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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:13:15 UTC

Update Date

2021-09-26 23:11:20 UTC

HMDB ID

HMDB0255991

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oxo-ciprofloxacin

Description

Oxo-ciprofloxacin, also known as bay-Q 3542, 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 Oxo-ciprofloxacin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxo-ciprofloxacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxo-ciprofloxacin 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

  Mrv1652309112118132D          

 25 28  0  0  0  0            999 V2000
   -2.1434    1.2375    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  8 25  1  0  0  0  0
M  END

HMDB0255991
     RDKit          3D
Oxo-ciprofloxacin
 41 44  0  0  0  0  0  0  0  0999 V2000
   -5.7265    2.2181   -0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3102    1.2236   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2400    0.4380    0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    0.9143   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -0.1738    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.4776    0.7677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -1.6024    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -2.8989    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440   -2.7396    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -3.2711   -0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    0.3185    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    0.0327    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    0.8309   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.4468   -0.2418 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.1358   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -0.4263   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193    0.1994    0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.2060    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    0.4015    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    1.9279   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    2.6952   -1.7411 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    2.2351   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    1.4209   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941    1.7522   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    2.7431   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991   -0.5275    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -0.8221    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -1.4080    2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -3.5863    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -2.9523    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -0.8295    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    1.0550   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.6282   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -1.5371   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -0.2157   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    0.0652    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    0.1314    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -1.3033    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.1062    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    1.4534    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    3.0727   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24  4  1  0
  9  7  1  0
 23 11  1  0
 19 14  1  0
  3 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 22 41  1  0
M  END

  Mrv1652309112118132D          

 25 28  0  0  0  0            999 V2000
   -2.1434    1.2375    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  8 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255991

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CN(C2CC2=O)C2=CC(N3CCNCC3)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16FN3O4/c18-11-5-9-12(6-13(11)20-3-1-19-2-4-20)21(14-7-15(14)22)8-10(16(9)23)17(24)25/h5-6,8,14,19H,1-4,7H2,(H,24,25)

> <INCHI_KEY>
NWVXUXFCAZFSQH-UHFFFAOYSA-N

> <FORMULA>
C17H16FN3O4

> <MOLECULAR_WEIGHT>
345.33

> <EXACT_MASS>
345.11248417

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.26271232035479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-fluoro-4-oxo-1-(2-oxocyclopropyl)-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-1.3285180110342047

