Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69488
Common Name:	Zinnimidine
Systematic Name:	4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)isoindolin-1-one
RefMet Name:	Zinnimidine
Synonyms:	AC1L9DKE; C10626 [PubChem Synonyms]
Exact Mass:	261.1365 (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:	C15H19NO3
InChIKey:	DSOITGJEUKHAJN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isoindoles and derivatives [C0001819]
ClassyFire subclass:	Isoindolines [C0002496]
ClassyFire direct parent:	Isoindolones [C0001820]
SMILES:	CC(=CCOc1cc2c(CNC2=O)c(c1C)OC)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442878
KEGG ID:	C10626
Natural Products Atlas ID:	NP000555
EPA CompTox DB:	DTXCID90283082
Plant Metabolite Hub(Pmhub):	MS000021791

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