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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:43:01 UTC
Update Date2021-09-26 23:06:28 UTC
HMDB IDHMDB0253322
Secondary Accession NumbersNone
Metabolite Identification
Common NameIbafloxacin
Description7-fluoro-8,12-dimethyl-4-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-2,5(13),6,8-tetraene-3-carboxylic acid 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 very few articles have been published on 7-fluoro-8,12-dimethyl-4-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-2,5(13),6,8-tetraene-3-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ibafloxacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ibafloxacin 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
Thumb
Synonyms
ValueSource
7-Fluoro-8,12-dimethyl-4-oxo-1-azatricyclo[7.3.1.0,]trideca-2,5(13),6,8-tetraene-3-carboxylateGenerator
6,7-dihydro-5,8-Dimethyl-9-fluoro-1-oxo-1H,5H-benzo(i,J)quinolizine-2-carboxylic acidMeSH
IbafloxacinMeSH
Chemical FormulaC15H14FNO3
Average Molecular Weight275.279
Monoisotopic Molecular Weight275.095771478
IUPAC Name7-fluoro-8,12-dimethyl-4-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
Traditional Nameibafloxacin
CAS Registry NumberNot Available
SMILES
CC1CCC2=C(C)C(F)=CC3=C2N1C=C(C(O)=O)C3=O
InChI Identifier
InChI=1S/C15H14FNO3/c1-7-3-4-9-8(2)12(16)5-10-13(9)17(7)6-11(14(10)18)15(19)20/h5-7H,3-4H2,1-2H3,(H,19,20)
InChI KeyDXKRGNXUIRKXNR-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinoline carboxylic acids
Direct ParentQuinoline carboxylic acids
Alternative Parents
Substituents
  • Quinoline-3-carboxylic acid
  • Fluoroquinolone
  • Dihydroquinolone
  • Haloquinoline
  • Dihydroquinoline
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Benzenoid
  • Pyridine
  • Aryl fluoride
  • Aryl halide
  • Vinylogous amide
  • Heteroaromatic compound
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organofluoride
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.91ALOGPS
logP2.93ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)6.14ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.61 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.91 m³·mol⁻¹ChemAxon
Polarizability27.38 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+164.41430932474
DeepCCS[M-H]-162.05630932474
DeepCCS[M-2H]-194.94230932474
DeepCCS[M+Na]+170.50730932474
AllCCS[M+H]+161.932859911
AllCCS[M+H-H2O]+158.232859911
AllCCS[M+NH4]+165.332859911
AllCCS[M+Na]+166.332859911
AllCCS[M-H]-166.432859911
AllCCS[M+Na-2H]-165.932859911
AllCCS[M+HCOO]-165.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IbafloxacinCC1CCC2=C(C)C(F)=CC3=C2N1C=C(C(O)=O)C3=O2956.6Standard polar33892256
IbafloxacinCC1CCC2=C(C)C(F)=CC3=C2N1C=C(C(O)=O)C3=O2171.7Standard non polar33892256
IbafloxacinCC1CCC2=C(C)C(F)=CC3=C2N1C=C(C(O)=O)C3=O2922.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ibafloxacin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bwa-0090000000-79d5aab4693a4d777e032021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ibafloxacin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ibafloxacin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ibafloxacin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibafloxacin 10V, Positive-QTOFsplash10-004i-0090000000-647023c4e2511dda5f932016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibafloxacin 20V, Positive-QTOFsplash10-0560-0090000000-b89e8b3483e5643c60252016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibafloxacin 40V, Positive-QTOFsplash10-03di-0190000000-ded18584f318d2c7044c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibafloxacin 10V, Negative-QTOFsplash10-0089-0090000000-b95032235104192872b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibafloxacin 20V, Negative-QTOFsplash10-001i-0090000000-1e1566908f913f8407702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibafloxacin 40V, Negative-QTOFsplash10-0ik9-0190000000-ae7acced67138994985f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibafloxacin 10V, Positive-QTOFsplash10-004i-0090000000-14fc653e9ad5fc1f91e72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibafloxacin 20V, Positive-QTOFsplash10-0a4i-0090000000-102e3a1dc26b201aa2f92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibafloxacin 40V, Positive-QTOFsplash10-004i-0690000000-5b1ba11e90c419bc79902021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibafloxacin 10V, Negative-QTOFsplash10-00di-0090000000-86269bfc775d52ae451d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibafloxacin 20V, Negative-QTOFsplash10-03di-0090000000-9cb43497544b144920202021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ibafloxacin 40V, Negative-QTOFsplash10-0imi-0790000000-6bd965acd8486532a93e2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID64324
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]