Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69050
Common Name:	2-(2-Phenylethyl)chromone
Systematic Name:	2-(2-phenylethyl)chromen-4-one
RefMet Name:	2-(2-Phenylethyl)chromone
Synonyms:	Chromone, 2-(2-phenylethyl); Flindersiachromone; flidersiachromone; 2-phenethylchromen-4-one [PubChem Synonyms]
Exact Mass:	250.0994 (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:	C17H14O2
InChIKey:	VNZNWFQJBFLELF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzopyrans [C0000123]
ClassyFire subclass:	1-benzopyrans [C0003410]
ClassyFire direct parent:	Chromones [C0000144]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)CCc1cc(=O)c2ccccc2o1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441964
CHEBI ID:	5092
KEGG ID:	C09007
EPA CompTox DB:	DTXCID20133309
Plant Metabolite Hub(Pmhub):	MS000020376

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