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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:06 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029861

Secondary Accession Numbers

HMDB29861

Metabolite Identification

Common Name

Enrofloxacin

Description

Enrofloxacin is a veterinary antibacterial agent, used in poultry. Enrofloxacin is a fluoroquinolone antibiotic sold by the Bayer Corporation under the trade name Baytril(r). Enrofloxacin is currently FDA-approved for treatment of individual pets and domestic animals in the United States. In September 2005, the FDA withdrew approval of Baytril for use in water to treat flocks of poultry, as this practice was noted to promote the evolution of fluoroquinolone-resistant strains of the bacterium Campylobacter, a human pathogen. Fluoroquinolones such as ciprofloxacin are widely used in the treatment of human disease. Enrofloxacin is a synthetic chemotherapeutic agent from the class of the fluoroquinolone carboxylic acid derivatives. It has antibacterial activity against a broad spectrum of Gram-negative and Gram-positive bacteria. Its mechanism of action is not thoroughly understood, but it is believed to act by inhibiting bacterial DNA gyrase (a type-II topoisomerase), thereby preventing DNA supercoiling and DNA synthesis. It is a bactericidal agent. The bactericidal activity of enrofloxacin is concentration dependent, with susceptible bacteria cell death occurring within 20-30 minutes of exposure. Enrofloxacin has demonstrated a significant post-antibiotic effect for both Gram-negative and Gram-positive bacteria and is active in both stationary and growth phases of bacterial replication. http://www.fda.gov/cvm/Documents/baytrilDDL.pdf is a broken lin

Structure

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


  Mrv0541 02241216242D          

 26 29  0  0  0  0            999 V2000
    0.7214   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -0.1600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    2.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    1.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    3.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -3.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -3.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -2.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -1.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0029861
     RDKit          3D
Enrofloxacin
 48 51  0  0  0  0  0  0  0  0999 V2000
    6.5129   -0.6320   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    0.2416   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109   -0.0060   -0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -1.2290    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -1.1413    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -0.1191    0.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    0.1680    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.0743   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    0.3424    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    0.7191    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    0.8214    2.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.5453    2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    0.6339    3.0505 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    0.9859    1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    1.3267    3.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233    0.8690    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    1.1445    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019    1.4860    2.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137    1.0423    0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225    0.4940   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    0.2376   -0.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -0.1575   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0920   -0.0468   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    1.3034   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6560   -0.2217   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3499    1.5411   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    1.5990    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    1.8952   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  6 25  1  0
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 26  3  1  0
 12  7  1  0
 24 22  1  0
 21  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
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  4 32  1  0
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 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END


  Mrv0541 02241216242D          

 26 29  0  0  0  0            999 V2000
    0.7214   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -0.1600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    2.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    1.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    3.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -3.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -3.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7638    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -2.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -1.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0029861

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)

> <INCHI_KEY>
SPFYMRJSYKOXGV-UHFFFAOYSA-N

> <FORMULA>
C19H22FN3O3

> <MOLECULAR_WEIGHT>
359.3947

> <EXACT_MASS>
359.16451979

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.52874222719433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
1.150778426889775

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.691950641438551

> <JCHEM_PKA_STRONGEST_BASIC>
6.677999998610146

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
97.98269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
baytril

