Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68307
Common Name:	Trilobine
Systematic Name:	1'-methylspiro[isobenzofuran-3,2'-pyrrolidine]-1-one
RefMet Name:	Trilobine
Synonyms:	6',7-epoxy-6,12'-dimethoxy-2'methyl-1'a-oxyacanthan; (+)-N-methyltelobine; AC1Q58FG; SureCN2980757; AC1L52Y0 [PubChem Synonyms]
Exact Mass:	562.2468 (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:	C35H34N2O5
InChIKey:	XZAXGQMTBGFTFE-GEVKEYJPSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds [C0001392]
ClassyFire direct parent:	Lignans, neolignans and related compounds [C0001392]
SMILES:	CN1CCc2cc3c4cc2[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)CC1c2c(CCN1)cc(c(c2O4)O3)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701115
KEGG ID:	C09669
Plant Metabolite Hub(Pmhub):	MS000020920

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