Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46913
Common Name:	Norambreinolide
Systematic Name:	3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan-2-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	250.1933 (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:	C16H26O2
InChIKey:	IMKJGXCIJJXALX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Naphthofurans [C0001634]
ClassyFire subclass:	Naphthofurans [C0001634]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CC1(C)CCCC2(C)C1CCC1(C)C2CC(=O)O1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	61129
HMDB ID:	HMDB0035293
Chemspider ID:	55077
Plant Metabolite Hub(Pmhub):	MS000065090

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