Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69704
Common Name:	Grepafloxacin glucuronide
Systematic Name:	(2S,3S,4S,5R,6S)-6-[1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carbonyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
RefMet Name:	Grepafloxacin glucuronide
Synonyms:	CHEMBL2074711; Grepafloxacin 3-glucuronide; AC1L9EE2; C11597 [PubChem Synonyms]
Exact Mass:	535.1966 (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:	C25H30FN3O9
InChIKey:	XFRNDEMKHRYQIZ-NWHISXNDSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	O-glucuronides
SMILES:	CC1CN(CCN1)c1cc2c(c(C)c1F)c(=O)c(cn2C1CC1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443296
CHEBI ID:	5544
KEGG ID:	C11597
Plant Metabolite Hub(Pmhub):	MS000022432

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.