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ScientificNameLabel
Caffeic acid hexoside
PHCD compound ID : 1587
Chemical Names :
Caffeic acid hexoside , Caffeic acid-hexoside
Molecular Formula : C15H18O9
Molecular Weight : 342.095082
More Details :
Names & Synonyms: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate , (E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester , [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate , [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate , (E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester
Smiles: OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1
InChi Key : InChIKey=WQSDYZZEIBAPIN-VBQORRLJSA-N
PubChem ID : 5281761
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 9.109574
Hydrogen bond donor count : 6 Electric dipole moment : 0.799
XLogP : -0.418 VDW volume : 298.313057
Molecular weight : 342.095082 HOMO-LUMO gap : 8.147000
Herb list :
Refrences & Litretures:
  
175.      Journal:'Zeb SpringerPlus'      Year:'2015'      Volume:'4'      Page:'714'      DOI:'10.1186/s40064-015-1514-5'      Title:'Phenolic profile and antioxidant potential of wild watercress (Nasturtium officinale L.)'
235.      Journal:'Molecules'      Year:'2012'      Volume:'17'      Page:'10306'      DOI:'10.3390/molecules170910306'      Title:'Compositional Study and Antioxidant Potential of Ipomoea hederacea Jacq. and Lepidium sativum L. Seeds'
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