Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206780
Common Name:	Desmethylnaproxen sulfate
Systematic Name:	(2S)-2-(6-sulfooxy-2-naphthyl)propanoic acid
RefMet Name:	Desmethylnaproxen sulfate
Synonyms:	Desmethylnaproxen-6-O-sulfate [PubChem Synonyms]
Exact Mass:	296.0355 (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:	C13H12O6S
InChIKey:	BNKMSCMOWGCUOF-QMMMGPOBSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Naphthalenes
ClassyFire direct parent:	Naphthalenes
SMILES:	C[C@@H](c1ccc2cc(ccc2c1)OS(=O)(=O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	184679
CHEBI ID:	133458
HMDB ID:	HMDB0242129
Chemspider ID:	160559

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