Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51315
Common Name:	7-O-methylluteone
Systematic Name:	3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
RefMet Name:	7-O-Methylluteone
Synonyms:	3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one; 5,2',4'-trihydroxy-7-methoxy-6-(3-methylbut-2-enyl)isoflavone; 7-O-methylluteone [PubChem Synonyms]
Exact Mass:	368.1260 (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:	C21H20O6
InChIKey:	AZPLXDBZIQMMMT-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Isoflavonoids
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=CCc1c(cc2c(c1O)c(=O)c(co2)c1ccc(cc1O)O)OC)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441251
CHEBI ID:	27430
MetaCyc ID:	7-O-METHYLLUTEONE
NP-MRD ID(NMR):	NP0030745
Plant Metabolite Hub(Pmhub):	MS000019502

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.