Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68104
Common Name:	Encecalin
Systematic Name:	1-(7-methoxy-2,2-dimethyl-chromen-6-yl)ethanone
RefMet Name:	Encecalin
Synonyms:	1-(7-methoxy-2,2-dimethyl-2h-chromen-6-yl)ethanone; Encecalin (methyleupatoriochromene); AC1L3FTK; AC1Q5GA2 [PubChem Synonyms]
Exact Mass:	232.1099 (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:	C14H16O3
InChIKey:	WXVLCNREBFDEKS-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzopyrans [C0000123]
ClassyFire subclass:	1-benzopyrans [C0003410]
ClassyFire direct parent:	2,2-dimethyl-1-benzopyrans [C0003522]
SMILES:	CC(=O)c1cc2C=CC(C)(C)Oc2cc1OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	114703
CHEBI ID:	4789
KEGG ID:	C09005
Plant Metabolite Hub(Pmhub):	MS000011217

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