Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68332
Common Name:	Oblongolide
Systematic Name:	(3aS,5aR,7S,9aS,9bR)-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g]isobenzofuran-1-one
RefMet Name:	Oblongolide
Synonyms:	Oblongolide A; AC1L428C; CHEMBL1077021; C09519 [PubChem Synonyms]
Exact Mass:	220.1463 (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:	C14H20O2
InChIKey:	ZSRQNNNSHRCNQE-HNRZYHPDSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Naphthofurans [C0001634]
ClassyFire subclass:	Naphthofurans [C0001634]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C[C@H]1CC[C@H]2[C@@H](C=C[C@@H]3COC(=O)[C@]23C)C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	176630
CHEBI ID:	7715
KEGG ID:	C09519
Plant Metabolite Hub(Pmhub):	MS000020793

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