Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68060
Common Name:	Eupatoriochromene
Systematic Name:	1-(7-hydroxy-2,2-dimethyl-chromen-6-yl)ethanone
RefMet Name:	Eupatoriochromene
Synonyms:	1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethanone; Ethanone, 1-(7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-; 7-demethylencecalin [PubChem Synonyms]
Exact Mass:	218.0943 (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:	C13H14O3
InChIKey:	SVUVYHFYZBCYRF-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)Oc2cc1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	100768
CHEBI ID:	4936
KEGG ID:	C09006
Plant Metabolite Hub(Pmhub):	MS000020375

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