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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:52:55 UTC
Update Date2022-03-07 02:57:14 UTC
HMDB IDHMDB0042009
Secondary Accession Numbers
  • HMDB42009
Metabolite Identification
Common NameRufloxacin
DescriptionRufloxacin, also known as MF 934 or qari, 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 Rufloxacin.
Structure
Data?1563863722
Synonyms
ValueSource
MF 934HMDB
QariHMDB
9-Fluoro-10-(N-(4'-methyl)piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido(1,2,3De)-1,4-benzothiazine-6-carboxylic acidHMDB
Rufloxacin hydrobromideHMDB
Rufloxacin monohydrochlorideHMDB
Rufloxacin hydrochlorideHMDB
Rufloxacin monohydrobromideHMDB
Chemical FormulaC17H18FN3O3S
Average Molecular Weight363.407
Monoisotopic Molecular Weight363.105290352
IUPAC Name7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
Traditional Namerufloxacin
CAS Registry Number101363-10-4
SMILES
CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN3CCSC1=C23)C(O)=O
InChI Identifier
InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)
InChI KeyNJCJBUHJQLFDSW-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
  • N-arylpiperazine
  • Aminoquinoline
  • Haloquinoline
  • Dihydroquinolone
  • Benzothiazine
  • Dihydroquinoline
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Aryl thioether
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Alkylarylthioether
  • N-methylpiperazine
  • N-alkylpiperazine
  • Para-thiazine
  • Aryl fluoride
  • Aryl halide
  • 1,4-diazinane
  • Piperazine
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Amino acid
  • Thioether
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic oxygen compound
  • Amine
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
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
Water Solubility0.96 g/LALOGPS
logP0.13ALOGPS
logP0.83ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)5.4ChemAxon
pKa (Strongest Basic)6.09ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity97.02 m³·mol⁻¹ChemAxon
Polarizability36.42 ųChemAxon
Number of Rings4ChemAxon
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-2H]-214.28430932474
DeepCCS[M+Na]+189.51130932474
AllCCS[M+H]+180.732859911
AllCCS[M+H-H2O]+177.832859911
AllCCS[M+NH4]+183.332859911
AllCCS[M+Na]+184.132859911
AllCCS[M-H]-183.332859911
AllCCS[M+Na-2H]-182.932859911
AllCCS[M+HCOO]-182.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RufloxacinCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN3CCSC1=C23)C(O)=O3691.5Standard polar33892256
RufloxacinCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN3CCSC1=C23)C(O)=O2672.5Standard non polar33892256
RufloxacinCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN3CCSC1=C23)C(O)=O3695.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Rufloxacin,1TMS,isomer #1CN1CCN(C2=C(F)C=C3C(=O)C(C(=O)O[Si](C)(C)C)=CN4CCSC2=C34)CC13135.3Semi standard non polar33892256
Rufloxacin,1TBDMS,isomer #1CN1CCN(C2=C(F)C=C3C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=CN4CCSC2=C34)CC13332.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Rufloxacin GC-MS (Non-derivatized) - 70eV, Positivesplash10-052b-2029000000-57eac386d480df63c7172017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rufloxacin GC-MS (1 TMS) - 70eV, Positivesplash10-00di-6009600000-ec96ff579ecadc63128e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rufloxacin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rufloxacin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Rufloxacin , positive-QTOFsplash10-03k9-0169000000-0ec29246738d7398bc4e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Rufloxacin 35V, Positive-QTOFsplash10-0229-0039000000-01f368d90975155776972021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rufloxacin 10V, Positive-QTOFsplash10-03di-0009000000-c9307a8bb36dccc0c1182017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rufloxacin 20V, Positive-QTOFsplash10-0292-0009000000-2cbeee61c1b12a5475f12017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rufloxacin 40V, Positive-QTOFsplash10-08mi-4093000000-3581a5693d6400606b212017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rufloxacin 10V, Negative-QTOFsplash10-02t9-0019000000-7e370abfafbf7d7344642017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rufloxacin 20V, Negative-QTOFsplash10-014i-2069000000-614ca1411841a464c64e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rufloxacin 40V, Negative-QTOFsplash10-0a4i-9000000000-12199eb7e10ad9d08a912017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rufloxacin 10V, Positive-QTOFsplash10-03di-0009000000-1aace52390b399893dfb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rufloxacin 20V, Positive-QTOFsplash10-0002-0009000000-744d551bacb4df7699632021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rufloxacin 40V, Positive-QTOFsplash10-004j-0095000000-b96185ce75bd5f6803ba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rufloxacin 10V, Negative-QTOFsplash10-03xr-0009000000-a041b8a23b2322754e252021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rufloxacin 20V, Negative-QTOFsplash10-02t9-0019000000-0de36818973ef89799c92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rufloxacin 40V, Negative-QTOFsplash10-03e9-0196000000-342479ce2df35a3869162021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13772
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID52489
KEGG Compound IDC11240
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRufloxacin
METLIN IDNot Available
PubChem Compound58258
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 ReferencesNot Available