Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67872
Common Name:	Magnolol
Systematic Name:	4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol
RefMet Name:	Magnolol
Synonyms:	2,2'-Bichavicol; 5,5'-Diallyl-2,2'-dihydroxybiphenyl; 5,5'-Diallyl-2,2'-biphenyldiol; NSC 293099 [PubChem Synonyms]
Exact Mass:	266.1307 (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:	C18H18O2
InChIKey:	VVOAZFWZEDHOOU-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Biphenyls and derivatives [C0000041]
ClassyFire direct parent:	Biphenyls and derivatives [C0000041]
MoNA MS spectra:	View MS spectra
SMILES:	C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	72300
HMDB ID:	HMDB0254305
KEGG ID:	C10651
EPA CompTox DB:	DTXCID8024076
Plant Metabolite Hub(Pmhub):	MS000004073

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