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ScientificNameLabel
Coumaric acid-hexoside
PHCD compound ID : 1981
Chemical Names :
Coumaric acid-hexoside
Molecular Formula : C15H18O8
Molecular Weight : 326.100168
More Details :
Names & Synonyms: (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-enoic acid , (E)-3-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-2-propenoic acid , (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid , (E)-3-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid , (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]acrylic acid
Smiles: OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+/t10-,12-,13+,14-,15-/m1/s1
InChi Key : InChIKey=LJFYQZQUAULRDF-FDGSXQGBSA-N
PubChem ID : 9840292
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 8 Ionization potential : 9.382979
Hydrogen bond donor count : 5 Electric dipole moment : 4.008
XLogP : -0.555 VDW volume : 289.522831
Molecular weight : 326.100168 HOMO-LUMO gap : 8.425000
Herb list :
Refrences & Litretures:
  
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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