Biological Magnetic Resonance Data Bank

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

Graphical representations:

Chorismic 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/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1

isomeric SMILES: C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O

canonical SMILES: C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy-cyclohexa-1,5-diene-1-carboxylic acid

PubChem Substance (SID):   85164921   155352   3550
PubChem Compound (CID):   12039
KEGG: Compound ID   C00251
CAS Registry IDs:   617-12-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 17333

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,