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029861
     RDKit          3D
Enrofloxacin
 48 51  0  0  0  0  0  0  0  0999 V2000
    6.5129   -0.6320   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    0.2416   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109   -0.0060   -0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -1.2290    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -1.1413    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -0.1191    0.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    0.1680    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.0743   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    0.3424    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    0.7191    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    0.8214    2.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.5453    2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    0.6339    3.0505 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    0.9859    1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    1.3267    3.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233    0.8690    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    1.1445    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019    1.4860    2.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137    1.0423    0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225    0.4940   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    0.2376   -0.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -0.1575   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -1.4950   -2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -1.1979   -2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    0.7050   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889    1.1482   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263   -1.0400   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -1.4340   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920   -0.0468   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    1.3034   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    0.2257    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -1.8584   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524   -1.8584    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -1.0881    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -2.1222    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -0.2217   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    1.1158    3.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2934    0.2469   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    0.3952   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    0.7189   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -2.2589   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -1.5397   -3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -0.9105   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -1.6902   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.0203   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    1.5411   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    1.5990    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    1.8952   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 26  3  1  0
 12  7  1  0
 24 22  1  0
 21  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
 11 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.347  -0.299   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.001   0.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.001   1.945   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.347   2.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.694   1.945   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.694   0.450   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       4.041  -0.299   0.000  0.00  0.00           F+0
HETATM    8  O   UNK     0       2.694   4.939   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.347   4.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.001   4.939   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.347   4.190   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.347   2.694   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -1.347   7.184   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.001   6.436   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.347   7.184   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.694  -7.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.347  -6.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.544   1.945   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.041   1.945   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.292   0.599   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.694  -2.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.694  -4.190   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.347  -4.939   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.001  -4.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.001  -2.694   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.347  -1.945   0.000  0.00  0.00           N+0
CONECT    1    2    6   26                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    4    8   10                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12    3   11   18                                                  
CONECT   13   14                                                            
CONECT   14   10   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   16   23                                                       
CONECT   18   12   19   20                                                  
CONECT   19   18   20                                                       
CONECT   20   18   19                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23                                                       
CONECT   23   17   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26    1   21   25                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0029861
HETATM    1  C1  UNL     1       6.513  -0.632  -0.852  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.589   0.242  -0.064  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.211  -0.006  -0.291  1.00  0.00           N  
HETATM    4  C3  UNL     1       3.669  -1.229   0.165  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.364  -1.141   0.908  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.495  -0.119   0.412  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.199   0.168   0.877  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.860   0.074  -0.033  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.159   0.342   0.326  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.427   0.719   1.633  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.410   0.821   2.555  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.119   0.545   2.164  1.00  0.00           C  
HETATM   13  F1  UNL     1       0.926   0.634   3.050  1.00  0.00           F  
HETATM   14  C11 UNL     1      -3.740   0.986   1.971  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.974   1.327   3.159  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.723   0.869   1.007  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.107   1.144   1.333  1.00  0.00           C  
HETATM   18  O2  UNL     1      -6.402   1.486   2.510  1.00  0.00           O  
HETATM   19  O3  UNL     1      -7.114   1.042   0.389  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.422   0.494  -0.276  1.00  0.00           C  
HETATM   21  N3  UNL     1      -3.142   0.238  -0.591  1.00  0.00           N  
HETATM   22  C15 UNL     1      -2.802  -0.157  -1.924  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.338  -1.495  -2.304  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.758  -1.198  -2.519  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.993   0.705  -0.675  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.389   1.148  -0.212  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.326  -1.040  -0.184  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.017  -1.434  -1.430  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.092  -0.047  -1.629  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.787   1.303  -0.390  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.886   0.226   1.008  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.462  -1.858  -0.751  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.352  -1.858   0.780  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.553  -1.088   1.999  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.824  -2.122   0.764  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.656  -0.222  -1.073  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.646   1.116   3.565  1.00  0.00           H  
HETATM   38  H12 UNL     1      -7.293   0.247  -0.187  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.174   0.395  -1.055  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.537   0.719  -2.573  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.052  -2.259  -1.573  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.709  -1.540  -3.229  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.180  -0.911  -3.481  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.479  -1.690  -1.836  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.171   0.020  -1.537  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.350   1.541  -0.938  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.326   1.599   0.803  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.730   1.895  -0.958  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   26
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   25
CONECT    7    8    8   12
CONECT    8    9   36
CONECT    9   10   10   21
CONECT   10   11   14
CONECT   11   12   12   37
CONECT   12   13
CONECT   14   15   15   16
CONECT   16   17   20   20
CONECT   17   18   18   19
CONECT   19   38
CONECT   20   21   39
CONECT   21   22
CONECT   22   23   24   40
CONECT   23   24   41   42
CONECT   24   43   44
CONECT   25   26   45   46
CONECT   26   47   48
END

HMDB0029861
     RDKit          3D
Enrofloxacin
 48 51  0  0  0  0  0  0  0  0999 V2000
    6.5129   -0.6320   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    0.2416   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109   -0.0060   -0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -1.2290    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -1.1413    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -0.1191    0.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    0.1680    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.0743   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    0.3424    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    0.7191    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    0.8214    2.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.5453    2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    0.6339    3.0505 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    0.9859    1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    1.3267    3.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233    0.8690    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    1.1445    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019    1.4860    2.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137    1.0423    0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225    0.4940   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    0.2376   -0.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -0.1575   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -1.4950   -2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -1.1979   -2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    0.7050   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889    1.1482   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263   -1.0400   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -1.4340   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920   -0.0468   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    1.3034   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    0.2257    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -1.8584   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524   -1.8584    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -1.0881    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -2.1222    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -0.2217   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    1.1158    3.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2934    0.2469   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    0.3952   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    0.7189   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -2.2589   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -1.5397   -3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -0.9105   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -1.6902   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.0203   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    1.5411   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    1.5990    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    1.8952   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 26  3  1  0
 12  7  1  0
 24 22  1  0
 21  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
 11 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Baytril	ChEBI
ERFX	Kegg
1-Cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid, 9ci	HMDB
Bay VP 2674	HMDB
CFPQ	HMDB
Endrofloxicin	HMDB
Enrofloxacine	HMDB
Enrofloxacino	HMDB
Enrofloxacinum	HMDB
Enroxil	HMDB
N-Ethylciprofloxacin	HMDB
Bay-VP-2674	HMDB

Chemical Formula

C₁₉H₂₂FN₃O₃

Average Molecular Weight

359.3947

Monoisotopic Molecular Weight

359.16451979

IUPAC Name

1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

baytril

CAS Registry Number

93106-60-6

SMILES

CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O

InChI Identifier

InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)

InChI Key

SPFYMRJSYKOXGV-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
Dialkylarylamine
Tertiary aliphatic/aromatic amine
N-alkylpiperazine
Benzenoid
Pyridine
Aryl fluoride
Piperazine
Aryl halide
1,4-diazinane
Vinylogous amide
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Amino acid
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Amine
Organic oxide
Organohalogen compound
Organofluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organofluorine compound (CHEBI:35720 )
N-arylpiperazine (CHEBI:35720 )
cyclopropanes (CHEBI:35720 )
N-alkylpiperazine (CHEBI:35720 )
quinolone (CHEBI:35720 )
quinolinemonocarboxylic acid (CHEBI:35720 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029861)
Cytoplasm (HMDB: HMDB0029861)

Source

Exogenous

Exogenous (HMDB: HMDB0029861)

Food

Food (HMDB: HMDB0029861)

Endogenous

Endogenous (HMDB: HMDB0029861)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0029861)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	219 - 221 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	190.627	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001111

