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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:34:29 UTC

Update Date

2021-09-26 22:59:42 UTC

HMDB ID

HMDB0249089

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Besifloxacin

Description

Besifloxacin 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 Besifloxacin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Besifloxacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Besifloxacin 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

  Mrv1652309112105342D          

 27 30  0  0  0  0            999 V2000
   -2.7878    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -0.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 F   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  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
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END

HMDB0249089
     RDKit          3D
Besifloxacin
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.1995   -0.0901    1.6392 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.8243    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655   -0.2041   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    0.8511   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    1.7177   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    1.2639    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -0.1257   -0.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -0.6077   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -1.9123   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -2.7907   -0.8416 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -2.4058   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.6213   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -2.1694   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -3.3679   -0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045   -1.3627    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -1.8665    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243   -1.1055    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535   -3.1730   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -0.0447    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    0.4814    0.5491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    1.8863    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    2.9640   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    2.6801    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.2844    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    0.1831    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    1.8316    0.7255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -1.1865   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.2124    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740   -0.6765    2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -1.8206    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -0.9327   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    0.3404   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    0.3993   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    1.4625   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    1.9064    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    2.7420   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909    1.7902   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    1.5710    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -3.4532   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -3.4900   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    0.5733    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    2.0370    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    3.9204    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    2.6636   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    3.4148    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    2.2490   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -1.9694    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -1.6564   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
  7 27  1  0
 27  2  1  0
 25  8  1  0
 24 12  1  0
 23 21  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
 11 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 27 47  1  0
 27 48  1  0
M  END

  Mrv1652309112105342D          

 27 30  0  0  0  0            999 V2000
   -2.7878    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -0.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 F   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  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
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249089

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1CCCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)

> <INCHI_KEY>
QFFGVLORLPOAEC-UHFFFAOYSA-N

> <FORMULA>
C19H21ClFN3O3

> <MOLECULAR_WEIGHT>
393.84

> <EXACT_MASS>
393.1255474

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.04730019835658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.5411575760788252

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.64385181397364

> <JCHEM_PKA_STRONGEST_BASIC>
9.667970100405574

> <JCHEM_POLAR_SURFACE_AREA>
86.87

> <JCHEM_REFRACTIVITY>
101.75079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
besifloxacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249089
     RDKit          3D
Besifloxacin
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.1995   -0.0901    1.6392 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.8243    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655   -0.2041   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    0.8511   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    1.7177   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    1.2639    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -0.1257   -0.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -0.6077   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -1.9123   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -2.7907   -0.8416 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -2.4058   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.6213   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -2.1694   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -3.3679   -0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045   -1.3627    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -1.8665    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243   -1.1055    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535   -3.1730   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -0.0447    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    0.4814    0.5491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    1.8863    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    2.9640   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    2.6801    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.2844    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    0.1831    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    1.8316    0.7255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -1.1865   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.2124    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740   -0.6765    2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -1.8206    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -0.9327   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    0.3404   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    0.3993   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    1.4625   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    1.9064    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    2.7420   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909    1.7902   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    1.5710    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -3.4532   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -3.4900   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    0.5733    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    2.0370    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    3.9204    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    2.6636   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    3.4148    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    2.2490   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -1.9694    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -1.6564   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
  7 27  1  0
 27  2  1  0
 25  8  1  0
 24 12  1  0
 23 21  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
 11 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 27 47  1  0
 27 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      -5.204   2.354   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.681   2.583   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.552   1.536   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.940  -0.868   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.411  -0.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.974   1.020   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -6.459  -1.542   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       0.000   1.540   0.000  0.00  0.00          Cl+0
HETATM   16  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.897   2.874   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.437   2.874   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0      -2.667  -3.080   0.000  0.00  0.00           F+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6                                                            
CONECT    9    4   10   14                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   12   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16   25   26                                                  
CONECT   25   24   26                                                       
CONECT   26   25   24                                                       
CONECT   27   10                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0249089
HETATM    1  N1  UNL     1       4.200  -0.090   1.639  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.237  -0.824   0.422  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.065  -0.204  -0.659  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.244   0.851  -1.405  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.555   1.718  -0.414  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.180   1.264   0.012  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.905  -0.126  -0.109  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.545  -0.608  -0.142  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.258  -1.912  -0.458  1.00  0.00           C  
HETATM   10  F1  UNL     1       1.210  -2.791  -0.842  1.00  0.00           F  
HETATM   11  C8  UNL     1      -1.050  -2.406  -0.438  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.099  -1.621  -0.107  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.370  -2.169  -0.096  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.530  -3.368  -0.397  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.404  -1.363   0.249  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.776  -1.867   0.286  1.00  0.00           C  
HETATM   17  O2  UNL     1      -6.724  -1.106   0.608  1.00  0.00           O  
HETATM   18  O3  UNL     1      -6.053  -3.173  -0.028  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.135  -0.045   0.567  1.00  0.00           C  
HETATM   20  N3  UNL     1      -2.870   0.481   0.549  1.00  0.00           N  
HETATM   21  C14 UNL     1      -2.717   1.886   0.863  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.740   2.964  -0.136  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.020   2.680   0.547  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.845  -0.284   0.220  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.549   0.183   0.197  1.00  0.00           C  
HETATM   26 CL1  UNL     1      -0.313   1.832   0.726  1.00  0.00          CL  
HETATM   27  C19 UNL     1       2.884  -1.186  -0.148  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.175   0.212   1.854  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.874  -0.677   2.435  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.734  -1.821   0.642  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.508  -0.933  -1.353  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.902   0.340  -0.175  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.592   0.399  -2.165  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.995   1.463  -1.949  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.247   1.906   0.434  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.480   2.742  -0.904  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.491   1.790  -0.704  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.085   1.571   1.062  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.244  -3.453  -0.695  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.994  -3.490  -1.005  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.973   0.573   0.854  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.477   2.037   1.942  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.258   3.920   0.106  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.614   2.664  -1.188  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.372   3.415   1.274  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.795   2.249  -0.076  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.503  -1.969   0.578  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.055  -1.656  -1.100  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3   27   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   27
CONECT    8    9    9   25
CONECT    9   10   11
CONECT   11   12   12   39
CONECT   12   13   24
CONECT   13   14   14   15
CONECT   15   16   19   19
CONECT   16   17   17   18
CONECT   18   40
CONECT   19   20   41
CONECT   20   21   24
CONECT   21   22   23   42
CONECT   22   23   43   44
CONECT   23   45   46
CONECT   24   25   25
CONECT   25   26
CONECT   27   47   48
END

HMDB0249089
     RDKit          3D
Besifloxacin
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.1995   -0.0901    1.6392 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.8243    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655   -0.2041   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    0.8511   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    1.7177   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    1.2639    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -0.1257   -0.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -0.6077   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -1.9123   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -2.7907   -0.8416 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -2.4058   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.6213   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -2.1694   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -3.3679   -0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045   -1.3627    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -1.8665    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243   -1.1055    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535   -3.1730   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -0.0447    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    0.4814    0.5491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    1.8863    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    2.9640   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    2.6801    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.2844    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    0.1831    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    1.8316    0.7255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -1.1865   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.2124    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740   -0.6765    2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -1.8206    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -0.9327   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    0.3404   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    0.3993   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    1.4625   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    1.9064    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    2.7420   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909    1.7902   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    1.5710    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -3.4532   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -3.4900   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    0.5733    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    2.0370    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    3.9204    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    2.6636   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    3.4148    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    2.2490   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -1.9694    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -1.6564   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
  7 27  1  0
 27  2  1  0
 25  8  1  0
 24 12  1  0
 23 21  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
 11 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 27 47  1  0
 27 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₁ClFN₃O₃

Average Molecular Weight

393.84

Monoisotopic Molecular Weight

393.1255474

IUPAC Name

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

Traditional Name

besifloxacin

CAS Registry Number

Not Available

SMILES

NC1CCCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O

InChI Identifier

InChI=1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)

InChI Key

QFFGVLORLPOAEC-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
Chloroquinoline
Haloquinoline
Dihydroquinoline
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Azepane
Aryl chloride
Aryl fluoride
Benzenoid
Aryl halide
Pyridine
Heteroaromatic compound
Vinylogous amide
Amino acid
Tertiary amine
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxide
Primary amine
Organic oxygen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organofluoride
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: HMDB0249089)

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	0.7	ALOGPS
logP	0.54	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.64	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.87 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.75 m³·mol⁻¹	ChemAxon
Polarizability	39.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.497	30932474
DeepCCS	[M-H]-	193.823	30932474
DeepCCS	[M-2H]-	228.43	30932474
DeepCCS	[M+Na]+	204.459	30932474
AllCCS	[M+H]+	186.8	32859911
AllCCS	[M+H-H2O]+	184.3	32859911
AllCCS	[M+NH4]+	189.1	32859911
AllCCS	[M+Na]+	189.8	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	187.6	32859911
AllCCS	[M+HCOO]-	187.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Besifloxacin	NC1CCCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O	4371.2	Standard polar	33892256
Besifloxacin	NC1CCCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O	3014.9	Standard non polar	33892256
Besifloxacin	NC1CCCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O	3633.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Besifloxacin,2TMS,isomer #1	C[Si](C)(C)NC1CCCCN(C2=C(F)C=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2Cl)C1	3451.9	Semi standard non polar	33892256
Besifloxacin,2TMS,isomer #1	C[Si](C)(C)NC1CCCCN(C2=C(F)C=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2Cl)C1	3230.7	Standard non polar	33892256
Besifloxacin,2TMS,isomer #1	C[Si](C)(C)NC1CCCCN(C2=C(F)C=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN(C4CC4)C3=C2Cl)C1	4119.2	Standard polar	33892256
Besifloxacin,2TMS,isomer #2	C[Si](C)(C)N(C1CCCCN(C2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2Cl)C1)[Si](C)(C)C	3406.8	Semi standard non polar	33892256
Besifloxacin,2TMS,isomer #2	C[Si](C)(C)N(C1CCCCN(C2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2Cl)C1)[Si](C)(C)C	3287.4	Standard non polar	33892256
Besifloxacin,2TMS,isomer #2	C[Si](C)(C)N(C1CCCCN(C2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2Cl)C1)[Si](C)(C)C	4265.5	Standard polar	33892256
Besifloxacin,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=C(Cl)C(N3CCCCC(N([Si](C)(C)C)[Si](C)(C)C)C3)=C(F)C=C2C1=O	3330.2	Semi standard non polar	33892256
Besifloxacin,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=C(Cl)C(N3CCCCC(N([Si](C)(C)C)[Si](C)(C)C)C3)=C(F)C=C2C1=O	3348.3	Standard non polar	33892256
Besifloxacin,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=C(Cl)C(N3CCCCC(N([Si](C)(C)C)[Si](C)(C)C)C3)=C(F)C=C2C1=O	3943.8	Standard polar	33892256
Besifloxacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1CCCCN(C2=C(F)C=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2Cl)C1	3797.6	Semi standard non polar	33892256
Besifloxacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1CCCCN(C2=C(F)C=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2Cl)C1	3667.5	Standard non polar	33892256
Besifloxacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1CCCCN(C2=C(F)C=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C4CC4)C3=C2Cl)C1	4192.7	Standard polar	33892256
Besifloxacin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1CCCCN(C2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2Cl)C1)[Si](C)(C)C(C)(C)C	3887.1	Semi standard non polar	33892256
Besifloxacin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1CCCCN(C2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2Cl)C1)[Si](C)(C)C(C)(C)C	3691.7	Standard non polar	33892256
Besifloxacin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1CCCCN(C2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)C3=C2Cl)C1)[Si](C)(C)C(C)(C)C	4239.6	Standard polar	33892256
Besifloxacin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=C(Cl)C(N3CCCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)=C(F)C=C2C1=O	3971.8	Semi standard non polar	33892256
Besifloxacin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=C(Cl)C(N3CCCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)=C(F)C=C2C1=O	3914.8	Standard non polar	33892256
Besifloxacin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2)C2=C(Cl)C(N3CCCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)=C(F)C=C2C1=O	4039.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Besifloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-4019000000-dbec7ee3e869258142dd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Besifloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Besifloxacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Besifloxacin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Besifloxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Besifloxacin 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Besifloxacin 10V, Positive-QTOF	splash10-0006-0009000000-d64c63667d36cb0d1d1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Besifloxacin 20V, Positive-QTOF	splash10-056r-0009000000-8b9e3b44e65f7c6de4fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Besifloxacin 40V, Positive-QTOF	splash10-0006-0039000000-8210c954f4eac3f0adec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Besifloxacin 10V, Negative-QTOF	splash10-0006-0009000000-eb7ed8fee99b9596e823	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Besifloxacin 20V, Negative-QTOF	splash10-0006-0009000000-a6aa5a85ca1ae43c46a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Besifloxacin 40V, Negative-QTOF	splash10-03di-1098000000-96fd57d582d3b182877e	2021-10-12	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

11619932

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Besifloxacin

METLIN ID

Not Available

PubChem Compound

22743624

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 Besifloxacin (HMDB0249089)

MOL for HMDB0249089 (Besifloxacin)

3D MOL for HMDB0249089 (Besifloxacin)

3D SDF for HMDB0249089 (Besifloxacin)

3D-SDF for HMDB0249089 (Besifloxacin)

PDB for HMDB0249089 (Besifloxacin)

3D PDB for HMDB0249089 (Besifloxacin)

SMILES for HMDB0249089 (Besifloxacin)

INCHI for HMDB0249089 (Besifloxacin)

Structure for HMDB0249089 (Besifloxacin)

3D Structure for HMDB0249089 (Besifloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra