Shikimic Acid

Shikimic_acid synonyms

1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R-(3alpha,4alpha,5beta))- (9CI); Bracken fern toxic component; 3alpha,4alpha,5beta-Trihydroxy-1-cyclohexene-1-carboxylic acid; (3R,4S,5R)-3,4,5-Trihydroxycyclohex-1-enecarboxylic acid; Shikimate; 1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R-(3alpha,4alpha,5beta))-; 3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid; SHIKIMIC ACID; 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid


Graphical representations:


View large 3D structure

Molecular Formula: C7H10O5

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

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

PubChem Compound (CID): 8742
KEGG Compound ID: C00493
CAS Registry number: 138-59-0
ChEBI: 16119
EINECS: 205-334-2
CCRIS: 7681
HSDB: 3537
NSC: 59257
PDB Compound ID: SKM

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,