Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42874
Common Name:	Ciprofloxacin
Systematic Name:	1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
RefMet Name:	Ciprofloxacin
Synonyms:	[PubChem Synonyms]
Exact Mass:	331.1332 (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:	C17H18FN3O3
InChIKey:	MYSWGUAQZAJSOK-UHFFFAOYSA-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]
Massbank MS spectra:	View MS spectra
SMILES:	C1CC1n1cc(c(=O)c2cc(c(cc12)N1CCNCC1)F)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:	2764
CHEBI ID:	100241
HMDB ID:	HMDB0014677
KEGG ID:	C05349
Chemspider ID:	2662
MetaCyc ID:	CPD-12843
EPA CompTox DB:	DTXCID002824
Plant Metabolite Hub(Pmhub):	MS000000720

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	281.02 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.57 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	3.62
Molar Refractivity:	90.55
Fraction sp3 Carbons:	0.41
sp3 Carbons:	7

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