Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	26077
Common Name:	Eupatolitin
Systematic Name:	3,3',4',5-tetrahydroxy-6,7-dimethoxyflavone
RefMet Name:	Eupatolitin
Synonyms:	[PubChem Synonyms]
Exact Mass:	346.0689 (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:	C17H14O8
InChIKey:	WYKWHSPRHPZRCR-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	COc1cc2c(c(=O)c(c(c3ccc(c(c3)O)O)o2)O)c(c1OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5317291
LIPID MAPS ID:	LMPK12112994
CHEBI ID:	81340
HMDB ID:	HMDB0302731
KEGG ID:	C17788
EPA CompTox DB:	DTXCID60219095
Plant Metabolite Hub(Pmhub):	MS000026089

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	3
van der Waals Molecular volume:	282.08 Å3 molecule-1
Toplogical Polar Sufrace Area:	129.59 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	8
logP:	3.20
Molar Refractivity:	87.79
Fraction sp3 Carbons:	0.12
sp3 Carbons:	2

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