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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:57:05 UTC

Update Date

2021-09-26 23:16:55 UTC

HMDB ID

HMDB0259395

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ulifloxacin

Description

6-fluoro-1-methyl-4-oxo-7-(piperazin-1-yl)-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid, also known as NM 394, 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. 6-fluoro-1-methyl-4-oxo-7-(piperazin-1-yl)-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 6-fluoro-1-methyl-4-oxo-7-(piperazin-1-yl)-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ulifloxacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ulifloxacin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0259395
     RDKit          3D
Ulifloxacin
 40 43  0  0  0  0  0  0  0  0999 V2000
    2.5609   -2.7042    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -2.1972   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029   -1.8214   -0.2698 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -0.3161   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    1.0729   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    1.6290   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    0.9589   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125    2.9961   -0.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.8722   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    3.1260   -0.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    1.3354   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    2.1203   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    1.5740   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    2.3455   -0.4301 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    0.2161   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.3100   -0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -0.1431   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081    0.0534   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406    0.4584    0.7205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -0.5318    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -1.0038    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -0.5555   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -0.0243   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -0.8303   -0.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -3.6113    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -2.8392    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -1.8986    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -2.8888   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.6728   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    3.1705   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -1.0211   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038    0.7509   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427   -0.8468   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    0.8559   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    1.4126    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -1.3984    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -0.0997    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -0.8738    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -2.0921    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -1.6136   -0.0341 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24  2  1  0
 24  4  1  0
 23 11  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  8 29  1  0
 12 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
M  END


  Mrv1572004221606532D          

 24 27  0  0  0  0            999 V2000
    1.5704    1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    3.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637    2.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035    1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7062    0.3002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    3.1515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    1.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    0.5248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -1.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -2.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -1.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    0.3002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  5  1  0  0  0  0
 19 12  1  0  0  0  0
 20  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  2  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24  8  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259395

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1SC2=C(C(O)=O)C(=O)C3=CC(F)=C(C=C3N12)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16FN3O3S/c1-8-20-11-7-12(19-4-2-18-3-5-19)10(17)6-9(11)14(21)13(16(22)23)15(20)24-8/h6-8,18H,2-5H2,1H3,(H,22,23)

> <INCHI_KEY>
SUXQDLLXIBLQHW-UHFFFAOYSA-N

> <FORMULA>
C16H16FN3O3S

> <MOLECULAR_WEIGHT>
349.38

> <EXACT_MASS>
349.089640724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.596417414604524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-fluoro-1-methyl-4-oxo-7-(piperazin-1-yl)-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.4167981454699022

