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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:53 UTC

HMDB ID

HMDB0015178

Secondary Accession Numbers

HMDB15178

Metabolite Identification

Common Name

Gatifloxacin

Description

Gatifloxacin is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial enzymes DNA gyrase and topoisomerase IV. Bristol-Myers Squibb introduced Gatifloxacin in 1999 under the proprietary name Tequin for the treatment of respiratory tract infections, having licensed the medication from Kyorin Pharmaceutical Company of Japan. Allergan produces an eye-drop formulation called Zymar. Gatifloxacin is available as tablets and in various aqueous solutions for intravenous therapy. [Wikipedia ]

Structure

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

1044
  Mrv0541 02231215122D          

 27 30  0  0  1  0            999 V2000
    3.7935    1.1846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    2.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745   -0.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692   -2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349    1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  2  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 24  1  0  0  0  0
M  END

HMDB0243730
     RDKit          3D
(S)-Gatifloxacin
 49 52  0  0  0  0  0  0  0  0999 V2000
    0.2529    0.0062   -2.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    0.6170   -1.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.0921   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.5366    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.3010   -0.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -1.1856   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -1.6073   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -0.6192    0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    0.7324   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    1.6460    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    0.9284    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -1.2542    1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -1.6980    2.0873 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -1.5016    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -1.0548    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -1.3027    2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998   -1.9650    3.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -0.8192    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -1.0696    2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -1.7143    3.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603   -0.5917    1.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -0.1050    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    0.1384   -0.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    0.9150   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    2.0726   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    2.3176   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -0.3274    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    0.6469   -3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -0.9519   -2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.1860   -3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -0.6936   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -2.1056   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -2.5683   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -1.7048   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756   -0.7226    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494    0.9992   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779    2.5438    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069    1.9481    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023    1.1237    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    1.8116   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028    1.0418    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -2.0619    3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112   -1.1900    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966    0.2611    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    0.2688   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    2.1255   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    2.3204   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.6387   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    2.8266   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 23 27  1  0
 27  3  1  0
 11  5  1  0
 27 15  2  0
 26 24  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END

1044
  Mrv0541 02231215122D          

 27 30  0  0  1  0            999 V2000
    3.7935    1.1846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    2.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745   -0.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692   -2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349    1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  2  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015178

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)

> <INCHI_KEY>
XUBOMFCQGDBHNK-UHFFFAOYSA-N

> <FORMULA>
C19H22FN3O4

> <MOLECULAR_WEIGHT>
375.3941

> <EXACT_MASS>
375.159434412

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.29354073254589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.5803196184255874

