Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68937
Common Name:	Bruceine D
Systematic Name:	4,6,7,8-tetramethoxydibenzofuran-3-ol
RefMet Name:	Bruceine D
Synonyms:	AC1L9BNP; CHEBI:68931; C08752 [PubChem Synonyms]
Exact Mass:	410.1577 (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:	C20H26O9
InChIKey:	JBDMZGKDLMGOFR-KQSRGDCESA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@](C)([C@H]([C@@H]([C@H]23)O)O)[C@@]4([C@H](C(=O)O1)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:	441788
HMDB ID:	HMDB0249404
KEGG ID:	C08752
Plant Metabolite Hub(Pmhub):	MS000020160

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