Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Prephenic Acid

Graphical representations:

Prephenic acid image

View large 3D structure

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: InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+

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.

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,