Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45700
Common Name:	1-Naphthaleneacetic acid
Systematic Name:	2-(naphthalen-1-yl)acetic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	186.0681 (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:	C12H10O2
InChIKey:	PRPINYUDVPFIRX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthalenes [C0000023]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)cccc2CC(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6862
CHEBI ID:	32918
HMDB ID:	HMDB0032708
KEGG ID:	C13014
Chemspider ID:	6601
EPA CompTox DB:	DTXCID60915
Plant Metabolite Hub(Pmhub):	MS000001868

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