Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44476
Common Name:	Desmethylxanthohumol
Systematic Name:	(2E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	340.1311 (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:	C20H20O5
InChIKey:	FUSADYLVRMROPL-UXBLZVDNSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Linear 1,3-diarylpropanoids [C0003467]
ClassyFire subclass:	Chalcones and dihydrochalcones [C0001630]
ClassyFire direct parent:	3-prenylated chalcones [C0003509]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=CCc1c(cc(c(C(=O)/C=C/c2ccc(cc2)O)c1O)O)O)C
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	5
van der Waals Molecular volume:	328.23 Å3 molecule-1
Toplogical Polar Sufrace Area:	97.99 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	5
logP:	3.91
Molar Refractivity:	96.04
Fraction sp3 Carbons:	0.15
sp3 Carbons:	3

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