Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	64842
Common Name:	2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside
Systematic Name:	3,5-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl beta-D-glucopyranoside
Synonyms:	2',4,4',6'-tetrahydroxychalcone 4'-O-beta-glucoside; Chalconaringenin 4'-glucoside; THC 4'-glucoside; naringenin chalcone 4'-O-glucoside [PubChem Synonyms]
Exact Mass:	434.1213 (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:	C21H22O10
InChIKey:	ZYUSTWOCCKABCY-JSYAWONVSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Flavonoids
ClassyFire subclass:	Flavonoid glycosides
ClassyFire direct parent:	Flavonoid O-glycosides
SMILES:	c1cc(ccc1/C=C/C(=O)c1c(cc(cc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
Studies:	Available studies(via PubChem CID)

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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.