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
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Biphenyls and derivatives
ClassyFire direct parent:	Biphenyls and derivatives
Massbank 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
CHEBI ID:	6643
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
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.