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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:20:15 UTC

Update Date

2021-09-26 22:59:21 UTC

HMDB ID

HMDB0248853

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Balofloxacin

Description

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


  Mrv1572004221605292D          

 28 31  0  0  0  0            999 V2000
   -1.4289   -1.6500    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    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
    1.4289    2.4750    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
    3.5724    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14 10  2  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22 11  1  0  0  0  0
 23  7  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 12  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26 20  2  0  0  0  0
 27 20  1  0  0  0  0
 28  2  1  0  0  0  0
 28 19  1  0  0  0  0
M  END

HMDB0248853
     RDKit          3D
Balofloxacin
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.9203    1.0714   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    0.9333   -0.4471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.4191   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004   -1.3209    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -1.2361    1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -1.5467    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -0.5971    0.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    0.1604    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    1.3756    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    1.9192    1.4908 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    2.0959    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    1.6443    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652    2.4122    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    3.5434    1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    1.9721    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584    2.7927    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904    2.3788    0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584    4.0138    1.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827    0.7232    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.0514   -0.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -1.3533   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -1.5495   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -1.8851   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.3976    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -0.3026    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -1.5390   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -1.5715   -1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -0.4744   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775    2.1684   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315    0.6457   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    0.6124    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    1.3702    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -0.8423   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170   -1.0926    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012   -2.3770    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -0.2357    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -1.9726    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.5086    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -2.5836    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    3.0782    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736    4.0555    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    0.4687   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -2.1907   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -0.7089   -2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -2.4503   -2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983   -2.9745   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761   -1.2827   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -1.8940   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -2.3438   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -0.5946   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    0.4585   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -1.3928   -1.5351 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
 26 27  1  0
  7 28  1  0
 28  3  1  0
 25  8  1  0
 24 12  1  0
 23 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
 11 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
M  END


  Mrv1572004221605292D          

 28 31  0  0  0  0            999 V2000
   -1.4289   -1.6500    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    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
    1.4289    2.4750    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
    3.5724    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14 10  2  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22 11  1  0  0  0  0
 23  7  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 12  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26 20  2  0  0  0  0
 27 20  1  0  0  0  0
 28  2  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248853

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1CCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)

> <INCHI_KEY>
MGQLHRYJBWGORO-UHFFFAOYSA-N

> <FORMULA>
C20H24FN3O4

> <MOLECULAR_WEIGHT>
389.427

> <EXACT_MASS>
389.175084428

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.63382051693901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.4342086611606122

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.686291566087386

> <JCHEM_PKA_STRONGEST_BASIC>
9.564941410760474

> <JCHEM_POLAR_SURFACE_AREA>
82.11

> <JCHEM_REFRACTIVITY>
103.58279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
balofloxacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248853
     RDKit          3D
Balofloxacin
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.9203    1.0714   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    0.9333   -0.4471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.4191   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004   -1.3209    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -1.2361    1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -1.5467    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -0.5971    0.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    0.1604    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    1.3756    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    1.9192    1.4908 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    2.0959    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    1.6443    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652    2.4122    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    3.5434    1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    1.9721    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584    2.7927    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904    2.3788    0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584    4.0138    1.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827    0.7232    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.0514   -0.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -1.3533   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -1.5495   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -1.8851   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.3976    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -0.3026    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -1.5390   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -1.5715   -1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -0.4744   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775    2.1684   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315    0.6457   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    0.6124    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    1.3702    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -0.8423   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170   -1.0926    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012   -2.3770    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -0.2357    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -1.9726    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.5086    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -2.5836    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    3.0782    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736    4.0555    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    0.4687   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -2.1907   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -0.7089   -2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -2.4503   -2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983   -2.9745   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761   -1.2827   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -1.8940   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -2.3438   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -0.5946   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    0.4585   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -1.3928   -1.5351 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
 26 27  1  0
  7 28  1  0
 28  3  1  0
 25  8  1  0
 24 12  1  0
 23 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
 11 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.105  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0      -0.000   4.620   0.000  0.00  0.00           F+0
HETATM   22  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   28                                                            
CONECT    3    4    7                                                       
CONECT    4    3   11                                                       
CONECT    5    6   12                                                       
CONECT    6    5   12                                                       
CONECT    7    3   23                                                       
CONECT    8   13   15                                                       
CONECT    9   11   23                                                       
CONECT   10   14   24                                                       
CONECT   11    4    9   22                                                  
CONECT   12    5    6   24                                                  
CONECT   13    8   16   18                                                  
CONECT   14   10   18   20                                                  
CONECT   15    8   17   21                                                  
CONECT   16   13   19   24                                                  
CONECT   17   15   19   23                                                  
CONECT   18   13   14   25                                                  
CONECT   19   16   17   28                                                  
CONECT   20   14   26   27                                                  
CONECT   21   15                                                            
CONECT   22    1   11                                                       
CONECT   23    7    9   17                                                  
CONECT   24   10   12   16                                                  
CONECT   25   18                                                            
CONECT   26   20                                                            
CONECT   27   20                                                            
CONECT   28    2   19                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0248853
HETATM    1  C1  UNL     1       5.920   1.071  -0.455  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.475   0.933  -0.447  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.021  -0.419  -0.553  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.400  -1.321   0.574  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.474  -1.236   1.769  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.067  -1.547   1.300  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.697  -0.597   0.236  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.517   0.160   0.428  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.596   1.376   1.045  1.00  0.00           C  
HETATM   10  F1  UNL     1       1.760   1.919   1.491  1.00  0.00           F  
HETATM   11  C8  UNL     1      -0.555   2.096   1.235  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.783   1.644   0.832  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.865   2.412   1.072  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.757   3.543   1.647  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.089   1.972   0.695  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.258   2.793   0.949  1.00  0.00           C  
HETATM   17  O2  UNL     1      -6.390   2.379   0.597  1.00  0.00           O  
HETATM   18  O3  UNL     1      -5.158   4.014   1.564  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.183   0.723   0.066  1.00  0.00           C  
HETATM   20  N3  UNL     1      -3.103  -0.051  -0.178  1.00  0.00           N  
HETATM   21  C14 UNL     1      -3.280  -1.353  -0.765  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.897  -1.550  -2.072  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.710  -1.885  -0.892  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.899   0.398   0.195  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.733  -0.303   0.013  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.749  -1.539  -0.614  1.00  0.00           O  
HETATM   27  C19 UNL     1      -0.440  -1.572  -1.995  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.548  -0.474  -0.909  1.00  0.00           C  
HETATM   29  H1  UNL     1       6.177   2.168  -0.528  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.332   0.646  -1.417  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.386   0.612   0.415  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.172   1.370   0.473  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.562  -0.842  -1.461  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.417  -1.093   0.900  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.401  -2.377   0.172  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.571  -0.236   2.194  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.779  -1.973   2.507  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.374  -1.509   2.137  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.087  -2.584   0.907  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.483   3.078   1.734  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.174   4.056   2.563  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.200   0.469  -0.198  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.665  -2.191  -0.300  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.139  -0.709  -2.747  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.564  -2.450  -2.665  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.898  -2.975  -0.634  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.576  -1.283  -0.716  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.242  -1.894  -2.663  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.379  -2.344  -2.138  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.061  -0.595  -2.360  1.00  0.00           H  
HETATM   51  H23 UNL     1       2.323   0.458  -1.468  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.414  -1.393  -1.535  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32
CONECT    3    4   28   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   28
CONECT    8    9    9   25
CONECT    9   10   11
CONECT   11   12   12   40
CONECT   12   13   24
CONECT   13   14   14   15
CONECT   15   16   19   19
CONECT   16   17   17   18
CONECT   18   41
CONECT   19   20   42
CONECT   20   21   24
CONECT   21   22   23   43
CONECT   22   23   44   45
CONECT   23   46   47
CONECT   24   25   25
CONECT   25   26
CONECT   26   27
CONECT   27   48   49   50
CONECT   28   51   52
END

HMDB0248853
     RDKit          3D
Balofloxacin
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.9203    1.0714   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    0.9333   -0.4471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.4191   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004   -1.3209    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -1.2361    1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -1.5467    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -0.5971    0.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    0.1604    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    1.3756    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    1.9192    1.4908 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    2.0959    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    1.6443    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652    2.4122    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    3.5434    1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    1.9721    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584    2.7927    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904    2.3788    0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584    4.0138    1.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827    0.7232    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.0514   -0.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -1.3533   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -1.5495   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -1.8851   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.3976    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -0.3026    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -1.5390   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -1.5715   -1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -0.4744   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775    2.1684   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315    0.6457   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    0.6124    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    1.3702    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -0.8423   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170   -1.0926    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012   -2.3770    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -0.2357    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -1.9726    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.5086    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -2.5836    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    3.0782    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736    4.0555    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    0.4687   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -2.1907   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -0.7089   -2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -2.4503   -2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983   -2.9745   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761   -1.2827   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -1.8940   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -2.3438   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -0.5946   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    0.4585   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -1.3928   -1.5351 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
 26 27  1  0
  7 28  1  0
 28  3  1  0
 25  8  1  0
 24 12  1  0
 23 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
 11 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylate	HMDB
1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methylaminopiperidine-1-yl)-4-oxoquinoline-3-carboxylic acid	HMDB
Balofloxacin	MeSH

Chemical Formula

C₂₀H₂₄FN₃O₄

Average Molecular Weight

389.427

Monoisotopic Molecular Weight

389.175084428

IUPAC Name

1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

balofloxacin

CAS Registry Number

Not Available

SMILES

CNC1CCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O

InChI Identifier

InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)

InChI Key

MGQLHRYJBWGORO-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
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Methoxyaniline
Pyridine carboxylic acid or derivatives
Anisole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
3-aminopiperidine
Aryl fluoride
Aryl halide
Piperidine
Pyridine
Benzenoid
Vinylogous amide
Heteroaromatic compound
Tertiary amine
Amino acid or derivatives
Amino acid
Azacycle
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organopnictogen compound
Amine
Organic nitrogen compound
Organooxygen compound
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Organofluoride
Organohalogen compound
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)

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	-0.43	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	5.69	ChemAxon
pKa (Strongest Basic)	9.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.11 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.58 m³·mol⁻¹	ChemAxon
Polarizability	39.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.145	30932474
DeepCCS	[M-H]-	195.53	30932474
DeepCCS	[M-2H]-	230.079	30932474
DeepCCS	[M+Na]+	205.417	30932474
AllCCS	[M+H]+	190.9	32859911
AllCCS	[M+H-H2O]+	188.4	32859911
AllCCS	[M+NH4]+	193.1	32859911
AllCCS	[M+Na]+	193.8	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Balofloxacin	CNC1CCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O	3819.5	Standard polar	33892256
Balofloxacin	CNC1CCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O	2982.4	Standard non polar	33892256
Balofloxacin	CNC1CCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O	3583.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Balofloxacin,2TMS,isomer #1	COC1=C(N2CCCC(N(C)[Si](C)(C)C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C)C2=O	3261.2	Semi standard non polar	33892256
Balofloxacin,2TMS,isomer #1	COC1=C(N2CCCC(N(C)[Si](C)(C)C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C)C2=O	3162.2	Standard non polar	33892256
Balofloxacin,2TMS,isomer #1	COC1=C(N2CCCC(N(C)[Si](C)(C)C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C)C2=O	3855.6	Standard polar	33892256
Balofloxacin,2TBDMS,isomer #1	COC1=C(N2CCCC(N(C)[Si](C)(C)C(C)(C)C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	3626.2	Semi standard non polar	33892256
Balofloxacin,2TBDMS,isomer #1	COC1=C(N2CCCC(N(C)[Si](C)(C)C(C)(C)C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	3556.9	Standard non polar	33892256
Balofloxacin,2TBDMS,isomer #1	COC1=C(N2CCCC(N(C)[Si](C)(C)C(C)(C)C)C2)C(F)=CC2=C1N(C1CC1)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	3988.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Balofloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-06xw-2009000000-400180bea3b98fc1725b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balofloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balofloxacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balofloxacin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balofloxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balofloxacin 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 - Balofloxacin 10V, Positive-QTOF	splash10-052f-1009000000-bb974598d8ea0a99b18f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balofloxacin 20V, Positive-QTOF	splash10-0006-3009000000-d80c6bd7874e6bb5ff4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balofloxacin 40V, Positive-QTOF	splash10-052f-9001000000-8ce222a9ca20b183c16a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balofloxacin 10V, Negative-QTOF	splash10-000f-0009000000-28ba852dabf22574e656	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balofloxacin 20V, Negative-QTOF	splash10-03fu-0009000000-86466247e5130d514ac8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balofloxacin 40V, Negative-QTOF	splash10-02cs-2079000000-625f9389190edbf08e4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balofloxacin 10V, Positive-QTOF	splash10-0006-0009000000-789cce2ec0cd2a0a7d12	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balofloxacin 20V, Positive-QTOF	splash10-00di-0009000000-6ba247de44a6b03276fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balofloxacin 40V, Positive-QTOF	splash10-02aa-1229000000-b5b5d13c4d0d79bcfd3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balofloxacin 10V, Negative-QTOF	splash10-000i-0009000000-aa06301121ecd3123c1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balofloxacin 20V, Negative-QTOF	splash10-000i-0009000000-c33e7b73fb9e79624b5f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balofloxacin 40V, Negative-QTOF	splash10-00c0-0429000000-9581ed82df85a4366216	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	¹H NMR Spectrum (1D, 1000 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	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	¹H NMR Spectrum (1D, 700 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	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	¹H NMR Spectrum (1D, 900 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

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

59361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Balofloxacin

METLIN ID

Not Available

PubChem Compound

65958

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 Balofloxacin (HMDB0248853)

MOL for HMDB0248853 (Balofloxacin)

3D MOL for HMDB0248853 (Balofloxacin)

3D SDF for HMDB0248853 (Balofloxacin)

3D-SDF for HMDB0248853 (Balofloxacin)

PDB for HMDB0248853 (Balofloxacin)

3D PDB for HMDB0248853 (Balofloxacin)

SMILES for HMDB0248853 (Balofloxacin)

INCHI for HMDB0248853 (Balofloxacin)

Structure for HMDB0248853 (Balofloxacin)

3D Structure for HMDB0248853 (Balofloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra