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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:00:47 UTC

Update Date

2022-03-07 02:56:14 UTC

HMDB ID

HMDB0039526

Secondary Accession Numbers

HMDB39526

Metabolite Identification

Common Name

Sarafloxacin

Description

Sarafloxacin belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review a significant number of articles have been published on Sarafloxacin.

Structure

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


  Mrv0541 05061311122D          

 28 31  0  0  0  0            999 V2000
    3.5724   -1.2375    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
M  END

HMDB0039526
     RDKit          3D
Sarafloxacin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.5960    2.4533   -0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    3.0727   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724    4.4386   -1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.3157   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.9505   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    0.2133   -0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -1.1977   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -2.0634   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960   -3.4374   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -3.9532    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   -5.2973    0.4466 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -3.1059    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -1.7477    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    0.7839   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    0.0482    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    0.6259    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -0.1318    0.4715 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    0.0596    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    0.1011    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -0.9735    0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.8706   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -1.1935   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    1.9902    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    2.5848    0.0982 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    2.7521   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    2.1467   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    2.9348   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566    4.1905   -0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    5.0295   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    0.4623   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301   -1.7090   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -4.1276   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -3.5289    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -1.0796    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -1.0291    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -0.8387    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    0.9352    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131    1.0454    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    0.0402    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -1.8655    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    0.1375   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -1.5830   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -1.2346   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -2.1683    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406    3.8244   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  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
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27  4  1  0
 13  7  1  0
 26 14  1  0
 22 17  1  0
  3 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 25 45  1  0
M  END


  Mrv0541 05061311122D          

 28 31  0  0  0  0            999 V2000
    3.5724   -1.2375    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039526

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)

> <INCHI_KEY>
XBHBWNFJWIASRO-UHFFFAOYSA-N

> <FORMULA>
C20H17F2N3O3

> <MOLECULAR_WEIGHT>
385.3641

> <EXACT_MASS>
385.123797835

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.15136988495837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.5644399522790208

