Metabolomics Structure Database

 
MW REGNO: 144220
Common Name:Salannin
Systematic Name:[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
RefMet Name:Salannin
Synonyms: [PubChem Synonyms]
Exact Mass:
596.2985 (neutral)    Calculate m/z:
Formula:C34H44O9
InChIKey:CJHBVBNPNXOWBA-REXVOHEDSA-N
LIPID MAPS Category:Prenol Lipids
LIPID MAPS mainclass:Isoprenoids
LIPID MAPS subclass:C30 isoprenoids
SMILES:COC(=O)C[C@@H]1[C@]2(C)[C@@H](O[C@H]3C[C@H](c4cocc4)C(C)=C23)[C@H]2OC[C@]3(C)[C@@H]2[C@@]1(C)[C@@H](C[C@@H]3OC(C)=O)OC(=O)/C(/C)=C/C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:6437066
CHEBI ID:67309
HMDB ID:HMDB0257456
EPA CompTox DB:DTXCID00811254
Plant Metabolite Hub(Pmhub):MS000020185

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

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