Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47364
Common Name:	Macelignan
Systematic Name:	4-[4-(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	328.1675 (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:	C20H24O4
InChIKey:	QDDILOVMGWUNGD-UHFFFAOYSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds [C0001392]
ClassyFire class:	Dibenzylbutane lignans [C0001969]
ClassyFire subclass:	Dibenzylbutane lignans [C0001969]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC(Cc1ccc(c(c1)OC)O)C(C)Cc1ccc2c(c1)OCO2
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13844304
HMDB ID:	HMDB0036459
Chemspider ID:	22370206
EPA CompTox DB:	DTXCID60213412
Plant Metabolite Hub(Pmhub):	MS000004954

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