Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44524
Common Name:	Dillapiol
Systematic Name:	4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
RefMet Name:	Dillapiol
Synonyms:	[PubChem Synonyms]
Exact Mass:	222.0892 (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:	C12H14O4
InChIKey:	LIKYNOPXHGPMIH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzodioxoles [C0000296]
ClassyFire subclass:	Benzodioxoles [C0000296]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C=CCc1cc2c(c(c1OC)OC)OCO2
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	10231
CHEBI ID:	70453
HMDB ID:	HMDB0030725
KEGG ID:	C10449
Chemspider ID:	9814
Plant Metabolite Hub(Pmhub):	MS000021645
PhytoHub ID:	PHUB001676

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