Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68943
Common Name:	Glaucarubin
Systematic Name:	4,6,7,8-tetramethoxydibenzofuran-3-ol
RefMet Name:	Glaucarubin
Synonyms:	Simarubaceae; Glarubin; Glaumeba; GLAUCARUBINE; MLS002638406 [PubChem Synonyms]
Exact Mass:	496.2308 (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:	C25H36O10
InChIKey:	LZKVXMYVBSNXER-YZPKDWIXSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC[C@@](C)(C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@H]([C@]3([C@@H]4[C@]5(C)[C@@H](C[C@H]([C@@]24CO3)OC1=O)C(=C[C@@H]([C@H]5O)O)C)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441794
HMDB ID:	HMDB0035626
KEGG ID:	C08760
Plant Metabolite Hub(Pmhub):	MS000020167

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