Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69456
Common Name:	Trifolirhizin
Systematic Name:	(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(4-allylphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol
RefMet Name:	Trifolirhizin
Synonyms:	(-)-Maackiain 3-O-glucoside; trifolrhizin; AC1L9DGT; CHEMBL454878; STOCK1N-04262 [PubChem Synonyms]
Exact Mass:	446.1213 (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:	C22H22O10
InChIKey:	VGSYCWGXBYZLLE-NMUVQDPCSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Pterocarpans
Massbank MS spectra:	View MS spectra
SMILES:	c1cc2c(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OCC1c3cc4c(cc3OC21)OCO4
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5319151
CHEBI ID:	9714
HMDB ID:	HMDB0036630
KEGG ID:	C10538
Plant Metabolite Hub(Pmhub):	MS000010310

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