Biological Magnetic Resonance Data Bank

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

Shikimic Acid

Graphical representations:

Shikimic acid image

View large 3D structure

Molecular Formula: C7 H10 O5

Natural Isotopic Abundance Mass: 174.1513000000

Mono-Isotopic Molecular Masses:

  • C12N14: 174.052823432
  • C13N14: 181.076307296
  • C12N15: 174.052823432
  • C13N15: 181.076307296

InChI String: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

isomeric SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O

canonical SMILES: C1C(C(C(C=C1C(=O)O)O)O)O

(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid

PubChem Substance (SID):   85164949   151900   3776
PubChem Compound (CID):   8742
KEGG: Compound ID   C00493
CAS Registry IDs:   138-59-0
PDB Chemical Component   SKM
Miscellaneous Databases and IDs:   CHEBI 16119   EINECS 205-334-2   CCRIS 7681   HSDB 3537   NSC 59257

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,