Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69293
Common Name:	Rugosal
Systematic Name:	(4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f]benzofuran-5-one
RefMet Name:	Rugosal
Synonyms:	Rugosal A; AC1L9CQB; C09717 [PubChem Synonyms]
Exact Mass:	266.1518 (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:	C15H22O4
InChIKey:	NTVXLOKDTRVPSZ-FQKPHLNHSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Dioxanes [C0000368]
ClassyFire subclass:	1,2-dioxanes [C0001312]
ClassyFire direct parent:	1,2-dioxanes [C0001312]
SMILES:	CC(C)[C@H]1CC[C@]2(C)C[C@H]3C(=C[C@@H]([C@@]12OO3)O)C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442391
KEGG ID:	C09717
EPA CompTox DB:	DTXCID50964305
Plant Metabolite Hub(Pmhub):	MS000020964

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