Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22135
Common Name:	Manniflavanone
Systematic Name:	(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
RefMet Name:	Manniflavanone
Synonyms:	[PubChem Synonyms]
Exact Mass:	590.1060 (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:	C30H22O13
InChIKey:	UKRJEVDCOVVSAB-BENTYHEHSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Biflavonoids and polyflavonoids [PK1204]
SMILES:	c1cc(c(cc1[C@@H]1[C@@H](c2c(cc(c3C(=O)[C@@H]([C@@H](c4ccc(c(c4)O)O)Oc23)O)O)O)C(=O)c2c(cc(cc2O1)O)O)O)O
Studies:	Available studies (via RefMet name)

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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