Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68230
Common Name:	Isokadsuranin
Systematic Name:	[(1S)-1-(4-hydroxy-1-methoxy-5,8-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] acetate
Synonyms:	Deoxygomisin A; ( )-Schisandrin B; (+)-gamma-Schizandrin; AC1L4JAK [PubChem Synonyms]
Exact Mass:	400.1886 (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:	C23H28O6
InChIKey:	RTZKSTLPRTWFEV-OLZOCXBDSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Tannins [C0000238]
ClassyFire subclass:	Hydrolyzable tannins [C0001710]
ClassyFire direct parent:	Hydrolyzable tannins [C0001710]
SMILES:	C[C@@H]1Cc2cc(c(c(c2c2c(C[C@@H]1C)cc1c(c2OC)OCO1)OC)OC)OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	158103
KEGG ID:	C10555
Plant Metabolite Hub(Pmhub):	MS000010992
PhytoHub ID:	PHUB002682

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