Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69331
Common Name:	Lycocernuine
Systematic Name:	(6S)-3,6-dimethyl-6,7-dihydro-5H-benzofuran-4-one
RefMet Name:	Lycocernuine
Synonyms:	AC1L9CWZ; C09874 [PubChem Synonyms]
Exact Mass:	278.1994 (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:	C16H26N2O2
InChIKey:	IPJWEZOVCXECOG-HTYPPHOASA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolizidines [C0000221]
ClassyFire subclass:	Quinolizidines [C0000221]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C[C@@H]1CC2CC3CCCC(=O)N3[C@H]3CC[C@H]([C@@H](C1)N23)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701388
KEGG ID:	C09874
EPA CompTox DB:	DTXCID70964327
Plant Metabolite Hub(Pmhub):	MS000021098

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