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.39162973810567

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.616910092984842

> <JCHEM_PKA_STRONGEST_BASIC>
8.5776460566295

> <JCHEM_POLAR_SURFACE_AREA>
89.94999999999999

> <JCHEM_REFRACTIVITY>
88.24949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-4-oxo-1-(2-oxocyclopropyl)-7-(piperazin-1-yl)quinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255991
     RDKit          3D
Oxo-ciprofloxacin
 41 44  0  0  0  0  0  0  0  0999 V2000
   -5.7265    2.2181   -0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3102    1.2236   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2400    0.4380    0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    0.9143   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -0.1738    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.4776    0.7677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -1.6024    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -2.8989    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440   -2.7396    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -3.2711   -0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    0.3185    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    0.0327    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    0.8309   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.4468   -0.2418 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.1358   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -0.4263   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193    0.1994    0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.2060    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    0.4015    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    1.9279   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    2.6952   -1.7411 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    2.2351   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    1.4209   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941    1.7522   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    2.7431   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991   -0.5275    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -0.8221    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -1.4080    2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -3.5863    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -2.9523    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -0.8295    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    1.0550   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.6282   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -1.5371   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -0.2157   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    0.0652    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    0.1314    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -1.3033    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.1062    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    1.4534    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    3.0727   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24  4  1  0
  9  7  1  0
 23 11  1  0
 19 14  1  0
  3 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 22 41  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      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.897   2.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.437   2.874   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.771   3.644   0.000  0.00  0.00           O+0
HETATM   25  F   UNK     0      -2.667  -3.080   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8   12                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13   22   23                                                  
CONECT   22   21   23                                                       
CONECT   23   22   21   24                                                  
CONECT   24   23                                                            
CONECT   25    8                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0255991
HETATM    1  O1  UNL     1      -5.726   2.218  -0.822  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.310   1.224  -0.164  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.240   0.438   0.457  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.898   0.914  -0.063  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.490  -0.174   0.661  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.187  -0.478   0.768  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.691  -1.602   1.510  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.443  -2.899   1.506  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.244  -2.740   0.666  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.493  -3.271  -0.140  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.290   0.319   0.142  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.070   0.033   0.231  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.009   0.831  -0.399  1.00  0.00           C  
HETATM   14  N2  UNL     1       2.372   0.447  -0.242  1.00  0.00           N  
HETATM   15  C10 UNL     1       3.103   0.136  -1.446  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.473  -0.426  -1.161  1.00  0.00           C  
HETATM   17  N3  UNL     1       5.019   0.199   0.005  1.00  0.00           N  
HETATM   18  C12 UNL     1       4.277  -0.206   1.162  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.899   0.401   1.086  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.619   1.928  -1.131  1.00  0.00           C  
HETATM   21  F1  UNL     1       1.573   2.695  -1.741  1.00  0.00           F  
HETATM   22  C15 UNL     1      -0.720   2.235  -1.237  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.661   1.421  -0.595  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.994   1.752  -0.718  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.323   2.743  -1.381  1.00  0.00           O  
HETATM   26  H1  UNL     1      -6.399  -0.528   0.146  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.190  -0.822   1.168  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.130  -1.408   2.467  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.336  -3.586   2.358  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.448  -2.952   1.029  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.364  -0.829   0.807  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.144   1.055  -2.067  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.573  -0.628  -2.073  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.416  -1.537  -1.089  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.172  -0.216  -2.011  1.00  0.00           H  
HETATM   36  H11 UNL     1       6.050   0.065   0.087  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.765   0.131   2.098  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.150  -1.303   1.238  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.225  -0.106   1.812  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.005   1.453   1.482  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.065   3.073  -1.792  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5    5   24
CONECT    5    6   27
CONECT    6    7   11
CONECT    7    8    9   28
CONECT    8    9   29   30
CONECT    9   10   10
CONECT   11   12   12   23
CONECT   12   13   31
CONECT   13   14   20   20
CONECT   14   15   19
CONECT   15   16   32   33
CONECT   16   17   34   35
CONECT   17   18   36
CONECT   18   19   37   38
CONECT   19   39   40
CONECT   20   21   22
CONECT   22   23   23   41
CONECT   23   24
CONECT   24   25   25
END

HMDB0255991
     RDKit          3D
Oxo-ciprofloxacin
 41 44  0  0  0  0  0  0  0  0999 V2000
   -5.7265    2.2181   -0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3102    1.2236   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2400    0.4380    0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    0.9143   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -0.1738    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.4776    0.7677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -1.6024    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -2.8989    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440   -2.7396    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -3.2711   -0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    0.3185    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    0.0327    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    0.8309   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.4468   -0.2418 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.1358   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -0.4263   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193    0.1994    0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.2060    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    0.4015    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    1.9279   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    2.6952   -1.7411 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    2.2351   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    1.4209   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941    1.7522   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    2.7431   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991   -0.5275    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -0.8221    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -1.4080    2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -3.5863    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -2.9523    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -0.8295    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    1.0550   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.6282   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -1.5371   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -0.2157   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    0.0652    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    0.1314    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -1.3033    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.1062    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    1.4534    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    3.0727   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24  4  1  0
  9  7  1  0
 23 11  1  0
 19 14  1  0
  3 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 22 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Fluoro-4-oxo-1-(2-oxocyclopropyl)-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylate	HMDB
BAY-Q 3542	HMDB
Oxociprofloxacin	HMDB
BAY-Q-3542	HMDB

Chemical Formula

C₁₇H₁₆FN₃O₄

Average Molecular Weight

345.33

Monoisotopic Molecular Weight

345.11248417

IUPAC Name

6-fluoro-4-oxo-1-(2-oxocyclopropyl)-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

6-fluoro-4-oxo-1-(2-oxocyclopropyl)-7-(piperazin-1-yl)quinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CN(C2CC2=O)C2=CC(N3CCNCC3)=C(F)C=C2C1=O

InChI Identifier

InChI=1S/C17H16FN3O4/c18-11-5-9-12(6-13(11)20-3-1-19-2-4-20)21(14-7-15(14)22)8-10(16(9)23)17(24)25/h5-6,8,14,19H,1-4,7H2,(H,24,25)

