Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37936
Common Name:	Levofloxacin
Systematic Name:	(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
RefMet Name:	Ofloxacin
Synonyms:	[PubChem Synonyms]
Exact Mass:	361.1438 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C18H20FN3O4
InChIKey:	GSDSWSVVBLHKDQ-JTQLQIEISA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Quinoline carboxylic acids [C0002552]
ClassyFire direct parent:	Quinoline carboxylic acids [C0002552]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@H]1COc2c3c(cc(c2N2CCN(C)CC2)F)c(=O)c(cn13)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	149096
CHEBI ID:	63598
HMDB ID:	HMDB0001929
KEGG ID:	C07660
Chemspider ID:	131410
EPA CompTox DB:	DTXCID1021085
Plant Metabolite Hub(Pmhub):	MS000000401

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y