Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70804
Common Name:	BURSERAN
Systematic Name:	5-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-3-yl]methyl]-1,3-benzodioxole
RefMet Name:	Burseran
Synonyms:	(+)-Burseran; C10547 [PubChem Synonyms]
Exact Mass:	386.1729 (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:	C22H26O6
InChIKey:	VJMJISPSGHVBBU-IAGOWNOFSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Naphthalenes and naphthoquinones
SMILES:	COc1cc(C[C@@H]2COC[C@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11101102
CHEBI ID:	3222
KEGG ID:	C10547
Plant Metabolite Hub(Pmhub):	MS000021713

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