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.68533412718849

> <JCHEM_PKA_STRONGEST_BASIC>
8.728713815033682

> <JCHEM_POLAR_SURFACE_AREA>
82.11

> <JCHEM_REFRACTIVITY>
98.82140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gatifloxacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243730
     RDKit          3D
(S)-Gatifloxacin
 49 52  0  0  0  0  0  0  0  0999 V2000
    0.2529    0.0062   -2.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    0.6170   -1.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.0921   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.5366    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.3010   -0.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -1.1856   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -1.6073   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -0.6192    0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    0.7324   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    1.6460    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    0.9284    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -1.2542    1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -1.6980    2.0873 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -1.5016    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -1.0548    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -1.3027    2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998   -1.9650    3.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -0.8192    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -1.0696    2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -1.7143    3.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603   -0.5917    1.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -0.1050    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    0.1384   -0.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    0.9150   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    2.0726   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    2.3176   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -0.3274    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    0.6469   -3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -0.9519   -2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.1860   -3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -0.6936   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -2.1056   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -2.5683   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -1.7048   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756   -0.7226    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494    0.9992   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779    2.5438    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069    1.9481    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023    1.1237    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    1.8116   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028    1.0418    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -2.0619    3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112   -1.1900    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966    0.2611    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    0.2688   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    2.1255   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    2.3204   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.6387   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    2.8266   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 23 27  1  0
 27  3  1  0
 11  5  1  0
 27 15  2  0
 26 24  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1044                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       7.081   2.211   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0       9.748  -2.409   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      12.441   3.805   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.522   1.484   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.179   3.788   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      12.459  -0.922   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       7.081  -0.869   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       4.414  -2.409   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      12.441  -2.462   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.196  -3.805   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.656  -3.787   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.082  -0.099   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.854  -0.131   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.748  -0.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.082   1.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.415  -0.099   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.748  -0.099   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -0.869   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081  -2.409   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.748  -3.179   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.854   1.473   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.459   2.265   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.748   2.211   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.415   1.441   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080  -0.099   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.185   2.248   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.415  -3.179   0.000  0.00  0.00           C+0
CONECT    1   24                                                            
CONECT    2   14   27                                                       
CONECT    3   22                                                            
CONECT    4   26                                                            
CONECT    5   26                                                            
CONECT    6    9   12   13                                                  
CONECT    7   16   17   19                                                  
CONECT    8   18   20                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11    9   10                                                       
CONECT   12    6   14   15                                                  
CONECT   13    6   21                                                       
CONECT   14    2   12   16                                                  
CONECT   15   12   22   23                                                  
CONECT   16    7   14   24                                                  
CONECT   17    7   18                                                       
CONECT   18    8   17   25                                                  
CONECT   19    7   20                                                       
CONECT   20    8   19                                                       
CONECT   21   13   22   26                                                  
CONECT   22    3   15   21                                                  
CONECT   23   15   24                                                       
CONECT   24    1   16   23                                                  
CONECT   25   18                                                            
CONECT   26    4    5   21                                                  
CONECT   27    2                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0243730
HETATM    1  C1  UNL     1       0.253   0.006  -2.636  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.252   0.617  -1.356  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.348  -0.092  -0.167  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.857  -0.537   0.366  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.121  -0.301  -0.221  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.742  -1.186  -1.157  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.127  -1.607  -0.678  1.00  0.00           C  
HETATM    8  N2  UNL     1      -4.651  -0.619   0.256  1.00  0.00           N  
HETATM    9  C6  UNL     1      -4.318   0.732  -0.079  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.095   1.646   0.832  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.823   0.928   0.180  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.807  -1.254   1.553  1.00  0.00           C  
HETATM   13  F1  UNL     1      -1.993  -1.698   2.087  1.00  0.00           F  
HETATM   14  C10 UNL     1       0.393  -1.502   2.155  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.586  -1.055   1.619  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.781  -1.303   2.238  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.800  -1.965   3.325  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.928  -0.819   1.652  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.204  -1.070   2.289  1.00  0.00           C  
HETATM   20  O3  UNL     1       5.253  -1.714   3.351  1.00  0.00           O  
HETATM   21  O4  UNL     1       6.360  -0.592   1.715  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.841  -0.105   0.470  1.00  0.00           C  
HETATM   23  N3  UNL     1       2.675   0.138  -0.137  1.00  0.00           N  
HETATM   24  C16 UNL     1       2.745   0.915  -1.342  1.00  0.00           C  
HETATM   25  C17 UNL     1       3.800   2.073  -1.205  1.00  0.00           C  
HETATM   26  C18 UNL     1       2.391   2.318  -1.488  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.548  -0.327   0.419  1.00  0.00           C  
HETATM   28  H1  UNL     1       0.758   0.647  -3.403  1.00  0.00           H  
HETATM   29  H2  UNL     1       0.782  -0.952  -2.588  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.763  -0.186  -3.018  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.894  -0.694  -2.144  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.149  -2.106  -1.301  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.080  -2.568  -0.122  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.803  -1.705  -1.538  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.676  -0.723   0.331  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.549   0.999  -1.130  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.478   2.544   0.308  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.507   1.948   1.723  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.002   1.124   1.249  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.426   1.812  -0.343  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.703   1.042   1.280  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.424  -2.062   3.079  1.00  0.00           H  
HETATM   43  H16 UNL     1       7.011  -1.190   1.219  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.797   0.261   0.043  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.018   0.269  -2.236  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.585   2.125  -1.952  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.143   2.320  -0.185  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.157   2.639  -2.546  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.729   2.827  -0.769  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   12
CONECT    5    6   11
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35
CONECT    9   10   11   36
CONECT   10   37   38   39
CONECT   11   40   41
CONECT   12   13   14   14
CONECT   14   15   42
CONECT   15   16   27   27
CONECT   16   17   17   18
CONECT   18   19   22   22
CONECT   19   20   20   21
CONECT   21   43
CONECT   22   23   44
CONECT   23   24   27
CONECT   24   25   26   45
CONECT   25   26   46   47
CONECT   26   48   49
END

