Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46121
Common Name:	Safrole
Systematic Name:	5-(prop-2-en-1-yl)-2H-1,3-benzodioxole
RefMet Name:	Safrole
Synonyms:	[PubChem Synonyms]
Exact Mass:	162.0681 (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:	C10H10O2
InChIKey:	ZMQAAUBTXCXRIC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzodioxoles [C0000296]
ClassyFire subclass:	Benzodioxoles [C0000296]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	C=CCc1ccc2c(c1)OCO2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5144
HMDB ID:	HMDB0033591
KEGG ID:	C10490
Chemspider ID:	13848731
EPA CompTox DB:	DTXCID601254
Plant Metabolite Hub(Pmhub):	MS000003744

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