Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	26092
Common Name:	Chrysosplenetin
Systematic Name:	5,4'-Dihydroxy-3,6,7,3'-tetramethoxyflavone
RefMet Name:	Chrysosplenetin
Synonyms:	Quercetagetin 3,6,7,3'-tetramethyl ether [PubChem Synonyms]
Exact Mass:	374.1002 (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:	C19H18O8
InChIKey:	NBVTYGIYKCPHQN-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(ccc1O)c1c(c(=O)c2c(cc(c(c2O)OC)OC)o1)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281608
LIPID MAPS ID:	LMPK12113009
CHEBI ID:	3689
HMDB ID:	HMDB0250217
KEGG ID:	C10030
MetaCyc ID:	CPD-10529
NP-MRD ID(NMR):	NP0043855
Plant Metabolite Hub(Pmhub):	MS000021230

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