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
ClassyFire direct parent:	Lignans, neolignans and related compounds
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
CHEBI ID:	9723
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.