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ScientificNameLabel
5-O-caffeoyl shikimic acid
PHCD compound ID : 2787
Chemical Names :
5-O-caffeoyl shikimic acid
Molecular Formula : C16H16O8
Molecular Weight : 336.084517
More Details :
Names & Synonyms: (3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-cyclohexene-1-carboxylic acid , (3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-3,4-dihydroxy-1-cyclohexenecarboxylic acid , (3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid , (3R,4R,5R)-5-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid , (3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-3,4-dihydroxy-cyclohexene-1-carboxylic acid
Smiles: O=C(O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
InChi : InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1
InChi Key : InChIKey=QMPHZIPNNJOWQI-GDDAOPKQSA-N
PubChem ID : 5281762
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 8 Ionization potential : 9.216563
Hydrogen bond donor count : 5 Electric dipole moment : 4.238
XLogP : 0.185 VDW volume : 301.545898
Molecular weight : 336.084517 HOMO-LUMO gap : 8.090000
Herb list :
Refrences & Litretures:
  
333.      Journal:'International Journal of Food Microbiology'      Year:'2012'      Volume:'153'      Page:'21'      DOI:'10.1016/j.ijfoodmicro.2011.10.010'      Title:'Effect of Equisetum arvense and Stevia rebaudiana extracts on growth and mycotoxin production by Aspergillus flavus and Fusarium verticillioides in maize seeds as affected by water activity'
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