Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	26655
Common Name:	Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)
Systematic Name:	3,4,2',3',4'-Pentahydroxy-4-methoxychalcone 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)
Synonyms:	[PubChem Synonyms]
Exact Mass:	668.1741 (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:	C33H32O15
InChIKey:	CXLJITRXRSNEQL-LJGLFGHZSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Chalcones and dihydrochalcones [PK1212]
SMILES:	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2ccc(C(=O)/C=C/c3ccc(c(c3)O)OC)c(c2O)O)O1)OC(=O)/C=C/c1ccc(c(c1)O)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42607579
LIPID MAPS ID:	LMPK12120179
Plant Metabolite Hub(Pmhub):	MS000100263

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