Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46463
Common Name:	5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one
Systematic Name:	4-methoxy-6-[(E)-2-phenylethenyl]-2H-pyran-2-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	228.0786 (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:	C14H12O3
InChIKey:	DKKJNZYHGRUXBS-BQYQJAHWSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Kavalactones
ClassyFire subclass:	Kavalactones
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	COc1cc(/C=C/c2ccccc2)oc(=O)c1
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	5273621
HMDB ID:	HMDB0034270
KEGG ID:	C09925
Chemspider ID:	4438012
Plant Metabolite Hub(Pmhub):	MS000013069

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.