Biological Magnetic Resonance Data Bank

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

Prephenic Acid

Graphical representations:

Prephenic acid image

Molecular Formula: C10 H10 O6

Natural Isotopic Abundance Mass: 226.1828000000

Mono-Isotopic Molecular Masses:

  • C12N14: 226.047738054
  • C13N14: 236.081286432
  • C12N15: 226.047738054
  • C13N15: 236.081286432

InCHi String:

isomeric and canonical SMILES: C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O

1-(2-carboxy-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1-carboxylic acid

PubChem Substance (SID):   85164944   737920   3553
PubChem Compound (CID):   1028
KEGG: Compound ID   C00254
CAS Registry IDs:   126-49-8
PDB Chemical Component   PRE
Miscellaneous Databases and IDs:   CHEBI 29934

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.