Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	24322
Common Name:	Eupatorin
Systematic Name:	3',5-Dihydroxy-4',6,7-trimethoxyflavone
RefMet Name:	Eupatorin
Synonyms:	[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:	KLAOKWJLUQKWIF-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:	COc1ccc(cc1O)c1cc(=O)c2c(cc(c(c2O)OC)OC)o1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	97214
LIPID MAPS ID:	LMPK12111239
CHEBI ID:	136666
HMDB ID:	HMDB0252128
NP-MRD ID(NMR):	NP0024992
EPA CompTox DB:	DTXCID10157195
Plant Metabolite Hub(Pmhub):	MS000125214
PhytoHub ID:	PHUB002994

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	4
van der Waals Molecular volume:	290.59 Å3 molecule-1
Toplogical Polar Sufrace Area:	98.36 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	7
logP:	3.80
Molar Refractivity:	91.01
Fraction sp3 Carbons:	0.17
sp3 Carbons:	3

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.