Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204385
Common Name:	Apigenin 7-(6''-malonylapiosylglucoside)
Systematic Name:	3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydrofuran-2-yl]methoxy]-3-oxo-propanoic acid
RefMet Name:	Apigenin 7-(6''-malonylapiosyl-glucoside)
Synonyms:	Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) [PubChem Synonyms]
Exact Mass:	650.1483 (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:	C29H30O17
InChIKey:	CWXBFJLEJGCTRB-PMUUMJNOSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Flavonoids
ClassyFire subclass:	Flavonoid glycosides
ClassyFire direct parent:	Flavonoid-7-O-glycosides
SMILES:	c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O2)O)O)O1)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	157009731
HMDB ID:	HMDB0301683
PhytoHub ID:	PHUB000863

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