Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53433
Common Name:	Silychristin
Systematic Name:	(2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-4H-chromen-4-one
RefMet Name:	Silychristin
Synonyms:	Silychristin [PubChem Synonyms]
Exact Mass:	482.1213 (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:	C25H22O10
InChIKey:	BMLIIPOXVWESJG-LMBCONBSSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	2-arylbenzofuran flavonoids [C0003405]
ClassyFire subclass:	2-arylbenzofuran flavonoids [C0003405]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	COc1cc(ccc1O)[C@H]1[C@H](CO)c2cc(cc(c2O1)O)[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	441764
LIPID MAPS ID:	LMPK12140717
CHEBI ID:	9143
HMDB ID:	HMDB0033953
KEGG ID:	C08717
Plant Metabolite Hub(Pmhub):	MS000010476

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