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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1)transporters (3) Show 4 proteins XML

enzymes (1)transporters (3) Show 4 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:57 UTC

HMDB ID

HMDB0015339

Secondary Accession Numbers

HMDB15339

Metabolite Identification

Common Name

Sparfloxacin

Description

Sparfloxacin, also known as SPFX or zagam, 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. Sparfloxacin is a drug which is used for the treatment of adults with the following infections caused by susceptible strains microorganisms: community-acquired pneumonia (caused by chlamydia pneumoniae, haemophilus influenzae, haemophilus parainfluenzae, moraxella catarrhalis, mycoplasma pneumoniae, or streptococcus pneumoniae) and acute bacterial exacerbations of chronic bronchitis (caused by chlamydia pneumoniae, enterobacter cloacae, haemophilus influenzae, haemophilus parainfluenzae, klebsiella pneumoniae, moraxella catarrhalis, staphylococcus aureus, or streptococcus pneumoniae). Sparfloxacin is a very strong basic compound (based on its pKa). Following a single 400 mg oral dose of sparfloxacin, the mean peak concentration in cantharides-induced inflammatory fluid is 1.3 lA-g per ml after a mean duration of 5 h post-dose. The incidence of phototoxicity associated with sparfloxacin appears to be higher than that observed with ciprofloxacin and ofloxacin but less than that reported for fleroxacin, pefloxacin, enoxacin and nalidixic acid. For many gram-negative bacteria DNA gyrase is the target, whereas topoisomerase IV is the target for many gram-positive bacteria. The overall rates of drug-related adverse reactions for sparfloxacin 400/200 mg versus comparators and 200/100 mg versus the comparator (amoxicillin/clavulanic acid) were 13.7 versus 17.7%, and 9.5 versus 13.2%, respectively.

Structure

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

1208
  Mrv0541 02231215192D          

 28 31  0  0  1  0            999 V2000
    5.2224   -1.1591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    2.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745   -0.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649   -1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692   -1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  2  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  6  0  0  0
 15 17  1  0  0  0  0
 15 27  1  6  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0015339
     RDKit          3D
Sparfloxacin
 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.2310    1.9622    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.8754    0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2899    0.7256    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -0.4802   -0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -0.6841   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -1.7886   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -2.7462   -1.4479 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -1.9519   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -3.0917   -1.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -1.0161   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -1.1995   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -2.2496   -1.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -0.2467   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   -0.4186   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444    0.4508    0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -1.5267   -0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.8758    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    1.0565    0.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    2.2218    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    3.3773    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    3.5129    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.1061    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    0.2405    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    1.3613    0.7894 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -1.4887   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859   -1.1505   -0.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0856   -2.3604   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882   -0.3902    0.7620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3157    2.0731    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    2.9091    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    1.8143    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    1.1878   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    0.6850    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    1.6410   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -3.0453   -2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -4.0040   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258   -2.4546   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    1.6087    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    2.0545    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396    3.9736    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    3.2831   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    4.2208    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    3.4877    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -2.4972   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -1.5703   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -0.4623   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -3.2324    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365   -2.6577   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449   -2.0890   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -0.9022    1.4742 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28  2  1  0
 23  5  1  0
 22 10  1  0
 21 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  3 33  1  0
  3 34  1  0
  9 35  1  0
  9 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  6
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
M  END

1208
  Mrv0541 02231215192D          

 28 31  0  0  1  0            999 V2000
    5.2224   -1.1591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    2.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745   -0.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649   -1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692   -1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  2  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  6  0  0  0
 15 17  1  0  0  0  0
 15 27  1  6  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015339

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+

> <INCHI_KEY>
DZZWHBIBMUVIIW-DTORHVGOSA-N

> <FORMULA>
C19H22F2N4O3

> <MOLECULAR_WEIGHT>
392.3998

> <EXACT_MASS>
392.165997

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.978715462680256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.04322814690873515

