Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68387
Common Name:	Phellamurin
Systematic Name:	(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
RefMet Name:	Phellamurin
Synonyms:	Fellavine; 8-Prenyldihydrokaempferol 7-glucoside; CHEBI:8048 [PubChem Synonyms]
Exact Mass:	518.1788 (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:	C26H30O11
InChIKey:	GRDZTDZJQRPNCN-YIANMRPHSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Flavonoids [C0000334]
ClassyFire subclass:	Flavonoid glycosides [C0001111]
ClassyFire direct parent:	Flavonoid-7-O-glycosides [C0003533]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=CCc1c(cc(c2C(=O)[C@@H]([C@@H](c3ccc(cc3)O)Oc12)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	193876
HMDB ID:	HMDB0031876
KEGG ID:	C09808
EPA CompTox DB:	DTXCID80220749
Plant Metabolite Hub(Pmhub):	MS000198256

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