Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69335
Common Name:	Megastachine
Systematic Name:	(6S)-3,6-dimethyl-6,7-dihydro-5H-benzofuran-4-one
RefMet Name:	Megastachine
Synonyms:	AC1L9CXN; C09888 [PubChem Synonyms]
Exact Mass:	331.2147 (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:	C20H29NO3
InChIKey:	PONWUQDRLFXKSM-NHAMHJSFSA-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]2C3C([C@H]4CCCN5CCC[C@]24C5=C1)[C@H]([C@@H](C)O)C(=O)O3
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701392
CHEBI ID:	6721
KEGG ID:	C09888
EPA CompTox DB:	DTXCID00964330
Plant Metabolite Hub(Pmhub):	MS000021111

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