Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42620
Common Name:	Moxifloxacin
Systematic Name:	7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
RefMet Name:	Moxifloxacin
Synonyms:	[PubChem Synonyms]
Exact Mass:	401.1751 (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:	C21H24FN3O4
InChIKey:	FABPRXSRWADJSP-MEDUHNTESA-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]
SMILES:	COc1c2c(cc(c1N1C[C@@H]3CCCN[C@@H]3C1)F)c(=O)c(cn2C1CC1)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:	152946
CHEBI ID:	63611
HMDB ID:	HMDB0014363
KEGG ID:	C07663
Chemspider ID:	134802
EPA CompTox DB:	DTXCID70197113
Plant Metabolite Hub(Pmhub):	MS000003489

Calculated physicochemical properties (?):

Heavy Atoms:	29
Rings:	5
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	346.65 Å3 molecule-1
Toplogical Polar Sufrace Area:	83.80 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	4.41
Molar Refractivity:	108.77
Fraction sp3 Carbons:	0.52
sp3 Carbons:	11

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