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.891070633577437

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.753208582916295

> <JCHEM_PKA_STRONGEST_BASIC>
8.791968707803683

> <JCHEM_POLAR_SURFACE_AREA>
98.89999999999999

> <JCHEM_REFRACTIVITY>
101.6938

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sparfloxacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015339
     RDKit          3D
Sparfloxacin
 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.2310    1.9622    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.8754    0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2899    0.7256    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -0.4802   -0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -0.6841   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -1.7886   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -2.7462   -1.4479 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -1.9519   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -3.0917   -1.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -1.0161   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -1.1995   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -2.2496   -1.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -0.2467   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   -0.4186   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444    0.4508    0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -1.5267   -0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.8758    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    1.0565    0.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    2.2218    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    3.3773    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    3.5129    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.1061    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    0.2405    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    1.3613    0.7894 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -1.4887   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859   -1.1505   -0.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0856   -2.3604   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882   -0.3902    0.7620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3157    2.0731    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    2.9091    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    1.8143    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    1.1878   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    0.6850    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    1.6410   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -3.0453   -2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -4.0040   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258   -2.4546   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    1.6087    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    2.0545    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396    3.9736    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    3.2831   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    4.2208    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    3.4877    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -2.4972   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -1.5703   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -0.4623   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -3.2324    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365   -2.6577   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449   -2.0890   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -0.9022    1.4742 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28  2  1  0
 23  5  1  0
 22 10  1  0
 21 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  3 33  1  0
  3 34  1  0
  9 35  1  0
  9 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  6
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1208                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       9.748  -2.164   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0       7.081   2.456   0.000  0.00  0.00           F+0
HETATM    3  O   UNK     0      12.441   4.050   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.522   1.729   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.179   4.033   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      12.459  -0.677   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       7.081  -0.624   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       4.414  -2.164   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       9.748   3.996   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      12.441  -2.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.196  -3.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.656  -3.542   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082   0.146   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.747  -2.934   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414  -0.624   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081  -2.164   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.747   0.146   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.415   0.146   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.854   0.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.082   1.686   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.748  -0.624   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.748   2.456   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.854   1.718   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.415   1.686   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.459   2.510   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.747  -4.474   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.080   0.146   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.185   2.493   0.000  0.00  0.00           C+0
CONECT    1   21                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   28                                                            
CONECT    5   28                                                            
CONECT    6   10   13   19                                                  
CONECT    7   16   17   18                                                  
CONECT    8   14   15                                                       
CONECT    9   22                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10   12                                                       
CONECT   12   10   11                                                       
CONECT   13    6   20   21                                                  
CONECT   14    8   16   26                                                  
CONECT   15    8   17   27                                                  
CONECT   16    7   14                                                       
CONECT   17    7   15                                                       
CONECT   18    7   21   24                                                  
CONECT   19    6   23                                                       
CONECT   20   13   22   25                                                  
CONECT   21    1   13   18                                                  
CONECT   22    9   20   24                                                  
CONECT   23   19   25   28                                                  
CONECT   24    2   18   22                                                  
CONECT   25    3   20   23                                                  
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28    4    5   23                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0015339
HETATM    1  C1  UNL     1      -4.231   1.962   1.439  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.779   0.875   0.493  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.290   0.726   0.484  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.861  -0.480  -0.165  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.423  -0.684  -0.326  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.086  -1.789  -0.945  1.00  0.00           C  
HETATM    7  F1  UNL     1      -0.719  -2.746  -1.448  1.00  0.00           F  
HETATM    8  C6  UNL     1       1.456  -1.952  -1.074  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.982  -3.092  -1.713  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.340  -1.016  -0.588  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.696  -1.200  -0.726  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.104  -2.250  -1.312  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.542  -0.247  -0.227  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.970  -0.419  -0.361  1.00  0.00           C  
HETATM   15  O2  UNL     1       6.744   0.451   0.094  1.00  0.00           O  
HETATM   16  O3  UNL     1       6.483  -1.527  -0.982  1.00  0.00           O  
HETATM   17  C11 UNL     1       3.999   0.876   0.402  1.00  0.00           C  
HETATM   18  N3  UNL     1       2.680   1.056   0.537  1.00  0.00           N  
HETATM   19  C12 UNL     1       2.113   2.222   1.186  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.757   3.377   0.337  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.969   3.513   1.186  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.858   0.106   0.040  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.475   0.241   0.154  1.00  0.00           C  
HETATM   24  F2  UNL     1       0.064   1.361   0.789  1.00  0.00           F  
HETATM   25  C17 UNL     1      -2.747  -1.489  -0.651  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.186  -1.151  -0.484  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.086  -2.360  -0.521  1.00  0.00           C  
HETATM   28  N4  UNL     1      -4.388  -0.390   0.762  1.00  0.00           N  
HETATM   29  H1  UNL     1      -5.316   2.073   1.346  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.760   2.909   1.075  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.866   1.814   2.467  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.088   1.188  -0.527  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.905   0.685   1.528  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.919   1.641  -0.069  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.341  -3.045  -2.687  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.023  -4.004  -1.221  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.326  -2.455  -0.602  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.694   1.609   0.787  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.698   2.054   2.201  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.840   3.974   0.588  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.918   3.283  -0.735  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.850   4.221   2.030  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.975   3.488   0.775  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.517  -2.497  -0.196  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.572  -1.570  -1.759  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.488  -0.462  -1.299  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.664  -3.232   0.022  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.337  -2.658  -1.560  1.00  0.00           H  
HETATM   49  H21 UNL     1      -6.045  -2.089  -0.019  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.796  -0.902   1.474  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   28   32
CONECT    3    4   33   34
CONECT    4    5   25
CONECT    5    6    6   23
CONECT    6    7    8
CONECT    8    9   10   10
CONECT    9   35   36
CONECT   10   11   22
CONECT   11   12   12   13
CONECT   13   14   17   17
CONECT   14   15   15   16
CONECT   16   37
CONECT   17   18   38
CONECT   18   19   22
CONECT   19   20   21   39
CONECT   20   21   40   41
CONECT   21   42   43
CONECT   22   23   23
CONECT   23   24
CONECT   25   26   44   45
CONECT   26   27   28   46
CONECT   27   47   48   49
CONECT   28   50
END

