Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	205335
Common Name:	Luteolin 7-O-glucoside
Systematic Name:	2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
RefMet Name:	Luteolin-7-glucoside
Synonyms:	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl ?-D-glucopyranoside; 2-(3,4-dihydroxyphenyl)-7-(?-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one; 7-(?-D-glucopyranosyloxy)-5-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one; 7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone; Cynaroside; Glucoluteolin; Luteolin 7-O-glucopyranoside; Luteoloside [PubChem Synonyms]
Exact Mass:	448.1006 (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:	C21H20O11
InChIKey:	PEFNSGRTCBGNAN-ZMPNCUQONA-N
NPclassifier pathway:	Shikimates and Phenylpropanoids
NPclassifier superclass:	Flavonoids
NPclassifier class:	Flavones
SMILES:	c1cc(c(cc1c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	5280637
CHEBI ID:	27994
PhytoHub ID:	PHUB000896

Calculated physicochemical properties:

No data available

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.