Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	24241
Common Name:	Phyllospadine
Systematic Name:	5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(1-methylpyrrolidin-2-yl)chromen-4-one
RefMet Name:	Phyllospadine
Synonyms:	[PubChem Synonyms]
Exact Mass:	383.1369 (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:	C21H21NO6
InChIKey:	MHPSUMPGWBYSSV-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	CN1CCCC1c1c(c(c(c2c(=O)cc(c3ccc(cc3)O)oc12)O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442868
LIPID MAPS ID:	LMPK12111158
CHEBI ID:	8182
KEGG ID:	C10609
EPA CompTox DB:	DTXCID90964425
Plant Metabolite Hub(Pmhub):	MS000021774

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