HMDB0243730
     RDKit          3D
(S)-Gatifloxacin
 49 52  0  0  0  0  0  0  0  0999 V2000
    0.2529    0.0062   -2.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    0.6170   -1.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.0921   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.5366    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.3010   -0.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -1.1856   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -1.6073   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -0.6192    0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    0.7324   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    1.6460    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    0.9284    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -1.2542    1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -1.6980    2.0873 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -1.5016    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -1.0548    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -1.3027    2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998   -1.9650    3.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -0.8192    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -1.0696    2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -1.7143    3.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603   -0.5917    1.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -0.1050    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    0.1384   -0.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    0.9150   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    2.0726   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    2.3176   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -0.3274    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    0.6469   -3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -0.9519   -2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.1860   -3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -0.6936   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -2.1056   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -2.5683   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -1.7048   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756   -0.7226    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494    0.9992   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779    2.5438    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069    1.9481    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023    1.1237    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    1.8116   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028    1.0418    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -2.0619    3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112   -1.1900    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966    0.2611    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    0.2688   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    2.1255   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    2.3204   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.6387   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    2.8266   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 23 27  1  0
 27  3  1  0
 11  5  1  0
 27 15  2  0
 26 24  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid	ChEBI
1-Cyclopropyl-6-fluoro- 8-methoxy-7-(3-methylpiperazin-1-yl)- 4-oxo-quinoline-3-carboxylic acid	ChEBI
AM 1155	ChEBI
Gatifloxacine	ChEBI
Gatifloxacino	ChEBI
Gatifloxacinum	ChEBI
Gatifloxacin anhydrous	Kegg
Zymer	Kegg
1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylate	Generator
1-Cyclopropyl-6-fluoro- 8-methoxy-7-(3-methylpiperazin-1-yl)- 4-oxo-quinoline-3-carboxylate	Generator
Tequin	MeSH
Zymar	MeSH

Chemical Formula

C₁₉H₂₂FN₃O₄

Average Molecular Weight

375.3941

Monoisotopic Molecular Weight

375.159434412

IUPAC Name

1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

gatifloxacin

CAS Registry Number

112811-59-3

SMILES

COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1

InChI Identifier

InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)

InChI Key

XUBOMFCQGDBHNK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organofluorine compound (CHEBI:5280 )
N-arylpiperazine (CHEBI:5280 )
quinolone antibiotic (CHEBI:5280 )
quinolone (CHEBI:5280 )
quinolinemonocarboxylic acid (CHEBI:5280 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	182 - 185 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.63 g/L	Not Available
LogP	2.6	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	189.47	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001031

