Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70226
Common Name:	Synaptolepis factor K1
Systematic Name:	(3E,3aR,8S,8bS)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
RefMet Name:	Synaptolepis factor K1
Synonyms:	C09192 [PubChem Synonyms]
Exact Mass:	614.3819 (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:	C36H54O8
InChIKey:	WMCDWPXXDIUVBI-CPPPOWOWSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C20 isoprenoids
SMILES:	C=C(C)[C@]12C[C@@H](C)[C@@]34[C@@H]5[C@H]1OC(/C=CCCCCCCCCCCCCC[C@H]1[C@H](C)C(=O)[C@](C31)([C@@H]([C@]1(CO)[C@H]5O1)O)O)(O2)O4
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701522
CHEBI ID:	9377
KEGG ID:	C09192
Plant Metabolite Hub(Pmhub):	MS000020526

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