Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68306
Common Name:	Shihunine
Systematic Name:	1'-methylspiro[isobenzofuran-3,2'-pyrrolidine]-1-one
RefMet Name:	Shihunine
Synonyms:	1'-methyl-3h-spiro[2-benzofuran-1,2'-pyrrolidin]-3-one; Shihunin; AC1L52WC; AC1Q6HM4 [PubChem Synonyms]
Exact Mass:	203.0946 (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:	C12H13NO2
InChIKey:	YWAAZZCPWLHJAN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzofurans [C0000301]
ClassyFire subclass:	Benzofuranones [C0001578]
ClassyFire direct parent:	Benzofuranones [C0001578]
SMILES:	CN1CCCC21c1ccccc1C(=O)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	168974
KEGG ID:	C10615
Plant Metabolite Hub(Pmhub):	MS000021780

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