Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52572
Common Name:	1-naphthaldehyde
Systematic Name:	naphthalene-1-carbaldehyde
RefMet Name:	1-Naphthaldehyde
Synonyms:	1-Naphthalenecarboxaldehyde; alpha-naphthal; alphaalpha-naphthaldehyde [PubChem Synonyms]
Exact Mass:	156.0575 (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:	C11H8O
InChIKey:	SQAINHDHICKHLX-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)cccc2C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6195
CHEBI ID:	52367
HMDB ID:	HMDB0060325
BMRB ID:	bmse000532
MetaCyc ID:	CPD-7614
NP-MRD ID(NMR):	NP0002777
Plant Metabolite Hub(Pmhub):	MS000023495

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