RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0028120
RefMet nameEllagic acid
Systematic name6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SynonymsPubChem Synonyms
Exact mass302.006270 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC14H6O8View other entries in RefMet with this formula
Molecular descriptors
Molfile38219 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
InChIKeyAFSDNFLWKVMVRB-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESc1c2c3c4c(cc(c(c4oc2=O)O)O)c(=O)oc3c(c1O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassPolyketides
Main ClassTannins
Sub ClassTannins
Distribution of Ellagic acid in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Ellagic acid
External Links
Pubchem CID5281855
ChEBI ID4775
KEGG IDC10788
HMDB IDHMDB0002899
Chemspider ID4445149
EPA CompToxDTXCID60557
PhytoHub DBPHUB000298
NPAtlas DBNP004650
Spectral data for Ellagic acid standards
NP-MRD ID(NMR)View NMR spectra
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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