Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69332
Common Name:	Lycoflexine
Systematic Name:	(6S)-3,6-dimethyl-6,7-dihydro-5H-benzofuran-4-one
RefMet Name:	Lycoflexine
Synonyms:	AC1L9CXB; C09879 [PubChem Synonyms]
Exact Mass:	275.1885 (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:	C17H25NO2
InChIKey:	SJIMDGIDDDGXLI-OSRSDYAFSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azaspirodecane derivatives [C0000130]
ClassyFire subclass:	Azaspirodecane derivatives [C0000130]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C[C@@H]1C[C@H]2CC(=O)[C@]34CCCN(CCC[C@]24C(=O)C1)C3
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442486
KEGG ID:	C09879
EPA CompTox DB:	DTXCID30964328
Plant Metabolite Hub(Pmhub):	MS000021103

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