Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70871
Common Name:	Melampodinin
Systematic Name:	[(3aS,4S,6E,9S,10Z,11aR)-9-acetoxy-5-hydroxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
RefMet Name:	Melampodinin
Synonyms:	C09501 [PubChem Synonyms]
Exact Mass:	522.1737 (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:	C25H30O12
InChIKey:	MMVDOOAKJHDAMB-FINAXWQVSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C/C/1=C\[C@@H]2[C@H](C(=C)C(=O)O2)[C@@H]([C@H](/C(=C\[C@@H]2[C@H]1O2)/C(=O)OC)OC(=O)C)OC(=O)[C@@](C)([C@H](C)OC(=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:	11953936
KEGG ID:	C09501
Plant Metabolite Hub(Pmhub):	MS000020775

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