HMDB0015339
     RDKit          3D
Sparfloxacin
 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.2310    1.9622    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.8754    0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2899    0.7256    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -0.4802   -0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -0.6841   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -1.7886   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -2.7462   -1.4479 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -1.9519   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -3.0917   -1.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -1.0161   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -1.1995   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -2.2496   -1.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -0.2467   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   -0.4186   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444    0.4508    0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -1.5267   -0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.8758    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    1.0565    0.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    2.2218    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    3.3773    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    3.5129    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.1061    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    0.2405    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    1.3613    0.7894 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -1.4887   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859   -1.1505   -0.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0856   -2.3604   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882   -0.3902    0.7620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3157    2.0731    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    2.9091    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    1.8143    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    1.1878   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    0.6850    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    1.6410   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -3.0453   -2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -4.0040   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258   -2.4546   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    1.6087    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    2.0545    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396    3.9736    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    3.2831   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    4.2208    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    3.4877    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -2.4972   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -1.5703   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -0.4623   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -3.2324    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365   -2.6577   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449   -2.0890   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -0.9022    1.4742 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28  2  1  0
 23  5  1  0
 22 10  1  0
 21 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  3 33  1  0
  3 34  1  0
  9 35  1  0
  9 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  6
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid	ChEBI
SPFX	Kegg
Zagam	Kegg
cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylate	Generator
5-Amino-1-cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)- 6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid	HMDB

Chemical Formula

C₁₉H₂₂F₂N₄O₃

Average Molecular Weight

392.3998

Monoisotopic Molecular Weight

392.165997

IUPAC Name

5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

sparfloxacin

CAS Registry Number

110871-86-8

SMILES

C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O

InChI Identifier

InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+

InChI Key

DZZWHBIBMUVIIW-DTORHVGOSA-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
Benzenoid
Aryl fluoride
Pyridine
Aryl halide
1,4-diazinane
Piperazine
Vinylogous amide
Heteroaromatic compound
Tertiary amine
Amino acid
Amino acid or derivatives
Azacycle
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Amine
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