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.899289059607614

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.944141022667924

> <JCHEM_PKA_STRONGEST_BASIC>
8.675354150581681

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
100.70849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ulifloxacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259395
     RDKit          3D
Ulifloxacin
 40 43  0  0  0  0  0  0  0  0999 V2000
    2.5609   -2.7042    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -2.1972   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029   -1.8214   -0.2698 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -0.3161   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    1.0729   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    1.6290   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    0.9589   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125    2.9961   -0.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.8722   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    3.1260   -0.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    1.3354   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    2.1203   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    1.5740   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    2.3455   -0.4301 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    0.2161   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.3100   -0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -0.1431   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081    0.0534   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406    0.4584    0.7205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -0.5318    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -1.0038    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -0.5555   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -0.0243   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -0.8303   -0.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -3.6113    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -2.8392    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -1.8986    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -2.8888   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.6728   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    3.1705   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -1.0211   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038    0.7509   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427   -0.8468   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    0.8559   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    1.4126    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -1.3984    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -0.0997    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -0.8738    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -2.0921    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -1.6136   -0.0341 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24  2  1  0
 24  4  1  0
 23 11  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  8 29  1  0
 12 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.931   3.350   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.478   5.988   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.692   4.500   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.619   4.709   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.833   3.222   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.256  -0.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.901   2.153   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.228   1.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.720  -0.508   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.115   0.665   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.042   0.875   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.438   2.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.324  -1.682   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.861  -1.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.647  -0.299   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.465  -2.960   0.000  0.00  0.00           C+0
HETATM   17  F   UNK     0      10.652   0.560   0.000  0.00  0.00           F+0
HETATM   18  N   UNK     0      11.015   5.883   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       9.297   3.326   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       4.506   0.980   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       6.538  -3.169   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.143  -4.343   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.929  -2.855   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       2.369   0.560   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    4   18                                                       
CONECT    3    5   18                                                       
CONECT    4    2   19                                                       
CONECT    5    3   19                                                       
CONECT    6    9   10                                                       
CONECT    7   11   12                                                       
CONECT    8    1   20   24                                                  
CONECT    9    6   11   14                                                  
CONECT   10    6   12   17                                                  
CONECT   11    7    9   20                                                  
CONECT   12    7   10   19                                                  
CONECT   13   14   15   16                                                  
CONECT   14    9   13   21                                                  
CONECT   15   13   20   24                                                  
CONECT   16   13   22   23                                                  
CONECT   17   10                                                            
CONECT   18    2    3                                                       
CONECT   19    4    5   12                                                  
CONECT   20    8   11   15                                                  
CONECT   21   14                                                            
CONECT   22   16                                                            
CONECT   23   16                                                            
CONECT   24    8   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0259395
HETATM    1  C1  UNL     1       2.561  -2.704   1.296  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.875  -2.197  -0.124  1.00  0.00           C  
HETATM    3  S1  UNL     1       4.603  -1.821  -0.270  1.00  0.00           S  
HETATM    4  C3  UNL     1       3.672  -0.316  -0.411  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.859   1.073  -0.601  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.202   1.629  -0.748  1.00  0.00           C  
HETATM    7  O1  UNL     1       6.257   0.959  -0.721  1.00  0.00           O  
HETATM    8  O2  UNL     1       5.313   2.996  -0.930  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.739   1.872  -0.640  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.857   3.126  -0.809  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.479   1.335  -0.500  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.337   2.120  -0.537  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.926   1.574  -0.396  1.00  0.00           C  
HETATM   14  F1  UNL     1      -2.045   2.346  -0.430  1.00  0.00           F  
HETATM   15  C10 UNL     1      -1.064   0.216  -0.213  1.00  0.00           C  
HETATM   16  N1  UNL     1      -2.374  -0.310  -0.073  1.00  0.00           N  
HETATM   17  C11 UNL     1      -3.314  -0.143  -1.164  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.708   0.053  -0.665  1.00  0.00           C  
HETATM   19  N2  UNL     1      -4.741   0.458   0.720  1.00  0.00           N  
HETATM   20  C13 UNL     1      -4.157  -0.532   1.598  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.810  -1.004   1.112  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.078  -0.555  -0.178  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.346  -0.024  -0.318  1.00  0.00           C  
HETATM   24  N3  UNL     1       2.459  -0.830  -0.277  1.00  0.00           N  
HETATM   25  H1  UNL     1       3.162  -3.611   1.429  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.482  -2.839   1.419  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.938  -1.899   1.980  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.469  -2.889  -0.905  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.196   3.673  -0.184  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.428   3.171  -0.677  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.302  -1.021  -1.846  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.004   0.751  -1.761  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.343  -0.847  -0.801  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.189   0.856  -1.258  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.407   1.413   0.887  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.848  -1.398   1.623  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.109  -0.100   2.616  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.081  -0.874   1.932  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.836  -2.092   0.859  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.055  -1.614  -0.034  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   24   28
CONECT    3    4
CONECT    4    5    5   24
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   29
CONECT    9   10   10   11
CONECT   11   12   12   23
CONECT   12   13   30
CONECT   13   14   15   15
CONECT   15   16   22
CONECT   16   17   21
CONECT   17   18   31   32
CONECT   18   19   33   34
CONECT   19   20   35
CONECT   20   21   36   37
CONECT   21   38   39
CONECT   22   23   23   40
CONECT   23   24
END

HMDB0259395
     RDKit          3D
Ulifloxacin
 40 43  0  0  0  0  0  0  0  0999 V2000
    2.5609   -2.7042    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -2.1972   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029   -1.8214   -0.2698 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -0.3161   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    1.0729   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    1.6290   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    0.9589   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125    2.9961   -0.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.8722   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    3.1260   -0.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    1.3354   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    2.1203   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    1.5740   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    2.3455   -0.4301 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    0.2161   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.3100   -0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -0.1431   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081    0.0534   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406    0.4584    0.7205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -0.5318    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -1.0038    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -0.5555   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -0.0243   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -0.8303   -0.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -3.6113    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -2.8392    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -1.8986    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -2.8888   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.6728   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    3.1705   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -1.0211   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038    0.7509   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427   -0.8468   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    0.8559   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    1.4126    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -1.3984    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -0.0997    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -0.8738    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -2.0921    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -1.6136   -0.0341 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24  2  1  0
 24  4  1  0
 23 11  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  8 29  1  0
 12 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
NM 394	Kegg
6-Fluoro-1-methyl-4-oxo-7-(piperazin-1-yl)-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate	Generator
6-fluoro-1-Methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate	Generator
Ulifloxacin	MeSH
6-fluoro-1-Methyl-7-(1-piperazinyl)-4-oxo-4H-(1,3)thiazeto(3,2-a)quinoline-3-carboxylic acid	MeSH

Chemical Formula

C₁₆H₁₆FN₃O₃S

Average Molecular Weight

349.38

Monoisotopic Molecular Weight

349.089640724

IUPAC Name

6-fluoro-1-methyl-4-oxo-7-(piperazin-1-yl)-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

Traditional Name

ulifloxacin

CAS Registry Number

Not Available

SMILES

CC1SC2=C(C(O)=O)C(=O)C3=CC(F)=C(C=C3N12)N1CCNCC1

InChI Identifier

InChI=1S/C16H16FN3O3S/c1-8-20-11-7-12(19-4-2-18-3-5-19)10(17)6-9(11)14(21)13(16(22)23)15(20)24-8/h6-8,18H,2-5H2,1H3,(H,22,23)

InChI Key

SUXQDLLXIBLQHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinolines (CHEBI:35044 )

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

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.1	ALOGPS
logP	-0.42	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	5.94	ChemAxon
pKa (Strongest Basic)	8.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.88 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	100.71 m³·mol⁻¹	ChemAxon
Polarizability	34.6 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-2H]-	211.546	30932474
DeepCCS	[M+Na]+	186.699	30932474
AllCCS	[M+H]+	176.5	32859911
AllCCS	[M+H-H2O]+	173.5	32859911
AllCCS	[M+NH4]+	179.3	32859911
AllCCS	[M+Na]+	180.1	32859911
AllCCS	[M-H]-	179.5	32859911
AllCCS	[M+Na-2H]-	179.0	32859911
AllCCS	[M+HCOO]-	178.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ulifloxacin	CC1SC2=C(C(O)=O)C(=O)C3=CC(F)=C(C=C3N12)N1CCNCC1	4007.0	Standard polar	33892256
Ulifloxacin	CC1SC2=C(C(O)=O)C(=O)C3=CC(F)=C(C=C3N12)N1CCNCC1	2776.8	Standard non polar	33892256
Ulifloxacin	CC1SC2=C(C(O)=O)C(=O)C3=CC(F)=C(C=C3N12)N1CCNCC1	3637.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ulifloxacin,2TMS,isomer #1	CC1SC2=C(C(=O)O[Si](C)(C)C)C(=O)C3=CC(F)=C(N4CCN([Si](C)(C)C)CC4)C=C3N21	3252.3	Semi standard non polar	33892256
Ulifloxacin,2TMS,isomer #1	CC1SC2=C(C(=O)O[Si](C)(C)C)C(=O)C3=CC(F)=C(N4CCN([Si](C)(C)C)CC4)C=C3N21	2966.6	Standard non polar	33892256
Ulifloxacin,2TMS,isomer #1	CC1SC2=C(C(=O)O[Si](C)(C)C)C(=O)C3=CC(F)=C(N4CCN([Si](C)(C)C)CC4)C=C3N21	3712.2	Standard polar	33892256
Ulifloxacin,2TBDMS,isomer #1	CC1SC2=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C3=CC(F)=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)C=C3N21	3606.8	Semi standard non polar	33892256
Ulifloxacin,2TBDMS,isomer #1	CC1SC2=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C3=CC(F)=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)C=C3N21	3364.7	Standard non polar	33892256
Ulifloxacin,2TBDMS,isomer #1	CC1SC2=C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)C3=CC(F)=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)C=C3N21	3874.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ulifloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-2194000000-9ec15b8d220b43eaeaab	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ulifloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ulifloxacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ulifloxacin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ulifloxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ulifloxacin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ulifloxacin 10V, Positive-QTOF	splash10-0udi-0039000000-e66375bf3c8f7b00875d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ulifloxacin 20V, Positive-QTOF	splash10-0w30-1029000000-90d6b1d7dc36822ce445	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ulifloxacin 40V, Positive-QTOF	splash10-056v-2390000000-f53675057442f225dff1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ulifloxacin 10V, Negative-QTOF	splash10-03di-0019000000-617743eca2b1323a5533	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ulifloxacin 20V, Negative-QTOF	splash10-0006-2090000000-c8fb90de00d0ab8058cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ulifloxacin 40V, Negative-QTOF	splash10-0bt9-9010000000-396c7b4f6848417bf13e	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110680

KEGG Compound ID

C14492

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ulifloxacin (HMDB0259395)

MOL for HMDB0259395 (Ulifloxacin)

3D MOL for HMDB0259395 (Ulifloxacin)

3D SDF for HMDB0259395 (Ulifloxacin)

3D-SDF for HMDB0259395 (Ulifloxacin)

PDB for HMDB0259395 (Ulifloxacin)

3D PDB for HMDB0259395 (Ulifloxacin)

SMILES for HMDB0259395 (Ulifloxacin)

INCHI for HMDB0259395 (Ulifloxacin)

Structure for HMDB0259395 (Ulifloxacin)

3D Structure for HMDB0259395 (Ulifloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra