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
ClassyFire class:	Linear 1,3-diarylpropanoids
ClassyFire subclass:	Chalcones and dihydrochalcones
ClassyFire direct parent:	3-prenylated chalcones
Massbank MS spectra:	View MS spectra
SMILES:	CC(=CCc1c(cc(c(C(=O)/C=C/c2ccc(cc2)O)c1O)O)O)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6443339
CHEBI ID:	588051
HMDB ID:	HMDB0030610
KEGG ID:	C16416
Chemspider ID:	4947362
Plant Metabolite Hub(Pmhub):	MS000010426
PhytoHub ID:	PHUB002504

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.