Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Ellagic Acid

Ellagic Acid synonyms

Ellagic acid


Graphical representations:

Ellagic acid image

View large 3D structure

Molecular Formula: C14H6O8

Natural Isotopic Abundance Mass: 302.19264

Mono-Isotopic Molecular Masses:

  • C12N14: 302.006267152
  • C13N14: 316.053234884
  • C12N15: 302.006267152
  • C13N15: 316.053234884

InChI String: InChI=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


PubChem Substance (SID):   n/a
PubChem Compound (CID):   5281855
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   REF
Miscellaneous Databases and IDs:   MMCD cq_07453

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,