Metabolomics Structure Database

 
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:
Formula:C25H36O10
InChIKey:LZKVXMYVBSNXER-YZPKDWIXSA-N
LIPID MAPS Category:Prenol Lipids
LIPID MAPS mainclass:Isoprenoids
LIPID MAPS subclass:C30 isoprenoids
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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External database links:

PubChem CID:441794
CHEBI ID:5370
HMDB ID:HMDB0035626
KEGG ID:C08760
Plant Metabolite Hub(Pmhub):MS000020167

Calculated physicochemical properties (?):

Heavy Atoms: 35  
Rings: 5  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 459.24 Å3 molecule-1  
Toplogical Polar Sufrace Area: 167.12 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 10  
logP: 1.93  
Molar Refractivity: 122.22  
Fraction sp3 Carbons: 0.84  
sp3 Carbons: 21  

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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