N-arylpiperazine (CHEBI:9212 )
quinolone antibiotic (CHEBI:9212 )
fluoroquinolone antibiotic (CHEBI:9212 )
quinolone (CHEBI:9212 )
quinolinemonocarboxylic acid (CHEBI:9212 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0015339)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.11 g/L	Not Available
LogP	2.5	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	-0.043	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5.75	ChemAxon
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.69 m³·mol⁻¹	ChemAxon
Polarizability	38.98 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]+	190.956	30932474
DeepCCS	[M-H]-	188.561	30932474
DeepCCS	[M-2H]-	221.59	30932474
DeepCCS	[M+Na]+	196.869	30932474
AllCCS	[M+H]+	190.1	32859911
AllCCS	[M+H-H2O]+	187.6	32859911
AllCCS	[M+NH4]+	192.5	32859911
AllCCS	[M+Na]+	193.2	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	189.7	32859911
AllCCS	[M+HCOO]-	189.9	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.	2.92 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6895 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.37 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	220.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	538.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	177.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	92.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	285.4 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	309.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	548.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	640.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	50.0 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	561.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	165.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	237.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	528.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	583.8 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	96.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sparfloxacin	C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O	4195.0	Standard polar	33892256
Sparfloxacin	C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O	2987.1	Standard non polar	33892256
Sparfloxacin	C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O	3800.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sparfloxacin,1TMS,isomer #1	C[C@H]1CN(C2=C(F)C(N)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3461.0	Semi standard non polar	33892256
Sparfloxacin,1TMS,isomer #2	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3569.3	Semi standard non polar	33892256
Sparfloxacin,1TMS,isomer #3	C[C@H]1CN(C2=C(F)C(N)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3421.0	Semi standard non polar	33892256
Sparfloxacin,2TMS,isomer #1	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3463.6	Semi standard non polar	33892256
Sparfloxacin,2TMS,isomer #1	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	2967.7	Standard non polar	33892256
Sparfloxacin,2TMS,isomer #1	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3833.3	Standard polar	33892256
Sparfloxacin,2TMS,isomer #2	C[C@H]1CN(C2=C(F)C(N)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3343.2	Semi standard non polar	33892256
Sparfloxacin,2TMS,isomer #2	C[C@H]1CN(C2=C(F)C(N)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3077.3	Standard non polar	33892256
Sparfloxacin,2TMS,isomer #2	C[C@H]1CN(C2=C(F)C(N)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	4137.4	Standard polar	33892256
Sparfloxacin,2TMS,isomer #3	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3424.7	Semi standard non polar	33892256
Sparfloxacin,2TMS,isomer #3	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3114.5	Standard non polar	33892256
Sparfloxacin,2TMS,isomer #3	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3829.6	Standard polar	33892256
Sparfloxacin,2TMS,isomer #4	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3461.0	Semi standard non polar	33892256
Sparfloxacin,2TMS,isomer #4	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3045.4	Standard non polar	33892256
Sparfloxacin,2TMS,isomer #4	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3874.6	Standard polar	33892256
Sparfloxacin,3TMS,isomer #1	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3325.1	Semi standard non polar	33892256
Sparfloxacin,3TMS,isomer #1	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3215.7	Standard non polar	33892256
Sparfloxacin,3TMS,isomer #1	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3561.4	Standard polar	33892256
Sparfloxacin,3TMS,isomer #2	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3382.4	Semi standard non polar	33892256
Sparfloxacin,3TMS,isomer #2	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3132.8	Standard non polar	33892256
Sparfloxacin,3TMS,isomer #2	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3657.6	Standard polar	33892256
Sparfloxacin,3TMS,isomer #3	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3369.1	Semi standard non polar	33892256
Sparfloxacin,3TMS,isomer #3	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3295.6	Standard non polar	33892256
Sparfloxacin,3TMS,isomer #3	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3605.1	Standard polar	33892256
Sparfloxacin,4TMS,isomer #1	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3347.7	Semi standard non polar	33892256
Sparfloxacin,4TMS,isomer #1	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3374.8	Standard non polar	33892256
Sparfloxacin,4TMS,isomer #1	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C)[Si](C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C	3425.6	Standard polar	33892256
Sparfloxacin,1TBDMS,isomer #1	C[C@H]1CN(C2=C(F)C(N)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3657.7	Semi standard non polar	33892256
