Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50770
Common Name:	Aspulvinone H
Systematic Name:	4-hydroxy-5-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzylidene]-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]furan-2(5H)-one
RefMet Name:	Aspulvinone H
Synonyms:	[PubChem Synonyms]
Exact Mass:	432.1937 (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:	C27H28O5
InChIKey:	LFDYHAWYVIBCDT-OYKKKHCWSA-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]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=CCc1cc(ccc1O)/C=C\1/C(=C(c2ccc(c(CC=C(C)C)c2)O)C(=O)O1)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54675755
CHEBI ID:	17099
Natural Products Atlas ID:	NP006062
NP-MRD ID(NMR):	NP0021950
Plant Metabolite Hub(Pmhub):	MS000017426

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