Prephenic Acid

Prephenic Acid bmse000108 - Data bmst000123 - Theory

Prephenic_acid synonyms

2,5-Cyclohexadiene-1-propanoic acid, 1-carboxy-4-hydroxy-alpha-oxo-; Prephenic acid; Prephenate; 1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid

Wikipedia:

Graphical representations:

prephenic_acid

View large 3D structure

Molecular Formula: C10H10O6

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=1/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)/f/h13,15H

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

PubChem Compound (CID): 1028
KEGG Compound ID: C00254
CAS Registry number: 126-49-8
ChEBI: 29934

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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, https://www.nature.com/articles/sdata201773)