Sparfloxacin,1TBDMS,isomer #2	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3781.2	Semi standard non polar	33892256
Sparfloxacin,1TBDMS,isomer #3	C[C@H]1CN(C2=C(F)C(N)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	3679.2	Semi standard non polar	33892256
Sparfloxacin,2TBDMS,isomer #1	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3841.6	Semi standard non polar	33892256
Sparfloxacin,2TBDMS,isomer #1	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3402.1	Standard non polar	33892256
Sparfloxacin,2TBDMS,isomer #1	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3960.1	Standard polar	33892256
Sparfloxacin,2TBDMS,isomer #2	C[C@H]1CN(C2=C(F)C(N)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	3784.7	Semi standard non polar	33892256
Sparfloxacin,2TBDMS,isomer #2	C[C@H]1CN(C2=C(F)C(N)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	3467.8	Standard non polar	33892256
Sparfloxacin,2TBDMS,isomer #2	C[C@H]1CN(C2=C(F)C(N)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	4181.9	Standard polar	33892256
Sparfloxacin,2TBDMS,isomer #3	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3864.4	Semi standard non polar	33892256
Sparfloxacin,2TBDMS,isomer #3	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3563.3	Standard non polar	33892256
Sparfloxacin,2TBDMS,isomer #3	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3913.8	Standard polar	33892256
Sparfloxacin,2TBDMS,isomer #4	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	3921.7	Semi standard non polar	33892256
Sparfloxacin,2TBDMS,isomer #4	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	3462.1	Standard non polar	33892256
Sparfloxacin,2TBDMS,isomer #4	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	3951.5	Standard polar	33892256
Sparfloxacin,3TBDMS,isomer #1	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3879.0	Semi standard non polar	33892256
Sparfloxacin,3TBDMS,isomer #1	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3820.4	Standard non polar	33892256
Sparfloxacin,3TBDMS,isomer #1	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1	3768.6	Standard polar	33892256
Sparfloxacin,3TBDMS,isomer #2	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	3961.0	Semi standard non polar	33892256
Sparfloxacin,3TBDMS,isomer #2	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	3762.5	Standard non polar	33892256
Sparfloxacin,3TBDMS,isomer #2	C[C@H]1CN(C2=C(F)C(N[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	3853.3	Standard polar	33892256
Sparfloxacin,3TBDMS,isomer #3	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	4047.8	Semi standard non polar	33892256
Sparfloxacin,3TBDMS,isomer #3	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	3889.1	Standard non polar	33892256
Sparfloxacin,3TBDMS,isomer #3	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	3772.3	Standard polar	33892256
Sparfloxacin,4TBDMS,isomer #1	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	4079.9	Semi standard non polar	33892256
Sparfloxacin,4TBDMS,isomer #1	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	4108.1	Standard non polar	33892256
Sparfloxacin,4TBDMS,isomer #1	C[C@H]1CN(C2=C(F)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2F)C[C@@H](C)N1[Si](C)(C)C(C)(C)C	3703.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-1019000000-5b550920c5bbc4b2c955	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfloxacin GC-MS (1 TMS) - 70eV, Positive	splash10-0002-1003900000-b02ecf08f1f9d753e51c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparfloxacin 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 - Sparfloxacin DI-ESI-qTof , Negative-QTOF	splash10-052b-0009000000-d679c676e007f977b21f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sparfloxacin LC-ESI-qTof , Positive-QTOF	splash10-000j-0922000000-9b26b987caa87b8a13af	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sparfloxacin , positive-QTOF	splash10-0006-1269000000-99d4bb9a3315f1f23139	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sparfloxacin , positive-QTOF	splash10-000j-0922000000-9b26b987caa87b8a13af	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sparfloxacin 10V, Positive-QTOF	splash10-002f-0009000000-cb9b21c65927ebb5d2fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sparfloxacin 20V, Positive-QTOF	splash10-0006-5009000000-8bc0dbc8c167be4d9e89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sparfloxacin 40V, Positive-QTOF	splash10-0006-9053000000-1f8fe8577ffbcaa296e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sparfloxacin 10V, Negative-QTOF	splash10-0005-0009000000-556e774c1186ed5914bd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sparfloxacin 20V, Negative-QTOF	splash10-0032-0009000000-3464b524d8fe5818d653	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sparfloxacin 40V, Negative-QTOF	splash10-0a4i-8049000000-c6ff684a5d90eb56916a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sparfloxacin 10V, Positive-QTOF	splash10-0006-0009000000-74d4005d84956dd50275	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sparfloxacin 20V, Positive-QTOF	splash10-004i-0009000000-9fa0d7fb5222b16d5f08	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sparfloxacin 40V, Positive-QTOF	splash10-0006-1069000000-ef032ddc6b4cfeb5a5c7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sparfloxacin 10V, Negative-QTOF	splash10-0006-0009000000-09bb26c2b66f78b9179b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sparfloxacin 20V, Negative-QTOF	splash10-0006-0009000000-5bf5ba0c21f5b794211d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sparfloxacin 40V, Negative-QTOF	splash10-0006-0079000000-e76ec9c04e79503d3c7e	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