InChI Key

NWVXUXFCAZFSQH-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
N-arylpiperazine
Aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aryl fluoride
Aryl halide
1,4-diazinane
Piperazine
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Cyclic ketone
Amino acid or derivatives
Tertiary amine
Ketone
Amino acid
Secondary amine
Azacycle
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Amine
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organohalogen compound
Carbonyl group
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 (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	-0.94	ALOGPS
logP	-1.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	5.62	ChemAxon
pKa (Strongest Basic)	8.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.95 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	88.25 m³·mol⁻¹	ChemAxon
Polarizability	33.26 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]+	175.093	30932474
DeepCCS	[M-H]-	172.735	30932474
DeepCCS	[M-2H]-	206.511	30932474
DeepCCS	[M+Na]+	181.738	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxo-ciprofloxacin	OC(=O)C1=CN(C2CC2=O)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3487.8	Standard polar	33892256
Oxo-ciprofloxacin	OC(=O)C1=CN(C2CC2=O)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	2648.3	Standard non polar	33892256
Oxo-ciprofloxacin	OC(=O)C1=CN(C2CC2=O)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3566.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxo-ciprofloxacin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2=C(O[Si](C)(C)C)C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3139.6	Semi standard non polar	33892256
Oxo-ciprofloxacin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2=C(O[Si](C)(C)C)C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3022.9	Standard non polar	33892256
Oxo-ciprofloxacin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2=C(O[Si](C)(C)C)C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3845.7	Standard polar	33892256
Oxo-ciprofloxacin,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CN(C2C=C2O[Si](C)(C)C)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3125.7	Semi standard non polar	33892256
Oxo-ciprofloxacin,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CN(C2C=C2O[Si](C)(C)C)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	2980.9	Standard non polar	33892256
Oxo-ciprofloxacin,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CN(C2C=C2O[Si](C)(C)C)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3869.1	Standard polar	33892256
Oxo-ciprofloxacin,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CN(C2CC2=O)C2=CC(N3CCN([Si](C)(C)C)CC3)=C(F)C=C2C1=O	3352.8	Semi standard non polar	33892256
Oxo-ciprofloxacin,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CN(C2CC2=O)C2=CC(N3CCN([Si](C)(C)C)CC3)=C(F)C=C2C1=O	3123.7	Standard non polar	33892256
Oxo-ciprofloxacin,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CN(C2CC2=O)C2=CC(N3CCN([Si](C)(C)C)CC3)=C(F)C=C2C1=O	3831.5	Standard polar	33892256
Oxo-ciprofloxacin,2TMS,isomer #4	C[Si](C)(C)OC1=C(N2C=C(C(=O)O)C(=O)C3=CC(F)=C(N4CCN([Si](C)(C)C)CC4)C=C32)C1	3245.0	Semi standard non polar	33892256
Oxo-ciprofloxacin,2TMS,isomer #4	C[Si](C)(C)OC1=C(N2C=C(C(=O)O)C(=O)C3=CC(F)=C(N4CCN([Si](C)(C)C)CC4)C=C32)C1	3192.8	Standard non polar	33892256
Oxo-ciprofloxacin,2TMS,isomer #4	C[Si](C)(C)OC1=C(N2C=C(C(=O)O)C(=O)C3=CC(F)=C(N4CCN([Si](C)(C)C)CC4)C=C32)C1	3971.4	Standard polar	33892256
Oxo-ciprofloxacin,2TMS,isomer #5	C[Si](C)(C)OC1=CC1N1C=C(C(=O)O)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C)CC3)C=C21	3275.9	Semi standard non polar	33892256
Oxo-ciprofloxacin,2TMS,isomer #5	C[Si](C)(C)OC1=CC1N1C=C(C(=O)O)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C)CC3)C=C21	3146.2	Standard non polar	33892256
Oxo-ciprofloxacin,2TMS,isomer #5	C[Si](C)(C)OC1=CC1N1C=C(C(=O)O)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C)CC3)C=C21	3992.4	Standard polar	33892256
Oxo-ciprofloxacin,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2=C(O[Si](C)(C)C)C2)C2=CC(N3CCN([Si](C)(C)C)CC3)=C(F)C=C2C1=O	3230.0	Semi standard non polar	33892256
Oxo-ciprofloxacin,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2=C(O[Si](C)(C)C)C2)C2=CC(N3CCN([Si](C)(C)C)CC3)=C(F)C=C2C1=O	3229.9	Standard non polar	33892256
Oxo-ciprofloxacin,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CN(C2=C(O[Si](C)(C)C)C2)C2=CC(N3CCN([Si](C)(C)C)CC3)=C(F)C=C2C1=O	3750.4	Standard polar	33892256
Oxo-ciprofloxacin,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CN(C2C=C2O[Si](C)(C)C)C2=CC(N3CCN([Si](C)(C)C)CC3)=C(F)C=C2C1=O	3228.3	Semi standard non polar	33892256
Oxo-ciprofloxacin,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CN(C2C=C2O[Si](C)(C)C)C2=CC(N3CCN([Si](C)(C)C)CC3)=C(F)C=C2C1=O	3168.4	Standard non polar	33892256
Oxo-ciprofloxacin,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CN(C2C=C2O[Si](C)(C)C)C2=CC(N3CCN([Si](C)(C)C)CC3)=C(F)C=C2C1=O	3774.3	Standard polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2=C(O[Si](C)(C)C(C)(C)C)C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3557.7	Semi standard non polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2=C(O[Si](C)(C)C(C)(C)C)C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3441.7	Standard non polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2=C(O[Si](C)(C)C(C)(C)C)C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3931.7	Standard polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2C=C2O[Si](C)(C)C(C)(C)C)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3565.9	Semi standard non polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2C=C2O[Si](C)(C)C(C)(C)C)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3355.1	Standard non polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2C=C2O[Si](C)(C)C(C)(C)C)C2=CC(N3CCNCC3)=C(F)C=C2C1=O	3946.7	Standard polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2=O)C2=CC(N3CCN([Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O	3764.0	Semi standard non polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2=O)C2=CC(N3CCN([Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O	3522.9	Standard non polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2CC2=O)C2=CC(N3CCN([Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O	3974.3	Standard polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(N2C=C(C(=O)O)C(=O)C3=CC(F)=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)C=C32)C1	3706.9	Semi standard non polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(N2C=C(C(=O)O)C(=O)C3=CC(F)=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)C=C32)C1	3614.0	Standard non polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(N2C=C(C(=O)O)C(=O)C3=CC(F)=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)C=C32)C1	4082.2	Standard polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC1N1C=C(C(=O)O)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C(C)(C)C)CC3)C=C21	3745.6	Semi standard non polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC1N1C=C(C(=O)O)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C(C)(C)C)CC3)C=C21	3549.5	Standard non polar	33892256
Oxo-ciprofloxacin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC1N1C=C(C(=O)O)C(=O)C2=CC(F)=C(N3CCN([Si](C)(C)C(C)(C)C)CC3)C=C21	4087.2	Standard polar	33892256
Oxo-ciprofloxacin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2=C(O[Si](C)(C)C(C)(C)C)C2)C2=CC(N3CCN([Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O	3815.7	Semi standard non polar	33892256
Oxo-ciprofloxacin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2=C(O[Si](C)(C)C(C)(C)C)C2)C2=CC(N3CCN([Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O	3820.5	Standard non polar	33892256
Oxo-ciprofloxacin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2=C(O[Si](C)(C)C(C)(C)C)C2)C2=CC(N3CCN([Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O	3939.2	Standard polar	33892256
Oxo-ciprofloxacin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2C=C2O[Si](C)(C)C(C)(C)C)C2=CC(N3CCN([Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O	3841.9	Semi standard non polar	33892256
Oxo-ciprofloxacin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2C=C2O[Si](C)(C)C(C)(C)C)C2=CC(N3CCN([Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O	3731.4	Standard non polar	33892256
Oxo-ciprofloxacin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CN(C2C=C2O[Si](C)(C)C(C)(C)C)C2=CC(N3CCN([Si](C)(C)C(C)(C)C)CC3)=C(F)C=C2C1=O	3944.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxo-ciprofloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kvo-1097000000-b6213a6a61b8e0b3644c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxo-ciprofloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxo-ciprofloxacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxo-ciprofloxacin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxo-ciprofloxacin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxo-ciprofloxacin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxo-ciprofloxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxo-ciprofloxacin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxo-ciprofloxacin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxo-ciprofloxacin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	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

14916501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23321761

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 Oxo-ciprofloxacin (HMDB0255991)

MOL for HMDB0255991 (Oxo-ciprofloxacin)

3D MOL for HMDB0255991 (Oxo-ciprofloxacin)

3D SDF for HMDB0255991 (Oxo-ciprofloxacin)

3D-SDF for HMDB0255991 (Oxo-ciprofloxacin)

PDB for HMDB0255991 (Oxo-ciprofloxacin)

3D PDB for HMDB0255991 (Oxo-ciprofloxacin)

SMILES for HMDB0255991 (Oxo-ciprofloxacin)

INCHI for HMDB0255991 (Oxo-ciprofloxacin)

Structure for HMDB0255991 (Oxo-ciprofloxacin)

3D Structure for HMDB0255991 (Oxo-ciprofloxacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra