Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68407
Common Name:	Mesembrenone
Systematic Name:	(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
RefMet Name:	Mesembrenone
Synonyms:	(+)-Mesembrenone; SureCN226088; C09223; AC1L50EL [PubChem Synonyms]
Exact Mass:	287.1521 (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:	C17H21NO3
InChIKey:	HDNHBCSWFYFPAN-IRXDYDNUSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrrolidines [C0000218]
ClassyFire subclass:	Phenylpyrrolidines [C0002336]
ClassyFire direct parent:	Phenylpyrrolidines [C0002336]
SMILES:	COc1ccc(cc1OC)[C@@]12CCN(C)[C@@H]1CC(=O)C=C2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	216272
CHEBI ID:	6777
KEGG ID:	C09223
Plant Metabolite Hub(Pmhub):	MS000020550

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