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	Taking drug identified by DrugBank entry DB01208	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01208	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01208

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

54517

KEGG Compound ID

C07662

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sparfloxacin

METLIN ID

Not Available

PubChem Compound

60464

PDB ID

Not Available

ChEBI ID

9212

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

Enzymes

Enzyme Details

1. DNA topoisomerase 2-alpha

General function:: Involved in sequence-specific DNA binding transcription factor activity
Specific function:: Control of topological states of DNA by transient breakage and subsequent rejoining of DNA strands. Topoisomerase II makes double-strand breaks
Gene Name:: TOP2A
Uniprot ID:: P11388
Molecular weight:: 174383.9

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Transporters

Enzyme Details

1. Solute carrier family 22 member 5

General function:: Involved in ion transmembrane transporter activity
Specific function:: Sodium-ion dependent, high affinity carnitine transporter. Involved in the active cellular uptake of carnitine. Transports one sodium ion with one molecule of carnitine. Also transports organic cations such as tetraethylammonium (TEA) without the involvement of sodium. Also relative uptake activity ratio of carnitine to TEA is 11.3
Gene Name:: SLC22A5
Uniprot ID:: O76082
Molecular weight:: 62751.1

References

Ohashi R, Tamai I, Yabuuchi H, Nezu JI, Oku A, Sai Y, Shimane M, Tsuji A: Na(+)-dependent carnitine transport by organic cation transporter (OCTN2): its pharmacological and toxicological relevance. J Pharmacol Exp Ther. 1999 Nov;291(2):778-84. [PubMed:10525100 ]

Enzyme Details

2. Canalicular multispecific organic anion transporter 1

General function:: Involved in ATP binding
Specific function:: Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter
Gene Name:: ABCC2
Uniprot ID:: Q92887
Molecular weight:: 174205.6

References

Sasabe H, Tsuji A, Sugiyama Y: Carrier-mediated mechanism for the biliary excretion of the quinolone antibiotic grepafloxacin and its glucuronide in rats. J Pharmacol Exp Ther. 1998 Mar;284(3):1033-9. [PubMed:9495864 ]

Enzyme Details

3. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Naruhashi K, Tamai I, Inoue N, Muraoka H, Sai Y, Suzuki N, Tsuji A: Active intestinal secretion of new quinolone antimicrobials and the partial contribution of P-glycoprotein. J Pharm Pharmacol. 2001 May;53(5):699-709. [PubMed:11370709 ]
Cormet-Boyaka E, Huneau JF, Mordrelle A, Boyaka PN, Carbon C, Rubinstein E, Tome D: Secretion of sparfloxacin from the human intestinal Caco-2 cell line is altered by P-glycoprotein inhibitors. Antimicrob Agents Chemother. 1998 Oct;42(10):2607-11. [PubMed:9756763 ]

Showing metabocard for Sparfloxacin (HMDB0015339)

MOL for HMDB0015339 (Sparfloxacin)

3D MOL for HMDB0015339 (Sparfloxacin)

3D SDF for HMDB0015339 (Sparfloxacin)

3D-SDF for HMDB0015339 (Sparfloxacin)

PDB for HMDB0015339 (Sparfloxacin)

3D PDB for HMDB0015339 (Sparfloxacin)

SMILES for HMDB0015339 (Sparfloxacin)

INCHI for HMDB0015339 (Sparfloxacin)

Structure for HMDB0015339 (Sparfloxacin)

3D Structure for HMDB0015339 (Sparfloxacin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

Transporters

References

References

References