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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:06:58 UTC

Update Date

2021-09-26 23:04:43 UTC

HMDB ID

HMDB0252260

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Finafloxacin

Description

Finafloxacin 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. Based on a literature review a significant number of articles have been published on Finafloxacin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Finafloxacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Finafloxacin 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

  Mrv1652309112112072D          

 29 33  0  0  0  0            999 V2000
   -1.3353    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    1.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    3.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    0.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123    4.1932    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    1.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  3  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 11 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0252260
     RDKit          3D
Finafloxacin
 48 52  0  0  0  0  0  0  0  0999 V2000
    0.0497   -2.0774   -1.3192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -1.0902   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    0.1161   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    0.9898    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    0.6398    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -0.0907    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    0.4111    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -0.5042    0.9786 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -0.8038   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -1.5221   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426   -0.8809   -1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    0.4260   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    0.9841   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    2.1952    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    3.0125    1.2488 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    2.5773    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.7185    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    2.1121    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    3.2363    1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    1.2820    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    1.6782    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924    2.7424    1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040    0.8116    0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844    0.0847    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.3162   -0.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -1.6060   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -2.5636   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -2.8527   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    0.4931    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -1.1820    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    0.1570    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    1.4048    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -0.0849    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761   -1.4690    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613    0.1445   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465   -2.5585   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -1.4743   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    1.0502   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.5568   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    2.0925   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    3.5134    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074    0.7046   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -0.5077   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.4874   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077   -2.4459   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034   -3.2233   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -2.7169    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -3.6768   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29  3  1  0
 13  5  1  0
 29 17  2  0
 12  7  1  0
 28 26  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
M  END

  Mrv1652309112112072D          

 29 33  0  0  0  0            999 V2000
   -1.3353    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    1.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    3.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    0.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123    4.1932    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    1.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  3  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 11 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252260

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CN(C2CC2)C2=C(C#N)C(N3CC4NCCOC4C3)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)

> <INCHI_KEY>
FYMHQCNFKNMJAV-UHFFFAOYSA-N

> <FORMULA>
C20H19FN4O4

> <MOLECULAR_WEIGHT>
398.394

> <EXACT_MASS>
398.139033271

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.21449664297493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-cyano-1-cyclopropyl-6-fluoro-7-{octahydropyrrolo[3,4-b][1,4]oxazin-6-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-1.0753612003166764

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.520373409118641

> <JCHEM_PKA_STRONGEST_BASIC>
7.539196803096166

> <JCHEM_POLAR_SURFACE_AREA>
105.90000000000002

> <JCHEM_REFRACTIVITY>
102.07589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-cyano-1-cyclopropyl-6-fluoro-7-{hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl}-4-oxoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252260
     RDKit          3D
Finafloxacin
 48 52  0  0  0  0  0  0  0  0999 V2000
    0.0497   -2.0774   -1.3192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -1.0902   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    0.1161   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    0.9898    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    0.6398    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -0.0907    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    0.4111    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -0.5042    0.9786 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -0.8038   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -1.5221   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426   -0.8809   -1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    0.4260   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    0.9841   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    2.1952    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    3.0125    1.2488 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    2.5773    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.7185    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    2.1121    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    3.2363    1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    1.2820    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    1.6782    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924    2.7424    1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040    0.8116    0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844    0.0847    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.3162   -0.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -1.6060   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -2.5636   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -2.8527   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    0.4931    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -1.1820    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    0.1570    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    1.4048    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -0.0849    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761   -1.4690    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613    0.1445   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465   -2.5585   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -1.4743   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    1.0502   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.5568   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    2.0925   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    3.5134    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074    0.7046   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -0.5077   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.4874   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077   -2.4459   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034   -3.2233   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -2.7169    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -3.6768   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29  3  1  0
 13  5  1  0
 29 17  2  0
 12  7  1  0
 28 26  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.493   0.389   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.826  -0.381   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.826   1.159   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.596   2.493   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -6.136   2.493   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.906   3.826   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.136   5.160   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.906   6.494   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.596   5.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.826   6.494   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.286   6.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.516   5.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.286   3.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.826   3.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.516   2.493   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.746   1.159   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       0.024   5.160   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.929   3.914   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.929   6.406   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.727   6.700   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.061   5.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.061   4.390   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.727   3.620   0.000  0.00  0.00           N+0
HETATM   26  F   UNK     0      -1.516   7.827   0.000  0.00  0.00           F+0
HETATM   27  C   UNK     0      -8.446   3.826   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.216   2.493   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.216   5.160   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9    4                                                  
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   12   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19                                                       
CONECT   26   11                                                            
CONECT   27    6   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0252260
HETATM    1  N1  UNL     1       0.050  -2.077  -1.319  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.301  -1.090  -0.772  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.664   0.116  -0.121  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.375   0.990   0.270  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.734   0.640   0.031  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.582  -0.091   0.935  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.969   0.411   0.518  1.00  0.00           C  
HETATM    8  N3  UNL     1       4.997  -0.504   0.979  1.00  0.00           N  
HETATM    9  C6  UNL     1       5.862  -0.804  -0.151  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.059  -1.522  -1.197  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.843  -0.881  -1.426  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.843   0.426  -0.978  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.450   0.984  -1.183  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.131   2.195   0.886  1.00  0.00           C  
HETATM   15  F1  UNL     1       1.156   3.013   1.249  1.00  0.00           F  
HETATM   16  C11 UNL     1      -1.165   2.577   1.138  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.180   1.718   0.754  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.478   2.112   1.004  1.00  0.00           C  
HETATM   19  O2  UNL     1      -3.709   3.236   1.578  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.489   1.282   0.627  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.886   1.678   0.882  1.00  0.00           C  
HETATM   22  O3  UNL     1      -6.192   2.742   1.427  1.00  0.00           O  
HETATM   23  O4  UNL     1      -6.904   0.812   0.487  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.184   0.085   0.015  1.00  0.00           C  
HETATM   25  N4  UNL     1      -2.925  -0.316  -0.236  1.00  0.00           N  
HETATM   26  C17 UNL     1      -2.784  -1.606  -0.861  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.959  -2.564  -0.774  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.709  -2.853  -0.083  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.936   0.493   0.128  1.00  0.00           C  
HETATM   30  H1  UNL     1       2.585  -1.182   0.733  1.00  0.00           H  
HETATM   31  H2  UNL     1       2.419   0.157   1.992  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.128   1.405   0.954  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.592  -0.085   1.732  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.676  -1.469   0.222  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.261   0.144  -0.552  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.846  -2.559  -0.901  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.648  -1.474  -2.156  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.617   1.050  -1.469  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.966   0.557  -2.090  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.560   2.093  -1.272  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.412   3.513   1.618  1.00  0.00           H  
HETATM   42  H13 UNL     1      -7.207   0.705  -0.461  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.043  -0.508  -0.259  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.521  -1.487  -1.934  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.808  -2.446  -0.122  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.203  -3.223  -1.656  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.611  -2.717   1.014  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.076  -3.677  -0.460  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   14
CONECT    5    6   13
CONECT    6    7   30   31
CONECT    7    8   12   32
CONECT    8    9   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12
CONECT   12   13   38
CONECT   13   39   40
CONECT   14   15   16   16
CONECT   16   17   41
CONECT   17   18   29   29
CONECT   18   19   19   20
CONECT   20   21   24   24
CONECT   21   22   22   23
CONECT   23   42
CONECT   24   25   43
CONECT   25   26   29
CONECT   26   27   28   44
CONECT   27   28   45   46
CONECT   28   47   48
END

HMDB0252260
     RDKit          3D
Finafloxacin
 48 52  0  0  0  0  0  0  0  0999 V2000
    0.0497   -2.0774   -1.3192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -1.0902   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    0.1161   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    0.9898    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    0.6398    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -0.0907    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    0.4111    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -0.5042    0.9786 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -0.8038   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -1.5221   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426   -0.8809   -1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    0.4260   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    0.9841   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    2.1952    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    3.0125    1.2488 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    2.5773    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.7185    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    2.1121    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    3.2363    1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    1.2820    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    1.6782    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924    2.7424    1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040    0.8116    0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844    0.0847    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.3162   -0.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -1.6060   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -2.5636   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -2.8527   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    0.4931    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -1.1820    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    0.1570    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    1.4048    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -0.0849    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761   -1.4690    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613    0.1445   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465   -2.5585   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -1.4743   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    1.0502   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.5568   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    2.0925   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    3.5134    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074    0.7046   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -0.5077   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.4874   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077   -2.4459   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034   -3.2233   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -2.7169    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -3.6768   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29  3  1  0
 13  5  1  0
 29 17  2  0
 12  7  1  0
 28 26  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉FN₄O₄

Average Molecular Weight

398.394

Monoisotopic Molecular Weight

398.139033271

IUPAC Name

8-cyano-1-cyclopropyl-6-fluoro-7-{octahydropyrrolo[3,4-b][1,4]oxazin-6-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

8-cyano-1-cyclopropyl-6-fluoro-7-{hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl}-4-oxoquinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CN(C2CC2)C2=C(C#N)C(N3CC4NCCOC4C3)=C(F)C=C2C1=O

InChI Identifier

InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)

InChI Key

FYMHQCNFKNMJAV-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
Aminoquinoline
Dihydroquinolone
Haloquinoline
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aryl fluoride
Benzenoid
Aryl halide
Morpholine
Pyridine
Oxazinane
Heteroaromatic compound
Vinylogous amide
Pyrrolidine
Amino acid
Tertiary amine
Amino acid or derivatives
Oxacycle
Azacycle
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Secondary aliphatic amine
Ether
Carbonitrile
Nitrile
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Cyanide
Organic oxide
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252260)

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	-0.59	ALOGPS
logP	-1.1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	7.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.08 m³·mol⁻¹	ChemAxon
Polarizability	39.21 Å³	ChemAxon
Number of Rings	5	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]+	190.307	30932474
DeepCCS	[M-H]-	187.949	30932474
DeepCCS	[M-2H]-	221.949	30932474
DeepCCS	[M+Na]+	197.177	30932474
AllCCS	[M+H]+	188.4	32859911
AllCCS	[M+H-H2O]+	186.1	32859911
AllCCS	[M+NH4]+	190.6	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	185.9	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	185.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Finafloxacin	OC(=O)C1=CN(C2CC2)C2=C(C#N)C(N3CC4NCCOC4C3)=C(F)C=C2C1=O	3679.3	Standard polar	33892256
Finafloxacin	OC(=O)C1=CN(C2CC2)C2=C(C#N)C(N3CC4NCCOC4C3)=C(F)C=C2C1=O	3055.4	Standard non polar	33892256
Finafloxacin	OC(=O)C1=CN(C2CC2)C2=C(C#N)C(N3CC4NCCOC4C3)=C(F)C=C2C1=O	3851.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Finafloxacin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=C(C#N)C(N3CC4OCCN([Si](C)(C)C)C4C3)=C(F)C=C2C1=O	3539.8	Semi standard non polar	33892256
Finafloxacin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=C(C#N)C(N3CC4OCCN([Si](C)(C)C)C4C3)=C(F)C=C2C1=O	3429.3	Standard non polar	33892256
Finafloxacin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=C(C#N)C(N3CC4OCCN([Si](C)(C)C)C4C3)=C(F)C=C2C1=O	4458.4	Standard polar	33892256
Finafloxacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=C(C#N)C(N3CC4OCCN([Si](C)(C)C(C)(C)C)C4C3)=C(F)C=C2C1=O	3983.0	Semi standard non polar	33892256
Finafloxacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=C(C#N)C(N3CC4OCCN([Si](C)(C)C(C)(C)C)C4C3)=C(F)C=C2C1=O	3838.3	Standard non polar	33892256
Finafloxacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=C(C#N)C(N3CC4OCCN([Si](C)(C)C(C)(C)C)C4C3)=C(F)C=C2C1=O	4557.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Finafloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-5019000000-0db7db1963b75c073db3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Finafloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Finafloxacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Finafloxacin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Finafloxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Finafloxacin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Finafloxacin 10V, Positive-QTOF	splash10-0002-0009000000-3028ce30d4266984e403	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Finafloxacin 20V, Positive-QTOF	splash10-001i-0009000000-9d25233c3abcbc2edd71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Finafloxacin 40V, Positive-QTOF	splash10-0udv-0119000000-db6661cdc183234a31db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Finafloxacin 10V, Negative-QTOF	splash10-0002-0009000000-9de5a5e12d5448dc0880	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Finafloxacin 20V, Negative-QTOF	splash10-0f6t-0009000000-26a4267a0ab2a511ce4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Finafloxacin 40V, Negative-QTOF	splash10-0w33-0079000000-eb88a21613065b730c38	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

13428483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Finafloxacin

METLIN ID

Not Available

PubChem Compound

18459832

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 Finafloxacin (HMDB0252260)

MOL for HMDB0252260 (Finafloxacin)

3D MOL for HMDB0252260 (Finafloxacin)

3D SDF for HMDB0252260 (Finafloxacin)

3D-SDF for HMDB0252260 (Finafloxacin)

PDB for HMDB0252260 (Finafloxacin)

3D PDB for HMDB0252260 (Finafloxacin)

SMILES for HMDB0252260 (Finafloxacin)

INCHI for HMDB0252260 (Finafloxacin)

Structure for HMDB0252260 (Finafloxacin)

3D Structure for HMDB0252260 (Finafloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra