Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70874
Common Name:	Scorpioidin
Systematic Name:	methyl (3aR,5Z,9E,11aS)-10-methyl-3-methylene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-carboxylate
RefMet Name:	Scorpioidin
Synonyms:	C09548 [PubChem Synonyms]
Exact Mass:	276.1362 (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:	C16H20O4
InChIKey:	OXZSJXCNOUZXAQ-SOVPUBKQSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C/C/1=C\CC/C(=C/C[C@@H]2C(=C)C(=O)O[C@H]2C1)/C(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11953939
KEGG ID:	C09548
EPA CompTox DB:	DTXCID601076779
Plant Metabolite Hub(Pmhub):	MS000020816

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