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): 8742KEGG 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, https://www.nature.com/articles/sdata201773)