Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51008
Common Name:	Aspulvinone E
Systematic Name:	4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one
RefMet Name:	Aspulvinone E
Synonyms:	[PubChem Synonyms]
Exact Mass:	296.0685 (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:	C17H12O5
InChIKey:	BNNVVTQUWNGKPH-ZROIWOOFSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	1-hydroxy-2-unsubstituted benzenoids [C0004646]
ClassyFire direct parent:	1-hydroxy-2-unsubstituted benzenoids [C0004646]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1/C=C\1/C(=C(c2ccc(cc2)O)C(=O)O1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54675753
CHEBI ID:	17704
KEGG ID:	C02006
Natural Products Atlas ID:	NP001618
Plant Metabolite Hub(Pmhub):	MS000017424

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