Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68117
Common Name:	Obacunone
Systematic Name:	2-isopropenyl-5-methyl-furo[3,2-f]benzofuran-4,8-dione
RefMet Name:	Obacunone
Synonyms:	Obacunoic acid, eta-lactone; AI3-37934 [PubChem Synonyms]
Exact Mass:	454.1992 (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:	C26H30O7
InChIKey:	MAYJEFRPIKEYBL-OASIGRBWSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC1(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5[C@]34O5)[C@@]2(C)C=CC(=O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	119041
HMDB ID:	HMDB0035858
KEGG ID:	C08775
Plant Metabolite Hub(Pmhub):	MS000002831

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