Metabolomics Structure Database

 
MW REGNO: 70939
Common Name:Bebeerine
Systematic Name:(9R,10R)-9,10-dihydroxyoctadecanoic acid
RefMet Name:Bebeerine
Synonyms:(+)-Bebeerine; SureCN158943; C09352 [PubChem Synonyms]
Exact Mass:
594.2730 (neutral)    Calculate m/z:
Formula:C36H38N2O6
InChIKey:NGZXDRGWBULKFA-NSOVKSMOSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Ethers [C0000254]
ClassyFire direct parent:Diarylethers [C0002463]
SMILES:CN1CCc2cc(OC)c(O)c3Oc4ccc(C[C@@H]5c6cc(Oc7cc(C[C@@H]1c23)ccc7O)c(cc6CCN5C)OC)cc4
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:12300019
CHEBI ID:11
KEGG ID:C09352
Plant Metabolite Hub(Pmhub):MS000021333

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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