Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	25060
Common Name:	Lilaline
Systematic Name:	3-methyl-5-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]pyrrolidin-2-one
RefMet Name:	Lilaline
Synonyms:	[PubChem Synonyms]
Exact Mass:	383.1005 (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:	C20H17NO7
InChIKey:	YDCRQLJCXBNURP-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	CC1CC(c2c(cc(c3c(=O)c(c(c4ccc(cc4)O)oc23)O)O)O)NC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281826
LIPID MAPS ID:	LMPK12111977
CHEBI ID:	6461
KEGG ID:	C10602
EPA CompTox DB:	DTXCID301321389
Plant Metabolite Hub(Pmhub):	MS000021767

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