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.61 g/L	ALOGPS
logP	0.58	ALOGPS
logP	1.15	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	5.69	ChemAxon
pKa (Strongest Basic)	6.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.98 m³·mol⁻¹	ChemAxon
Polarizability	37.53 Å³	ChemAxon
Number of Rings	4	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]+	183.054	30932474
DeepCCS	[M-H]-	180.696	30932474
DeepCCS	[M-2H]-	214.472	30932474
DeepCCS	[M+Na]+	189.7	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	181.1	32859911
AllCCS	[M+NH4]+	186.5	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	185.9	32859911
AllCCS	[M+Na-2H]-	185.7	32859911
AllCCS	[M+HCOO]-	185.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.38 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0346 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.22 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	122.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	824.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	194.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	140.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	86.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	288.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	351.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	302.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	672.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	82.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1108.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	285.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	476.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	395.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	48.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Enrofloxacin	CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O	3420.9	Standard polar	33892256
Enrofloxacin	CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O	2661.9	Standard non polar	33892256
Enrofloxacin	CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O	3574.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Enrofloxacin,1TMS,isomer #1	CCN1CCN(C2=CC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C)=CN3C2CC2)CC1	3332.6	Semi standard non polar	33892256
Enrofloxacin,1TBDMS,isomer #1	CCN1CCN(C2=CC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN3C2CC2)CC1	3518.0	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 - Enrofloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fyo-3039000000-59b648670bc1f1afc988	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enrofloxacin GC-MS (1 TMS) - 70eV, Positive	splash10-014i-5007900000-0b5cc8ff0efe2333a5f8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enrofloxacin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-qTof , Positive-QTOF	splash10-0089-0910000000-4fa87f5d615526253c23	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-qTof , Positive-QTOF	splash10-001i-0911000000-9ce11eb4989b09ec8c84	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-qTof , Positive-QTOF	splash10-0fr2-2693000000-3679c40c5dc700dbf56e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-QTOF , positive-QTOF	splash10-03di-0019000000-e7a949a1162db1f03652	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-QTOF , positive-QTOF	splash10-08fr-0096000000-feb7821fd491a2011266	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-QTOF , positive-QTOF	splash10-0cdr-0290000000-0c9063320cd19d05594c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-QFT , positive-QTOF	splash10-03di-0009000000-0ceccd896185c92779f2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-QFT , positive-QTOF	splash10-02t9-0009000000-7c4f963eafeedb87df04	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-QFT , positive-QTOF	splash10-01ot-2097000000-387e4f1c103c53c8ecc9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-QFT , positive-QTOF	splash10-0ula-2290000000-89a0cbe2960439c00dc5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-QFT , positive-QTOF	splash10-0uki-4890000000-a3285b7b0c6fedababb2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-QFT , positive-QTOF	splash10-0uki-2940000000-22b987c1b1a6c35f6cfb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-QFT , positive-QTOF	splash10-0ka2-1900000000-253c46c9c07205bffb6f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-QFT , positive-QTOF	splash10-057i-3900000000-3d251200ff423bd15d97	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-QFT , positive-QTOF	splash10-0a6r-8900000000-4692d2e949c698cfe6a2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-ITFT , positive-QTOF	splash10-03di-0090000000-4993689e3911744859f5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-ITFT , positive-QTOF	splash10-0udr-2490000000-1289668cde8adf202d13	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-ITFT , positive-QTOF	splash10-014i-0009000000-bb587a05511f39f01449	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enrofloxacin LC-ESI-ITFT , positive-QTOF	splash10-014i-0009000000-34f80939d0727bed0ca0	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enrofloxacin 10V, Positive-QTOF	splash10-03di-0009000000-398409151b5424b8f1f6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enrofloxacin 20V, Positive-QTOF	splash10-01ox-4029000000-1c66a6a32ad70a114cf5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enrofloxacin 40V, Positive-QTOF	splash10-0006-9030000000-08910ee7cc238036b863	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enrofloxacin 10V, Negative-QTOF	splash10-08fr-0009000000-82765856b0d615cad425	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enrofloxacin 20V, Negative-QTOF	splash10-03di-0179000000-f208ae885a779eee2c64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enrofloxacin 40V, Negative-QTOF	splash10-0w2i-2190000000-c85c2f6bc3548f8bce76	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11404

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001086

KNApSAcK ID

Not Available

Chemspider ID

64326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Enrofloxacin

METLIN ID

Not Available

PubChem Compound

71188

PDB ID

Not Available

ChEBI ID

35720

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

Salmon SA, Watts JL, Case CA, Hoffman LJ, Wegener HC, Yancey RJ Jr: Comparison of MICs of ceftiofur and other antimicrobial agents against bacterial pathogens of swine from the United States, Canada, and Denmark. J Clin Microbiol. 1995 Sep;33(9):2435-44. [PubMed:7494042 ]
Aguilera R, Gutierrez OL, Sumano LH: Enhancement of enrofloxacin serum antibacterial activity by calcium primed broilers. Res Vet Sci. 2007 Feb;82(1):80-4. Epub 2006 Apr 18. [PubMed:16624360 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Enrofloxacin (HMDB0029861)

MOL for HMDB0029861 (Enrofloxacin)

3D MOL for HMDB0029861 (Enrofloxacin)

3D SDF for HMDB0029861 (Enrofloxacin)

3D-SDF for HMDB0029861 (Enrofloxacin)

PDB for HMDB0029861 (Enrofloxacin)

3D PDB for HMDB0029861 (Enrofloxacin)

SMILES for HMDB0029861 (Enrofloxacin)

INCHI for HMDB0029861 (Enrofloxacin)

Structure for HMDB0029861 (Enrofloxacin)

3D Structure for HMDB0029861 (Enrofloxacin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra