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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:34:36 UTC

Update Date

2021-09-26 23:05:21 UTC

HMDB ID

HMDB0252644

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Garenoxacin

Description

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


  Mrv1652309112112342D          

 31 35  0  0  0  0            999 V2000
   -3.8974   -3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -2.7299    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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -2.0625    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -0.7145   -0.4125    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
    1.4289    0.8250    0.0000 O   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 N   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
    1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.1895    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -2.9737    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  8 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0252644
     RDKit          3D
Garenoxacin
 51 55  0  0  0  0  0  0  0  0999 V2000
   -6.1185   -0.5046    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6347    0.6836    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064    0.4273   -1.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -0.2863   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    0.3716   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    0.4979   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    1.1667    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    1.3130    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    2.5568    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    2.6960    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    1.5839    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    1.7552    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    2.9164    0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    0.6621   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723    0.7890   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9959   -0.2049   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    2.0233   -0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -0.5828   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -0.7507   -0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -2.0908   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -3.2485    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -3.1121   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.2922    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    0.1956    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -1.0390   -0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.7604    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -3.0990    1.0958 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -1.2652    1.7847 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    1.7204    1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    1.6037    1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024    0.9360    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7728   -1.1798    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308   -0.1905    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852   -1.1265    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699    1.5929    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912    1.3573   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294   -1.3475   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -0.1671   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    0.0439   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    3.4329    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    3.6461    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    2.2947    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274   -1.4234   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -2.0826   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090   -3.0332    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -4.1047    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -3.8595   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454   -2.9314   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -1.4625    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    2.2451    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    2.0496    2.2526 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  7 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
 31  5  1  0
 24  8  1  0
 23 11  1  0
 22 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  9 40  1  0
 10 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 26 49  1  0
 29 50  1  0
 30 51  1  0
M  END


  Mrv1652309112112342D          

 31 35  0  0  0  0            999 V2000
   -3.8974   -3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -2.7299    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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -2.0625    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -0.7145   -0.4125    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
    1.4289    0.8250    0.0000 O   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 N   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
    1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.1895    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -2.9737    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  8 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252644

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1NCC2=C1C=CC(=C2)C1=C(OC(F)F)C2=C(C=C1)C(=O)C(=CN2C1CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)

> <INCHI_KEY>
NJDRXTDGYFKORP-UHFFFAOYSA-N

> <FORMULA>
C23H20F2N2O4

> <MOLECULAR_WEIGHT>
426.42

> <EXACT_MASS>
426.139113458

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.30465608163923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.6222796387144944

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0503735569164645

> <JCHEM_PKA_STRONGEST_BASIC>
8.879737479108723

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
110.36869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252644
     RDKit          3D
Garenoxacin
 51 55  0  0  0  0  0  0  0  0999 V2000
   -6.1185   -0.5046    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6347    0.6836    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064    0.4273   -1.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -0.2863   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    0.3716   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    0.4979   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    1.1667    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    1.3130    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    2.5568    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    2.6960    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    1.5839    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    1.7552    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    2.9164    0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    0.6621   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723    0.7890   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9959   -0.2049   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    2.0233   -0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -0.5828   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -0.7507   -0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -2.0908   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -3.2485    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -3.1121   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.2922    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    0.1956    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -1.0390   -0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.7604    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -3.0990    1.0958 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -1.2652    1.7847 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    1.7204    1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    1.6037    1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024    0.9360    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7728   -1.1798    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308   -0.1905    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852   -1.1265    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699    1.5929    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912    1.3573   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294   -1.3475   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -0.1671   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    0.0439   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    3.4329    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    3.6461    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    2.2947    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274   -1.4234   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -2.0826   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090   -3.0332    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -4.1047    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -3.8595   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454   -2.9314   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -1.4625    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    2.2451    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    2.0496    2.2526 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  7 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
 31  5  1  0
 24  8  1  0
 23 11  1  0
 22 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  9 40  1  0
 10 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 26 49  1  0
 29 50  1  0
 30 51  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      -7.275  -6.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.799  -5.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.799  -2.604   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -7.705  -3.850   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.437  -5.954   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.897  -5.954   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  F   UNK     0      -1.334  -6.930   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0      -2.865  -5.551   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    3                                                       
CONECT   11    8   12   16                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   13   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   24                                                       
CONECT   24   23   22                                                       
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   12   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0252644
HETATM    1  C1  UNL     1      -6.118  -0.505   1.039  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.635   0.684   0.254  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.706   0.427  -1.188  1.00  0.00           N  
HETATM    4  C3  UNL     1      -4.486  -0.286  -1.520  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.496   0.372  -0.595  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.127   0.498  -0.602  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.450   1.167   0.390  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.004   1.313   0.369  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.561   2.557   0.530  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.912   2.696   0.449  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.697   1.584   0.204  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.065   1.755   0.117  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.572   2.916   0.273  1.00  0.00           O  
HETATM   14  C12 UNL     1       4.845   0.662  -0.135  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.272   0.789  -0.232  1.00  0.00           C  
HETATM   16  O2  UNL     1       6.996  -0.205  -0.463  1.00  0.00           O  
HETATM   17  O3  UNL     1       6.871   2.023  -0.070  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.272  -0.583  -0.301  1.00  0.00           C  
HETATM   19  N2  UNL     1       2.937  -0.751  -0.218  1.00  0.00           N  
HETATM   20  C15 UNL     1       2.383  -2.091  -0.497  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.871  -3.248   0.241  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.318  -3.112  -1.144  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.140   0.292   0.033  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.792   0.196   0.127  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.138  -1.039  -0.005  1.00  0.00           O  
HETATM   26  C20 UNL     1      -0.067  -1.760   1.223  1.00  0.00           C  
HETATM   27  F1  UNL     1      -0.124  -3.099   1.096  1.00  0.00           F  
HETATM   28  F2  UNL     1      -1.258  -1.265   1.785  1.00  0.00           F  
HETATM   29  C21 UNL     1      -2.162   1.720   1.411  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.527   1.604   1.434  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.202   0.936   0.443  1.00  0.00           C  
HETATM   32  H1  UNL     1      -6.773  -1.180   0.448  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.731  -0.190   1.922  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.285  -1.126   1.423  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.270   1.593   0.443  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.691   1.357  -1.662  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.629  -1.347  -1.205  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.201  -0.167  -2.566  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.576   0.044  -1.434  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.044   3.433   0.721  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.428   3.646   0.568  1.00  0.00           H  
HETATM   42  H11 UNL     1       7.098   2.295   0.885  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.927  -1.423  -0.486  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.457  -2.083  -1.124  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.609  -3.033   1.076  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.221  -4.105   0.511  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.866  -3.860  -1.873  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.345  -2.931  -1.358  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.709  -1.463   1.950  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.662   2.245   2.194  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.079   2.050   2.253  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   31   35
CONECT    3    4   36
CONECT    4    5   37   38
CONECT    5    6    6   31
CONECT    6    7   39
CONECT    7    8   29   29
CONECT    8    9    9   24
CONECT    9   10   40
CONECT   10   11   11   41
CONECT   11   12   23
CONECT   12   13   13   14
CONECT   14   15   18   18
CONECT   15   16   16   17
CONECT   17   42
CONECT   18   19   43
CONECT   19   20   23
CONECT   20   21   22   44
CONECT   21   22   45   46
CONECT   22   47   48
CONECT   23   24   24
CONECT   24   25
CONECT   25   26
CONECT   26   27   28   49
CONECT   29   30   50
CONECT   30   31   31   51
END

HMDB0252644
     RDKit          3D
Garenoxacin
 51 55  0  0  0  0  0  0  0  0999 V2000
   -6.1185   -0.5046    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6347    0.6836    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064    0.4273   -1.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -0.2863   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    0.3716   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    0.4979   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    1.1667    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    1.3130    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    2.5568    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    2.6960    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    1.5839    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    1.7552    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    2.9164    0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    0.6621   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723    0.7890   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9959   -0.2049   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    2.0233   -0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -0.5828   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -0.7507   -0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -2.0908   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -3.2485    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -3.1121   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.2922    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    0.1956    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -1.0390   -0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.7604    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -3.0990    1.0958 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -1.2652    1.7847 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    1.7204    1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    1.6037    1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024    0.9360    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7728   -1.1798    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308   -0.1905    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852   -1.1265    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699    1.5929    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912    1.3573   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294   -1.3475   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -0.1671   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    0.0439   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    3.4329    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    3.6461    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    2.2947    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274   -1.4234   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -2.0826   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090   -3.0332    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -4.1047    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -3.8595   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454   -2.9314   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -1.4625    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    2.2451    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    2.0496    2.2526 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  7 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
 31  5  1  0
 24  8  1  0
 23 11  1  0
 22 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  9 40  1  0
 10 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 26 49  1  0
 29 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₀F₂N₂O₄

Average Molecular Weight

426.42

Monoisotopic Molecular Weight

426.139113458

IUPAC Name

1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1NCC2=C1C=CC(=C2)C1=C(OC(F)F)C2=C(C=C1)C(=O)C(=CN2C1CC1)C(O)=O

InChI Identifier

InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)

InChI Key

NJDRXTDGYFKORP-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
Dihydroquinolone
Dihydroquinoline
Isoindoline
Isoindole
Isoindole or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Aralkylamine
Benzenoid
Pyridine
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Azacycle
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl fluoride
Amine
Alkyl halide
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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: HMDB0252644)

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	1.71	ALOGPS
logP	1.62	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.05	ChemAxon
pKa (Strongest Basic)	8.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.87 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.37 m³·mol⁻¹	ChemAxon
Polarizability	42.3 Å³	ChemAxon
Number of Rings	5	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]+	194.968	30932474
DeepCCS	[M-H]-	192.573	30932474
DeepCCS	[M-2H]-	226.057	30932474
DeepCCS	[M+Na]+	201.162	30932474
AllCCS	[M+H]+	201.0	32859911
AllCCS	[M+H-H2O]+	198.4	32859911
AllCCS	[M+NH4]+	203.4	32859911
AllCCS	[M+Na]+	204.1	32859911
AllCCS	[M-H]-	202.2	32859911
AllCCS	[M+Na-2H]-	202.3	32859911
AllCCS	[M+HCOO]-	202.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Garenoxacin	CC1NCC2=C1C=CC(=C2)C1=C(OC(F)F)C2=C(C=C1)C(=O)C(=CN2C1CC1)C(O)=O	3802.5	Standard polar	33892256
Garenoxacin	CC1NCC2=C1C=CC(=C2)C1=C(OC(F)F)C2=C(C=C1)C(=O)C(=CN2C1CC1)C(O)=O	3290.1	Standard non polar	33892256
Garenoxacin	CC1NCC2=C1C=CC(=C2)C1=C(OC(F)F)C2=C(C=C1)C(=O)C(=CN2C1CC1)C(O)=O	3749.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Garenoxacin,2TMS,isomer #1	CC1C2=CC=C(C3=CC=C4C(=O)C(C(=O)O[Si](C)(C)C)=CN(C5CC5)C4=C3OC(F)F)C=C2CN1[Si](C)(C)C	3582.9	Semi standard non polar	33892256
Garenoxacin,2TMS,isomer #1	CC1C2=CC=C(C3=CC=C4C(=O)C(C(=O)O[Si](C)(C)C)=CN(C5CC5)C4=C3OC(F)F)C=C2CN1[Si](C)(C)C	3527.2	Standard non polar	33892256
Garenoxacin,2TMS,isomer #1	CC1C2=CC=C(C3=CC=C4C(=O)C(C(=O)O[Si](C)(C)C)=CN(C5CC5)C4=C3OC(F)F)C=C2CN1[Si](C)(C)C	4015.2	Standard polar	33892256
Garenoxacin,2TBDMS,isomer #1	CC1C2=CC=C(C3=CC=C4C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C5CC5)C4=C3OC(F)F)C=C2CN1[Si](C)(C)C(C)(C)C	4020.4	Semi standard non polar	33892256
Garenoxacin,2TBDMS,isomer #1	CC1C2=CC=C(C3=CC=C4C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C5CC5)C4=C3OC(F)F)C=C2CN1[Si](C)(C)C(C)(C)C	3931.3	Standard non polar	33892256
Garenoxacin,2TBDMS,isomer #1	CC1C2=CC=C(C3=CC=C4C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN(C5CC5)C4=C3OC(F)F)C=C2CN1[Si](C)(C)C(C)(C)C	4199.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Garenoxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h54-2009100000-a1f04c55532f3a9a2abc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garenoxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garenoxacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garenoxacin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garenoxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Garenoxacin 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 - Garenoxacin 10V, Positive-QTOF	splash10-004i-0000900000-5547a3ccd8081343d3e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garenoxacin 20V, Positive-QTOF	splash10-0a4i-0003900000-9de082e77c5bd534ef9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garenoxacin 40V, Positive-QTOF	splash10-01zd-0009200000-4de9d3ca1478d3c2b3c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garenoxacin 10V, Negative-QTOF	splash10-004i-0002900000-5e83ee66d92f7df2611d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garenoxacin 20V, Negative-QTOF	splash10-06vi-0009700000-ecab2b8aa02c382e400d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Garenoxacin 40V, Negative-QTOF	splash10-00gi-0139000000-7274a047083887f77575	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

421122

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Garenoxacin

METLIN ID

Not Available

PubChem Compound

479930

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 Garenoxacin (HMDB0252644)

MOL for HMDB0252644 (Garenoxacin)

3D MOL for HMDB0252644 (Garenoxacin)

3D SDF for HMDB0252644 (Garenoxacin)

3D-SDF for HMDB0252644 (Garenoxacin)

PDB for HMDB0252644 (Garenoxacin)

3D PDB for HMDB0252644 (Garenoxacin)

SMILES for HMDB0252644 (Garenoxacin)

INCHI for HMDB0252644 (Garenoxacin)

Structure for HMDB0252644 (Garenoxacin)

3D Structure for HMDB0252644 (Garenoxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra