382    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -0.1261   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8535   -0.0793   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254   -0.0491   -0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744   -0.0677   -2.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -0.1598   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -0.1510   -3.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -0.2068   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.2398   -2.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -0.2840   -2.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -0.3179   -3.1563 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -0.2937   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142   -0.3383   -0.5596 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.6823   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.7700   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.4901    0.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -0.5152    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -1.6351   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -1.4486    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -0.2602    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -0.2152   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    1.1590    3.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -0.5269    3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    0.4864    3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    1.6118    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    1.6096    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417   -0.1121    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9819    0.6912   -3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.2316   -3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    1.6580   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.4786   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    1.4383    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    1.3202   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    0.2150    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187   -1.5620    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919   -0.2040    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879   -1.7891   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -2.5211    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -2.3888    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -1.2322    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -0.2669    1.1319 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 16 24  1  0
 24 25  2  0
 25  3  1  0
 25 12  1  0
 23 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  5 31  1  0
  9 32  1  0
 13 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
M  CHG  2   3   1   4  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Oxide pefloxacin	HMDB

Chemical Formula

C₁₇H₂₀FN₃O₄

Average Molecular Weight

349.3568

Monoisotopic Molecular Weight

349.143784348

IUPAC Name

3-carboxy-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinolin-1-ium-1-olate

Traditional Name

3-carboxy-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

CC[N+]1([O-])C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1

InChI Identifier

InChI=1S/C17H20FN3O4/c1-3-21(25)10-12(17(23)24)16(22)11-8-13(18)14(9-15(11)21)20-6-4-19(2)5-7-20/h8-10H,3-7H2,1-2H3,(H,23,24)

InChI Key

LJTKAUAKTFMWRP-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
Dihydroquinolone
Quinolone
Dihydroquinoline
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aryl ketone
N-methylpiperazine
N-alkylpiperazine
Aryl fluoride
Aryl halide
1,4-diazinane
Piperazine
Benzenoid
Amino acid
Tertiary aliphatic amine
Tertiary amine
Ketone
Amino acid or derivatives
Azacycle
Trisubstituted n-oxide
N-oxide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic zwitterion
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organohalogen compound
Organofluoride
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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 (HMDB: HMDB0060613)

Organ

Kidney (HMDB: HMDB0060613)
Liver (HMDB: HMDB0060613)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060613)

Cellular substructure

Cytoplasm (HMDB: HMDB0060613)

Source

Endogenous

Endogenous (HMDB: HMDB0060613)

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
Water Solubility	0.8 g/L	ALOGPS
logP	0.59	ALOGPS
logP	-4.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	5.16	ChemAxon
pKa (Strongest Basic)	6.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.73 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.71 m³·mol⁻¹	ChemAxon
Polarizability	34.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]-	209.184	30932474
DeepCCS	[M+Na]+	184.388	30932474
AllCCS	[M+H]+	179.6	32859911
AllCCS	[M+H-H2O]+	176.7	32859911
AllCCS	[M+NH4]+	182.4	32859911
AllCCS	[M+Na]+	183.2	32859911
AllCCS	[M-H]-	185.9	32859911
AllCCS	[M+Na-2H]-	186.3	32859911
AllCCS	[M+HCOO]-	186.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pefloxacin N-oxide	CC[N+]1([O-])C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1	3512.8	Standard polar	33892256
Pefloxacin N-oxide	CC[N+]1([O-])C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1	2143.7	Standard non polar	33892256
Pefloxacin N-oxide	CC[N+]1([O-])C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1	2867.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pefloxacin N-oxide,1TMS,isomer #1	CC[N+]1([O-])C=C(C(=O)O[Si](C)(C)C)C(=O)C2=CC(F)=C(N3CCN(C)CC3)C=C21	2780.6	Semi standard non polar	33892256
Pefloxacin N-oxide,1TBDMS,isomer #1	CC[N+]1([O-])C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2=CC(F)=C(N3CCN(C)CC3)C=C21	3008.2	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 - Pefloxacin N-oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00c0-3089000000-142fccd183b4e95f984c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pefloxacin N-oxide GC-MS (1 TMS) - 70eV, Positive	splash10-056u-8029400000-9f0b3343f1a4ef469cb1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pefloxacin N-oxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Pefloxacin N-oxide 10V, Positive-QTOF	splash10-0ue9-0009000000-b26ae99fe42284fac399	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pefloxacin N-oxide 20V, Positive-QTOF	splash10-0f89-0039000000-539996432e46d8cd8ff2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pefloxacin N-oxide 40V, Positive-QTOF	splash10-05bo-5394000000-ac7ec91538dd03239550	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pefloxacin N-oxide 10V, Negative-QTOF	splash10-0002-0009000000-60f0b334b414ca3a1cd3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pefloxacin N-oxide 20V, Negative-QTOF	splash10-0002-4009000000-7722511f10f38832ab23	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pefloxacin N-oxide 40V, Negative-QTOF	splash10-00kf-9310000000-b0fa2ac38e83693ba424	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134898

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

Not Available

Showing metabocard for Pefloxacin N-oxide (HMDB0060613)

MOL for HMDB0060613 (Pefloxacin N-oxide)

3D MOL for HMDB0060613 (Pefloxacin N-oxide)

3D SDF for HMDB0060613 (Pefloxacin N-oxide)

3D-SDF for HMDB0060613 (Pefloxacin N-oxide)

PDB for HMDB0060613 (Pefloxacin N-oxide)

3D PDB for HMDB0060613 (Pefloxacin N-oxide)

SMILES for HMDB0060613 (Pefloxacin N-oxide)

INCHI for HMDB0060613 (Pefloxacin N-oxide)

Structure for HMDB0060613 (Pefloxacin N-oxide)

3D Structure for HMDB0060613 (Pefloxacin N-oxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra