Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	25845
Common Name:	Ayanin
Systematic Name:	5,3'-Dihydroxy-3,7,4'-trimethoxyflavone
RefMet Name:	Ayanin
Synonyms:	3,7,4'-Tri-O-methylquercetin [PubChem Synonyms]
Exact Mass:	344.0896 (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:	C18H16O7
InChIKey:	KPCRYSMUMBNTCK-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(c2c(c1)oc(c1ccc(c(c1)O)OC)c(c2=O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280682
LIPID MAPS ID:	LMPK12112762
CHEBI ID:	27825
KEGG ID:	C04444
MetaCyc ID:	CPD-10510
NP-MRD ID(NMR):	NP0043773
EPA CompTox DB:	DTXCID50128324
Plant Metabolite Hub(Pmhub):	MS000016216

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.