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.63 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	-0.58	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	5.69	ChemAxon
pKa (Strongest Basic)	8.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.11 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.82 m³·mol⁻¹	ChemAxon
Polarizability	38.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.491	30932474
DeepCCS	[M-H]-	180.134	30932474
DeepCCS	[M-2H]-	213.899	30932474
DeepCCS	[M+Na]+	189.127	30932474
AllCCS	[M+H]+	187.2	32859911
AllCCS	[M+H-H2O]+	184.4	32859911
AllCCS	[M+NH4]+	189.7	32859911
AllCCS	[M+Na]+	190.4	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	188.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gatifloxacin	COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1	3647.1	Standard polar	33892256
Gatifloxacin	COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1	2875.2	Standard non polar	33892256
Gatifloxacin	COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1	3523.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gatifloxacin,1TMS,isomer #1	COC1=C(N2CCNC(C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C)C2=O	3325.2	Semi standard non polar	33892256
Gatifloxacin,1TMS,isomer #2	COC1=C(N2CCN([Si](C)(C)C)C(C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O)C2=O	3347.1	Semi standard non polar	33892256
Gatifloxacin,2TMS,isomer #1	COC1=C(N2CCN([Si](C)(C)C)C(C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C)C2=O	3282.9	Semi standard non polar	33892256
Gatifloxacin,2TMS,isomer #1	COC1=C(N2CCN([Si](C)(C)C)C(C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C)C2=O	3119.6	Standard non polar	33892256
Gatifloxacin,2TMS,isomer #1	COC1=C(N2CCN([Si](C)(C)C)C(C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C)C2=O	3760.2	Standard polar	33892256
Gatifloxacin,1TBDMS,isomer #1	COC1=C(N2CCNC(C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	3478.8	Semi standard non polar	33892256
Gatifloxacin,1TBDMS,isomer #2	COC1=C(N2CCN([Si](C)(C)C(C)(C)C)C(C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O)C2=O	3571.5	Semi standard non polar	33892256
Gatifloxacin,2TBDMS,isomer #1	COC1=C(N2CCN([Si](C)(C)C(C)(C)C)C(C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	3643.7	Semi standard non polar	33892256
Gatifloxacin,2TBDMS,isomer #1	COC1=C(N2CCN([Si](C)(C)C(C)(C)C)C(C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	3513.3	Standard non polar	33892256
Gatifloxacin,2TBDMS,isomer #1	COC1=C(N2CCN([Si](C)(C)C(C)(C)C)C(C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	3921.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gatifloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1009000000-78a39452af06b1f66c1d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gatifloxacin GC-MS (1 TMS) - 70eV, Positive	splash10-001i-2003900000-7300cb8bf451e3a14f81	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gatifloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gatifloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gatifloxacin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gatifloxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gatifloxacin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gatifloxacin DI-ESI-qTof , Negative-QTOF	splash10-0159-0019000000-9d9810e16459120201fc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gatifloxacin LC-ESI-qTof , Positive-QTOF	splash10-00kr-0942000000-432aa78e495cb764bf6a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gatifloxacin LC-ESI-qTof , Positive-QTOF	splash10-000i-0922000000-8e80b2969083df9af733	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gatifloxacin , positive-QTOF	splash10-004i-0169000000-7839341ea49cae9ec8cd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gatifloxacin , positive-QTOF	splash10-000i-0922000000-8e80b2969083df9af733	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gatifloxacin , positive-QTOF	splash10-004i-0279000000-0ee0061b508877e5251c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gatifloxacin , positive-QTOF	splash10-00kr-0942000000-432aa78e495cb764bf6a	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gatifloxacin 10V, Positive-QTOF	splash10-004i-0009000000-febde21288cfd8b65bba	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gatifloxacin 20V, Positive-QTOF	splash10-000x-5009000000-2bb94673281db9c71250	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gatifloxacin 40V, Positive-QTOF	splash10-0006-9012000000-ebdcd48decdc15ee504a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gatifloxacin 10V, Negative-QTOF	splash10-0089-0009000000-97fc4892888449eada82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gatifloxacin 20V, Negative-QTOF	splash10-0gwb-0039000000-0c4c3d30828e5db88fd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gatifloxacin 40V, Negative-QTOF	splash10-0a59-9053000000-4d294aabf5e9cb6ea3b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gatifloxacin 10V, Positive-QTOF	splash10-056r-0009000000-cba07e04dae1eba32c79	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gatifloxacin 20V, Positive-QTOF	splash10-0a4i-0009000000-3085d1f976b6e0a52538	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gatifloxacin 40V, Positive-QTOF	splash10-05tf-3159000000-79cc5ce3bdd0230c2838	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gatifloxacin 10V, Negative-QTOF	splash10-00e9-0009000000-8f66bae3e284a8e7f018	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gatifloxacin 20V, Negative-QTOF	splash10-03di-0029000000-750db431dd4870d399aa	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gatifloxacin 40V, Negative-QTOF	splash10-00ri-0197000000-0b9db2d8ea5a518c1b83	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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 DB01044	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01044	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5186

KEGG Compound ID

C07661

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gatifloxacin

METLIN ID

Not Available

PubChem Compound

5379

PDB ID

Not Available

ChEBI ID

5280

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

Park-Wyllie LY, Juurlink DN, Kopp A, Shah BR, Stukel TA, Stumpo C, Dresser L, Low DE, Mamdani MM: Outpatient gatifloxacin therapy and dysglycemia in older adults. N Engl J Med. 2006 Mar 30;354(13):1352-61. Epub 2006 Mar 1. [PubMed:16510739 ]
Gurwitz JH: Serious adverse drug effects--seeing the trees through the forest. N Engl J Med. 2006 Mar 30;354(13):1413-5. Epub 2006 Mar 1. [PubMed:16510740 ]

Showing metabocard for Gatifloxacin (HMDB0015178)

MOL for HMDB0015178 (Gatifloxacin)

3D MOL for HMDB0015178 (Gatifloxacin)

3D SDF for HMDB0015178 (Gatifloxacin)

3D-SDF for HMDB0015178 (Gatifloxacin)

PDB for HMDB0015178 (Gatifloxacin)

3D PDB for HMDB0015178 (Gatifloxacin)

SMILES for HMDB0015178 (Gatifloxacin)

INCHI for HMDB0015178 (Gatifloxacin)

Structure for HMDB0015178 (Gatifloxacin)

3D Structure for HMDB0015178 (Gatifloxacin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra