Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46553
Common Name:	Neocnidilide
Systematic Name:	3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one
RefMet Name:	Neocnidilide
Synonyms:	[PubChem Synonyms]
Exact Mass:	194.1307 (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:	C12H18O2
InChIKey:	UPJFTVFLSIQQAV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isobenzofurans [C0003408]
ClassyFire subclass:	Isobenzofurans [C0003408]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	CCCCC1C2CCCC=C2C(=O)O1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5018391
CHEBI ID:	167849
HMDB ID:	HMDB0034450
KEGG ID:	C17002
Chemspider ID:	4197506
EPA CompTox DB:	DTXCID50220296
Plant Metabolite Hub(Pmhub):	MS000004186

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