Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44192
Common Name:	Albafuran A
Systematic Name:	4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	378.1831 (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:	C24H26O4
InChIKey:	KGOOVUKZICPAIZ-FRKPEAEDSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	2-arylbenzofuran flavonoids [C0003405]
ClassyFire subclass:	2-arylbenzofuran flavonoids [C0003405]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC(=CCC/C(=C/Cc1c(cc(cc1O)O)c1cc2ccc(cc2o1)O)/C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281297
CHEBI ID:	665229
HMDB ID:	HMDB0030071
KEGG ID:	C08732
Chemspider ID:	4444683
Plant Metabolite Hub(Pmhub):	MS000020144

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