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ScientificNameLabel
shikimate
PHCD compound ID : 718
Chemical Names :
shikimate
Molecular Formula : C7H10O5
Molecular Weight : 174.052823
More Details :
Names & Synonyms: (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid , (3R,4S,5R)-3,4,5-trihydroxy-1-cyclohexenecarboxylic acid , (3R,4S,5R)-3,4,5-tris(oxidanyl)cyclohexene-1-carboxylic acid
Smiles: O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O
InChi : 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
InChi Key : InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-N
PubChem ID : 8742
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 10.528426
Hydrogen bond donor count : 4 Electric dipole moment : 3.261
XLogP : -1.094 VDW volume : 155.950108
Molecular weight : 174.052823 HOMO-LUMO gap : 9.938000
Herb list :
Refrences & Litretures:
  
46.      Journal:'J. Agric. Food Chem'      Year:'2006'      Volume:'54'      Page:'8301'      DOI:'10.1021/jf0615451'      Title:'Metabolite Profiling of Wheat Grains (Triticum aestivum L.) from Organic and Conventional Agriculture'
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