Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206781
Common Name:	Sulfociprofloxacin
Systematic Name:	1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)quinoline-3-carboxylic acid
RefMet Name:	Sulfociprofloxacin
Synonyms:	Ciprofloxacin Piperazinyl-N4-sulfate; 4-Sulfociprofloxacin [PubChem Synonyms]
Exact Mass:	411.0900 (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:	C17H18FN3O6S
InChIKey:	SDLYZOYQWKDWJG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Quinolines and derivatives
ClassyFire subclass:	Quinoline carboxylic acids
ClassyFire direct parent:	Quinoline carboxylic acids
SMILES:	C1CC1n1cc(c(=O)c2cc(c(cc12)N1CCN(CC1)S(=O)(=O)O)F)C(=O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	128781
CHEBI ID:	192798
HMDB ID:	HMDB0242136
Chemspider ID:	114121

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.