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ScientificNameLabel
Ferulic acid-hexoside
PHCD compound ID : 1982
Chemical Names :
Ferulic acid-hexoside
Molecular Formula : C16H20O9
Molecular Weight : 356.110732
More Details :
Names & Synonyms: (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoic acid , (E)-3-[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-2-propenoic acid , (E)-3-[3-methoxy-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]oxy-3-methoxy-phenyl]prop-2-enoic acid , (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]acrylic acid
Smiles: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3+/t11-,13-,14+,15-,16-/m1/s1
InChi Key : InChIKey=IEMIRSXOYFWPFD-BJGSYIFTSA-N
PubChem ID : 13916049
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 9 Ionization potential : 9.091750
Hydrogen bond donor count : 5 Electric dipole moment : 5.021
XLogP : -0.526 VDW volume : 315.609042
Molecular weight : 356.110732 HOMO-LUMO gap : 8.182000
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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