Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	64673
Common Name:	(+)-lyoniresinol-3-alpha-O-beta-D-glucopyranoside
Systematic Name:	[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl beta-D-glucopyranoside
Synonyms:	(+)-lyoniresinol 9'-O-beta-D-glucopyranoside; pteleifoside G [PubChem Synonyms]
Exact Mass:	582.2312 (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:	C28H38O13
InChIKey:	PQQRNPDHSJDAGV-HQSXISOASA-N
ClassyFire superclass:	Lignans, neolignans and related compounds
ClassyFire class:	Lignan glycosides
ClassyFire subclass:	Lignan glycosides
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	COc1cc(cc(c1O)OC)[C@@H]1[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)[C@@H](Cc2cc(c(c(c12)OC)O)OC)CO
Studies:	-

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PubChem CID:	10483388
CHEBI ID:	66606

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.