Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71891
Common Name:	(2S)-2-(6-hydroxy-2-naphthyl)propionic acid
Systematic Name:	(2S)-2-(6-hydroxy-2-naphthyl)propionic acid
RefMet Name:	O-Desmethylnaproxen
Synonyms:	[PubChem Synonyms]
Exact Mass:	216.0790 (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:	C13H12O3
InChIKey:	XWJUDDGELKXYNO-QMMMGPOBSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthols and derivatives [C0002441]
ClassyFire direct parent:	Naphthols and derivatives [C0002441]
SMILES:	C[C@@H](c1ccc2cc(ccc2c1)O)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:	13393711
HMDB ID:	HMDB0013989
Plant Metabolite Hub(Pmhub):	MS000004651

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