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.739511618379093

> <JCHEM_PKA_STRONGEST_BASIC>
8.67628873768534

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
99.89889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sarafloxacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039526
     RDKit          3D
Sarafloxacin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.5960    2.4533   -0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    3.0727   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724    4.4386   -1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.3157   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.9505   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    0.2133   -0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -1.1977   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -2.0634   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960   -3.4374   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -3.9532    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   -5.2973    0.4466 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -3.1059    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -1.7477    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    0.7839   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    0.0482    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    0.6259    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -0.1318    0.4715 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    0.0596    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    0.1011    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -0.9735    0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.8706   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -1.1935   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    1.9902    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    2.5848    0.0982 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    2.7521   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    2.1467   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    2.9348   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566    4.1905   -0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    5.0295   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    0.4623   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301   -1.7090   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -4.1276   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -3.5289    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -1.0796    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -1.0291    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -0.8387    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    0.9352    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131    1.0454    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    0.0402    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -1.8655    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    0.1375   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -1.5830   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -1.2346   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -2.1683    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406    3.8244   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  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
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27  4  1  0
 13  7  1  0
 26 14  1  0
 22 17  1  0
  3 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       5.335  -4.620   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       0.000   4.620   0.000  0.00  0.00           F+0
HETATM   23  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    3   12                                                       
CONECT    2    4   12                                                       
CONECT    3    1   13                                                       
CONECT    4    2   13                                                       
CONECT    5    7   23                                                       
CONECT    6    8   23                                                       
CONECT    7    5   24                                                       
CONECT    8    6   24                                                       
CONECT    9   14   16                                                       
CONECT   10   17   18                                                       
CONECT   11   15   25                                                       
CONECT   12    1    2   21                                                  
CONECT   13    3    4   25                                                  
CONECT   14    9   17   19                                                  
CONECT   15   11   19   20                                                  
CONECT   16    9   18   22                                                  
CONECT   17   10   14   25                                                  
CONECT   18   10   16   24                                                  
CONECT   19   14   15   26                                                  
CONECT   20   15   27   28                                                  
CONECT   21   12                                                            
CONECT   22   16                                                            
CONECT   23    5    6                                                       
CONECT   24    7    8   18                                                  
CONECT   25   11   13   17                                                  
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   20                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0039526
HETATM    1  O1  UNL     1      -5.596   2.453  -0.986  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.516   3.073  -0.929  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.472   4.439  -1.117  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.291   2.316  -0.657  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.328   0.951  -0.468  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.234   0.213  -0.217  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.323  -1.198  -0.028  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.923  -2.063  -1.023  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.996  -3.437  -0.871  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.485  -3.953   0.314  1.00  0.00           C  
HETATM   11  F1  UNL     1      -2.550  -5.297   0.447  1.00  0.00           F  
HETATM   12  C8  UNL     1      -2.890  -3.106   1.321  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.805  -1.748   1.142  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.018   0.784  -0.135  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.121   0.048   0.122  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.369   0.626   0.207  1.00  0.00           C  
HETATM   17  N2  UNL     1       2.536  -0.132   0.471  1.00  0.00           N  
HETATM   18  C13 UNL     1       3.403   0.060   1.596  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.865   0.101   1.155  1.00  0.00           C  
HETATM   20  N3  UNL     1       5.170  -0.974   0.246  1.00  0.00           N  
HETATM   21  C15 UNL     1       4.316  -0.871  -0.919  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.903  -1.194  -0.460  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.419   1.990   0.020  1.00  0.00           C  
HETATM   24  F2  UNL     1       2.631   2.585   0.098  1.00  0.00           F  
HETATM   25  C18 UNL     1       0.309   2.752  -0.237  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.944   2.147  -0.319  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.060   2.935  -0.580  1.00  0.00           C  
HETATM   28  O3  UNL     1      -1.957   4.190  -0.745  1.00  0.00           O  
HETATM   29  H1  UNL     1      -5.283   5.029  -0.951  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.310   0.462  -0.530  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.530  -1.709  -1.976  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.684  -4.128  -1.649  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.274  -3.529   2.251  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.121  -1.080   1.927  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.043  -1.029   0.265  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.311  -0.839   2.252  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.195   0.935   2.203  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.113   1.045   0.654  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.474   0.040   2.072  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.979  -1.866   0.719  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.352   0.137  -1.346  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.586  -1.583  -1.712  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.189  -1.235  -1.315  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.964  -2.168   0.072  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.341   3.824  -0.385  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5    5   27
CONECT    5    6   30
CONECT    6    7   14
CONECT    7    8    8   13
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   11   12
CONECT   12   13   13   33
CONECT   13   34
CONECT   14   15   15   26
CONECT   15   16   35
CONECT   16   17   23   23
CONECT   17   18   22
CONECT   18   19   36   37
CONECT   19   20   38   39
CONECT   20   21   40
CONECT   21   22   41   42
CONECT   22   43   44
CONECT   23   24   25
CONECT   25   26   26   45
CONECT   26   27
CONECT   27   28   28
END

HMDB0039526
     RDKit          3D
Sarafloxacin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.5960    2.4533   -0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    3.0727   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724    4.4386   -1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.3157   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.9505   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    0.2133   -0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -1.1977   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -2.0634   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960   -3.4374   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -3.9532    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   -5.2973    0.4466 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -3.1059    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -1.7477    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    0.7839   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    0.0482    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    0.6259    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -0.1318    0.4715 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    0.0596    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    0.1011    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -0.9735    0.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.8706   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -1.1935   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    1.9902    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    2.5848    0.0982 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    2.7521   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    2.1467   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    2.9348   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566    4.1905   -0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    5.0295   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    0.4623   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301   -1.7090   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -4.1276   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -3.5289    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -1.0796    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -1.0291    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -0.8387    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    0.9352    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131    1.0454    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    0.0402    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -1.8655    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    0.1375   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -1.5830   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -1.2346   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -2.1683    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406    3.8244   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  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
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27  4  1  0
 13  7  1  0
 26 14  1  0
 22 17  1  0
  3 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-fluoro-1-(4-Fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid, 9ci	HMDB
a 57135	HMDB
Difloxacine	HMDB
Difloxacino	HMDB
Difloxacinum	HMDB
Quinolone der.	HMDB
Saraflox	HMDB
Sarafloxacin hydrochloride	HMDB, MeSH
Sarafloxacin hydrochloride trihydrate	HMDB
Sarafloxacine	HMDB
Sarafloxacino	HMDB
Sarafloxacinum	HMDB
1-(4-Fluorophenyl)-6-fluoro-7-(1-piperazinyl)-1,4-dihydro-4-oxo-quinoline-3-carboxylic acid	MeSH
6-Fluoro-1-(4-fluorophenyl)-7-piperazinyl-1,4-dihydro-4-quinolone-3-carboxylic acid	MeSH
1-FPFPOC	MeSH

Chemical Formula

C₂₀H₁₇F₂N₃O₃

Average Molecular Weight

385.3641

Monoisotopic Molecular Weight

385.123797835

IUPAC Name

6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

sarafloxacin

CAS Registry Number

98105-99-8

SMILES

OC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O

InChI Identifier

InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)

InChI Key

XBHBWNFJWIASRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
Quinoline-3-carboxylic acid
Fluoroquinolone
N-arylpiperazine
Aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Tertiary amine
Amino acid or derivatives
Amino acid
Secondary amine
Azacycle
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Organofluoride
Organonitrogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organohalogen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039526)
Cytoplasm (HMDB: HMDB0039526)

Source

Exogenous

Food

Food (HMDB: HMDB0039526)

Not Available

Nutrient (HMDB: HMDB0039526)

Industrial application

Pharmaceutical industry

Antimicrobial agent

Antimicrobial agent (HMDB: HMDB0039526)

Pharmaceutical (HMDB: HMDB0039526)

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	0.1 g/L	ALOGPS
logP	0.29	ALOGPS
logP	0.56	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	5.74	ChemAxon
pKa (Strongest Basic)	8.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.88 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.9 m³·mol⁻¹	ChemAxon
Polarizability	37.15 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]+	190.098	30932474
DeepCCS	[M-H]-	187.74	30932474
DeepCCS	[M-2H]-	221.679	30932474
DeepCCS	[M+Na]+	196.907	30932474
AllCCS	[M+H]+	187.1	32859911
AllCCS	[M+H-H2O]+	184.3	32859911
AllCCS	[M+NH4]+	189.7	32859911
AllCCS	[M+Na]+	190.5	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	186.5	32859911
AllCCS	[M+HCOO]-	185.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sarafloxacin	OC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3907.3	Standard polar	33892256
Sarafloxacin	OC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	2962.4	Standard non polar	33892256
Sarafloxacin	OC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3740.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sarafloxacin,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3352.4	Semi standard non polar	33892256
Sarafloxacin,1TMS,isomer #2	C[Si](C)(C)N1CCN(C2=CC3=C(C=C2F)C(=O)C(C(=O)O)=CN3C2=CC=C(F)C=C2)CC1	3475.3	Semi standard non polar	33892256
Sarafloxacin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCN([Si](C)(C)C)CC3)=C(F)C=C2C1=O	3463.5	Semi standard non polar	33892256
Sarafloxacin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCN([Si](C)(C)C)CC3)=C(F)C=C2C1=O	3445.5	Standard non polar	33892256
Sarafloxacin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3588.2	Semi standard non polar	33892256
Sarafloxacin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN(C2=CC3=C(C=C2F)C(=O)C(C(=O)O)=CN3C2=CC=C(F)C=C2)CC1	3726.5	Semi standard non polar	33892256
Sarafloxacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCN([Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O	3894.9	Semi standard non polar	33892256
Sarafloxacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCN([Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O	3843.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sarafloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-066u-1039000000-a33c7148ef4cd3fa18e8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sarafloxacin GC-MS (1 TMS) - 70eV, Positive	splash10-006x-7006900000-a4b6adef90fd97f1dc4f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sarafloxacin 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 - Sarafloxacin LC-ESI-QTOF , positive-QTOF	splash10-000i-0009000000-d47328df5ce72c290c73	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin LC-ESI-QTOF , positive-QTOF	splash10-000i-0009000000-be757d6bc548f7ae632e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin LC-ESI-QTOF , positive-QTOF	splash10-0079-0298000000-56c1868d9a505a5ac940	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin LC-ESI-QFT , positive-QTOF	splash10-000i-0009000000-41d7e30d2cdfe003d56b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin LC-ESI-QFT , positive-QTOF	splash10-000f-0019000000-353fd43b65bf2b9df386	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin LC-ESI-QFT , positive-QTOF	splash10-000b-0098000000-96ca0f6085a81c7621e2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin LC-ESI-QFT , positive-QTOF	splash10-0002-0192000000-88be2a87a02807977dc2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin LC-ESI-QFT , positive-QTOF	splash10-0a4j-0490000000-6e43540b7935c936fc98	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin LC-ESI-QFT , positive-QTOF	splash10-0a6r-0590000000-cb1034859aef55b5a527	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin LC-ESI-QFT , positive-QTOF	splash10-056r-2970000000-c8e1f01af7fe477cadbc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin LC-ESI-QFT , positive-QTOF	splash10-0a7i-4940000000-9463f2c28615a52c711d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin LC-ESI-QFT , positive-QTOF	splash10-0a7i-6920000000-a41dfb757e7cae46b5ad	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin 50V, Positive-QTOF	splash10-0079-0298000000-56c1868d9a505a5ac940	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin 15V, Positive-QTOF	splash10-000i-0009000000-89b950d80390227f227d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin 40V, Positive-QTOF	splash10-000i-0009000000-be757d6bc548f7ae632e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin -1V, Positive-QTOF	splash10-000i-0009000000-ed809227bd635f7c6a20	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin 50V, Positive-QTOF	splash10-0079-0298000000-30cc7f259e5ee68c6078	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin 30V, Positive-QTOF	splash10-000f-0019000000-1f1b488ec73a5ed05f98	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sarafloxacin 45V, Positive-QTOF	splash10-000b-0089000000-6b716fe8bf8705a5e323	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sarafloxacin 10V, Positive-QTOF	splash10-000i-0009000000-aa13a4a6acf2928ed98e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sarafloxacin 20V, Positive-QTOF	splash10-00ko-0009000000-9254111c400ce8c4b723	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sarafloxacin 40V, Positive-QTOF	splash10-05i3-3019000000-dc7eb9196ee35e814738	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sarafloxacin 10V, Negative-QTOF	splash10-000x-0009000000-ddabba00488fda612d15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sarafloxacin 20V, Negative-QTOF	splash10-0006-0009000000-3e0ebdc7745a77daf20e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sarafloxacin 40V, Negative-QTOF	splash10-0006-8179000000-df189f37622a1f1ac079	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

DB11491

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019139

KNApSAcK ID

Not Available

Chemspider ID

50727

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sarafloxacin

METLIN ID

Not Available

PubChem Compound

25273230

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

Authors unspecified: Evaluation of certain veterinary drug residues in food. Fiftieth report of the joint FAO/WHO Expert Committee on Food Additives. World Health Organ Tech Rep Ser. 1999;888:i-vii, 1-95. [PubMed:10416362 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Sarafloxacin (HMDB0039526)

MOL for HMDB0039526 (Sarafloxacin)

3D MOL for HMDB0039526 (Sarafloxacin)

3D SDF for HMDB0039526 (Sarafloxacin)

3D-SDF for HMDB0039526 (Sarafloxacin)

PDB for HMDB0039526 (Sarafloxacin)

3D PDB for HMDB0039526 (Sarafloxacin)

SMILES for HMDB0039526 (Sarafloxacin)

INCHI for HMDB0039526 (Sarafloxacin)

Structure for HMDB0039526 (Sarafloxacin)

3D Structure for HMDB0039526 (Sarafloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra