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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 18:11:33 UTC

Update Date

2019-07-23 07:14:45 UTC

HMDB ID

HMDB0060633

Secondary Accession Numbers

HMDB60633

Metabolite Identification

Common Name

N-Acetyl gemifloxacin

Description

N-Acetyl gemifloxacin belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group. N-Acetyl gemifloxacin is a moderately basic compound (based on its pKa). N-Acetyl gemifloxacin is a metabolite of gemifloxacin. Gemifloxacin mesylate (trade name Factive, Oscient Pharmaceuticals) is an oral broad-spectrum quinolone antibacterial agent used in the treatment of acute bacterial exacerbation of chronic bronchitis and mild-to-moderate pneumonia. Oscient Pharmaceuticals has licensed the active ingredient from LG Life Sciences of Korea.

Structure

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


  Mrv0541 06151311112D          

 30 33  0  0  0  0            999 V2000
   -4.7112   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -1.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -1.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    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
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -3.3957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -3.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -4.8168    0.0000 O   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 N   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 F   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
  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END

HMDB0060633
     RDKit          3D
N-Acetyl gemifloxacin
 50 53  0  0  0  0  0  0  0  0999 V2000
    5.8747    1.6155   -2.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    1.0865   -2.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769    0.5708   -0.8475 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    0.2560   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.3837   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    0.1243   -0.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    0.6754   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.0990   -0.2834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    0.4269   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    1.7875   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    2.5789   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    2.0451   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    2.8033   -0.0681 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225    2.2914   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827    3.5344   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395    1.4759   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4898    2.0132   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727    1.2427   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7320    3.3727   -0.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886    0.1178   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -0.3886   -0.4206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -1.8246   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -2.6138    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955   -2.7298   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -0.7851    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033   -0.3126    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -1.4346    1.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251   -1.4938    2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -2.6442    2.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -0.5176    3.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580    2.6497   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327    1.0353   -3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    1.6195   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    1.4420   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.3500   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    3.6498   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8156    3.8547   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655   -0.5268   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -2.1591   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -3.4324    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -2.1765    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717   -3.7142   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764   -2.3946    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -0.6444    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -1.8134    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    0.4680    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -2.2505    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -3.3307    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -3.2573    3.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -2.2275    3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26  4  1  0
 12  7  1  0
 24 22  1  0
 21  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
 11 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
M  END


  Mrv0541 06151311112D          

 30 33  0  0  0  0            999 V2000
   -4.7112   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -1.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -1.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    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
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -3.3957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -3.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -4.8168    0.0000 O   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 N   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 F   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
  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060633

> <DATABASE_NAME>
hmdb

> <SMILES>
CO\N=C1/CN(CC1NC(C)=O)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FN5O5/c1-9(26)21-14-7-24(8-15(14)23-30-2)18-13(20)5-11-16(27)12(19(28)29)6-25(10-3-4-10)17(11)22-18/h5-6,10,14H,3-4,7-8H2,1-2H3,(H,21,26)(H,28,29)/b23-15+

> <INCHI_KEY>
ZLRGFKRHAFQIIT-HZHRSRAPSA-N

> <FORMULA>
C19H20FN5O5

> <MOLECULAR_WEIGHT>
417.391

> <EXACT_MASS>
417.14484698

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29144821895616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-7-[(4E)-3-acetamido-4-(methoxyimino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
1.1908558476666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21680397194656

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.83254635141526

> <JCHEM_PKA_STRONGEST_BASIC>
2.6684584575539043

> <JCHEM_POLAR_SURFACE_AREA>
124.42999999999998

> <JCHEM_REFRACTIVITY>
104.17359999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopropyl-7-[(4E)-3-acetamido-4-(methoxyimino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060633
     RDKit          3D
N-Acetyl gemifloxacin
 50 53  0  0  0  0  0  0  0  0999 V2000
    5.8747    1.6155   -2.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    1.0865   -2.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769    0.5708   -0.8475 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    0.2560   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.3837   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    0.1243   -0.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    0.6754   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.0990   -0.2834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    0.4269   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    1.7875   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    2.5789   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    2.0451   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    2.8033   -0.0681 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225    2.2914   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827    3.5344   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395    1.4759   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4898    2.0132   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727    1.2427   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7320    3.3727   -0.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886    0.1178   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -0.3886   -0.4206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -1.8246   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -2.6138    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955   -2.7298   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -0.7851    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033   -0.3126    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -1.4346    1.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251   -1.4938    2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -2.6442    2.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -0.5176    3.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580    2.6497   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327    1.0353   -3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    1.6195   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    1.4420   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.3500   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    3.6498   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8156    3.8547   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655   -0.5268   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -2.1591   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -3.4324    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -2.1765    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717   -3.7142   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764   -2.3946    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -0.6444    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -1.8134    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    0.4680    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -2.2505    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -3.3307    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -3.2573    3.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -2.2275    3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26  4  1  0
 12  7  1  0
 24 22  1  0
 21  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
 11 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0      -8.794  -1.869   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.263  -2.030   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      -6.636  -3.437   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.105  -3.598   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.074  -2.454   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.828  -4.612   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.335  -4.932   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.961  -6.339   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.056  -7.584   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.524  -7.424   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.682  -8.991   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.334  -2.310   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0      -2.667   0.000   0.000  0.00  0.00           F+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.437  -5.954   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.897  -5.954   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   15   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   27                                                       
CONECT   27   26   25                                                       
CONECT   28   22   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0060633
HETATM    1  C1  UNL     1       5.875   1.615  -2.625  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.682   1.086  -2.128  1.00  0.00           O  
HETATM    3  N1  UNL     1       4.577   0.571  -0.847  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.437   0.256  -0.388  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.144   0.384  -1.101  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.105   0.124  -0.144  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.202   0.675  -0.196  1.00  0.00           C  
HETATM    8  N3  UNL     1      -1.310  -0.099  -0.283  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.563   0.427  -0.333  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.741   1.788  -0.295  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.614   2.579  -0.206  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.341   2.045  -0.156  1.00  0.00           C  
HETATM   13  F1  UNL     1       0.777   2.803  -0.068  1.00  0.00           F  
HETATM   14  C9  UNL     1      -4.023   2.291  -0.347  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.183   3.534  -0.313  1.00  0.00           O  
HETATM   16  C10 UNL     1      -5.139   1.476  -0.437  1.00  0.00           C  
HETATM   17  C11 UNL     1      -6.490   2.013  -0.492  1.00  0.00           C  
HETATM   18  O3  UNL     1      -7.473   1.243  -0.572  1.00  0.00           O  
HETATM   19  O4  UNL     1      -6.732   3.373  -0.457  1.00  0.00           O  
HETATM   20  C12 UNL     1      -4.889   0.118  -0.471  1.00  0.00           C  
HETATM   21  N4  UNL     1      -3.643  -0.389  -0.421  1.00  0.00           N  
HETATM   22  C13 UNL     1      -3.496  -1.825  -0.463  1.00  0.00           C  
HETATM   23  C14 UNL     1      -3.391  -2.614   0.788  1.00  0.00           C  
HETATM   24  C15 UNL     1      -4.596  -2.730  -0.113  1.00  0.00           C  
HETATM   25  C16 UNL     1       1.669  -0.785   0.840  1.00  0.00           C  
HETATM   26  C17 UNL     1       3.103  -0.313   0.958  1.00  0.00           C  
HETATM   27  N5  UNL     1       3.938  -1.435   1.295  1.00  0.00           N  
HETATM   28  C18 UNL     1       4.725  -1.494   2.476  1.00  0.00           C  
HETATM   29  C19 UNL     1       5.579  -2.644   2.819  1.00  0.00           C  
HETATM   30  O5  UNL     1       4.690  -0.518   3.266  1.00  0.00           O  
HETATM   31  H1  UNL     1       5.658   2.650  -2.985  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.233   1.035  -3.501  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.683   1.619  -1.844  1.00  0.00           H  
HETATM   34  H4  UNL     1       2.102   1.442  -1.485  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.162  -0.350  -1.941  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.712   3.650  -0.174  1.00  0.00           H  
HETATM   37  H7  UNL     1      -6.816   3.855  -1.343  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.766  -0.527  -0.541  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.831  -2.159  -1.307  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.667  -3.432   0.832  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.623  -2.177   1.780  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.672  -3.714  -0.655  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.576  -2.395   0.257  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.103  -0.644   1.770  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.617  -1.813   0.435  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.160   0.468   1.723  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.978  -2.250   0.651  1.00  0.00           H  
HETATM   48  H18 UNL     1       5.759  -3.331   1.976  1.00  0.00           H  
HETATM   49  H19 UNL     1       5.157  -3.257   3.645  1.00  0.00           H  
HETATM   50  H20 UNL     1       6.575  -2.227   3.121  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   26
CONECT    5    6   34   35
CONECT    6    7   25
CONECT    7    8    8   12
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11   14
CONECT   11   12   12   36
CONECT   12   13
CONECT   14   15   15   16
CONECT   16   17   20   20
CONECT   17   18   18   19
CONECT   19   37
CONECT   20   21   38
CONECT   21   22
CONECT   22   23   24   39
CONECT   23   24   40   41
CONECT   24   42   43
CONECT   25   26   44   45
CONECT   26   27   46
CONECT   27   28   47
CONECT   28   29   30   30
CONECT   29   48   49   50
END

HMDB0060633
     RDKit          3D
N-Acetyl gemifloxacin
 50 53  0  0  0  0  0  0  0  0999 V2000
    5.8747    1.6155   -2.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    1.0865   -2.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769    0.5708   -0.8475 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    0.2560   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.3837   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    0.1243   -0.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    0.6754   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.0990   -0.2834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    0.4269   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    1.7875   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    2.5789   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    2.0451   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    2.8033   -0.0681 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225    2.2914   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827    3.5344   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395    1.4759   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4898    2.0132   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727    1.2427   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7320    3.3727   -0.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886    0.1178   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -0.3886   -0.4206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -1.8246   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -2.6138    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955   -2.7298   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -0.7851    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033   -0.3126    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -1.4346    1.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251   -1.4938    2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -2.6442    2.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -0.5176    3.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580    2.6497   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327    1.0353   -3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    1.6195   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    1.4420   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.3500   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    3.6498   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8156    3.8547   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655   -0.5268   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -2.1591   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -3.4324    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -2.1765    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717   -3.7142   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764   -2.3946    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -0.6444    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -1.8134    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    0.4680    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -2.2505    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -3.3307    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -3.2573    3.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -2.2275    3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26  4  1  0
 12  7  1  0
 24 22  1  0
 21  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
 11 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀FN₅O₅

Average Molecular Weight

417.391

Monoisotopic Molecular Weight

417.14484698

IUPAC Name

1-cyclopropyl-7-[(4E)-3-acetamido-4-(methoxyimino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

Traditional Name

1-cyclopropyl-7-[(4E)-3-acetamido-4-(methoxyimino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CO\N=C1/CN(CC1NC(C)=O)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O

InChI Identifier

InChI=1S/C19H20FN5O5/c1-9(26)21-14-7-24(8-15(14)23-30-2)18-13(20)5-11-16(27)12(19(28)29)6-25(10-3-4-10)17(11)22-18/h5-6,10,14H,3-4,7-8H2,1-2H3,(H,21,26)(H,28,29)/b23-15+

InChI Key

ZLRGFKRHAFQIIT-HZHRSRAPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridine carboxylic acids and derivatives

Alternative Parents

Substituents

Naphthyridine carboxylic acid
Fluoroquinolone
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dialkylarylamine
Aminopyridine
Aryl fluoride
Aryl halide
Imidolactam
Pyridine
Heteroaromatic compound
Acetamide
Vinylogous amide
Pyrrolidine
Secondary carboxylic acid amide
Carboxamide group
Oxime ether
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen 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 (HMDB: HMDB0060633)

Organ

Kidney (HMDB: HMDB0060633)
Liver (HMDB: HMDB0060633)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060633)

Cellular substructure

Cytoplasm (HMDB: HMDB0060633)

Source

Endogenous

Endogenous (HMDB: HMDB0060633)

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
Water Solubility	0.15 g/L	ALOGPS
logP	0.26	ALOGPS
logP	1.19	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.83	ChemAxon
pKa (Strongest Basic)	2.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.17 m³·mol⁻¹	ChemAxon
Polarizability	41.29 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]+	192.041	30932474
DeepCCS	[M-H]-	189.684	30932474
DeepCCS	[M-2H]-	223.3	30932474
DeepCCS	[M+Na]+	198.529	30932474
AllCCS	[M+H]+	193.4	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	195.5	32859911
AllCCS	[M+Na]+	196.2	32859911
AllCCS	[M-H]-	194.0	32859911
AllCCS	[M+Na-2H]-	194.1	32859911
AllCCS	[M+HCOO]-	194.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.84 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7238 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2279.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	216.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	440.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	652.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	73.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	961.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	430.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1682.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	265.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	378.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	337.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	199.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	41.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl gemifloxacin	CO\N=C1/CN(CC1NC(C)=O)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O	3868.3	Standard polar	33892256
N-Acetyl gemifloxacin	CO\N=C1/CN(CC1NC(C)=O)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O	3226.5	Standard non polar	33892256
N-Acetyl gemifloxacin	CO\N=C1/CN(CC1NC(C)=O)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O	3712.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl gemifloxacin,1TMS,isomer #1	CO/N=C1\CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C)=CN3C2CC2)CC1NC(C)=O	3586.5	Semi standard non polar	33892256
N-Acetyl gemifloxacin,1TMS,isomer #2	CO/N=C1\CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1N(C(C)=O)[Si](C)(C)C	3474.8	Semi standard non polar	33892256
N-Acetyl gemifloxacin,2TMS,isomer #1	CO/N=C1\CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C)=CN3C2CC2)CC1N(C(C)=O)[Si](C)(C)C	3346.1	Semi standard non polar	33892256
N-Acetyl gemifloxacin,2TMS,isomer #1	CO/N=C1\CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C)=CN3C2CC2)CC1N(C(C)=O)[Si](C)(C)C	3260.4	Standard non polar	33892256
N-Acetyl gemifloxacin,2TMS,isomer #1	CO/N=C1\CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C)=CN3C2CC2)CC1N(C(C)=O)[Si](C)(C)C	4653.4	Standard polar	33892256
N-Acetyl gemifloxacin,1TBDMS,isomer #1	CO/N=C1\CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN3C2CC2)CC1NC(C)=O	3783.6	Semi standard non polar	33892256
N-Acetyl gemifloxacin,1TBDMS,isomer #2	CO/N=C1\CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1N(C(C)=O)[Si](C)(C)C(C)(C)C	3692.7	Semi standard non polar	33892256
N-Acetyl gemifloxacin,2TBDMS,isomer #1	CO/N=C1\CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN3C2CC2)CC1N(C(C)=O)[Si](C)(C)C(C)(C)C	3730.9	Semi standard non polar	33892256
N-Acetyl gemifloxacin,2TBDMS,isomer #1	CO/N=C1\CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN3C2CC2)CC1N(C(C)=O)[Si](C)(C)C(C)(C)C	3660.7	Standard non polar	33892256
N-Acetyl gemifloxacin,2TBDMS,isomer #1	CO/N=C1\CN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN3C2CC2)CC1N(C(C)=O)[Si](C)(C)C(C)(C)C	4628.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl gemifloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3009100000-94cb3ac698a93b0c53c2	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl gemifloxacin GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3000900000-eb90c35e5a85960c0076	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl gemifloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - N-Acetyl gemifloxacin 10V, Positive-QTOF	splash10-0gb9-2007900000-0273034d20f2782a3c61	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl gemifloxacin 20V, Positive-QTOF	splash10-0fk9-1009100000-3e3f83fcdc2d6d97b9d3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl gemifloxacin 40V, Positive-QTOF	splash10-03di-9305000000-bae6e029a4bafcf0f7e9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl gemifloxacin 10V, Negative-QTOF	splash10-00xr-0009200000-1d4a348ea763d49b5ab2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl gemifloxacin 20V, Negative-QTOF	splash10-0006-0019000000-6c2c03d923496ec76efc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl gemifloxacin 40V, Negative-QTOF	splash10-00dl-6119000000-c937700cb8756ab490f7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl gemifloxacin 10V, Positive-QTOF	splash10-0690-0009800000-177936f5f6cd47e5b9ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl gemifloxacin 20V, Positive-QTOF	splash10-0zfr-0009600000-8c3b66e48fc08775d8f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl gemifloxacin 40V, Positive-QTOF	splash10-01t9-1059000000-53722baeb1341aae8348	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl gemifloxacin 10V, Negative-QTOF	splash10-00kf-0009200000-4f5966ce403db502b9bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl gemifloxacin 20V, Negative-QTOF	splash10-0w4i-1009000000-2e0596c3c5e268b4a000	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl gemifloxacin 40V, Negative-QTOF	splash10-00l6-4019000000-f1627efb34e13760f298	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769922

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

Not Available

Showing metabocard for N-Acetyl gemifloxacin (HMDB0060633)

MOL for HMDB0060633 (N-Acetyl gemifloxacin)

3D MOL for HMDB0060633 (N-Acetyl gemifloxacin)

3D SDF for HMDB0060633 (N-Acetyl gemifloxacin)

3D-SDF for HMDB0060633 (N-Acetyl gemifloxacin)

PDB for HMDB0060633 (N-Acetyl gemifloxacin)

3D PDB for HMDB0060633 (N-Acetyl gemifloxacin)

SMILES for HMDB0060633 (N-Acetyl gemifloxacin)

INCHI for HMDB0060633 (N-Acetyl gemifloxacin)

Structure for HMDB0060633 (N-Acetyl gemifloxacin)

3D Structure for HMDB0060633 (N-Acetyl gemifloxacin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra