Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54953
Common Name:	2,6-dimethylnaphthalene
Systematic Name:	2,6-dimethylnaphthalene
RefMet Name:	2,6-Dimethylnaphthalene
Synonyms:	2,6-DMN; 2,6-Dimethylnaphthalene [PubChem Synonyms]
Exact Mass:	156.0939 (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:	C12H12
InChIKey:	YGYNBBAUIYTWBF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Naphthalenes
ClassyFire subclass:	Naphthalenes
ClassyFire direct parent:	Aromatic homopolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	Cc1ccc2cc(C)ccc2c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11387
CHEBI ID:	34251
HMDB ID:	HMDB0059764
EPA CompTox DB:	DTXCID309187
Plant Metabolite Hub(Pmhub):	MS000023651

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.