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Coumaroylquinic acid
PHCD compound ID : 1985
Chemical Names :
Coumaroylquinic acid
Molecular Formula : C16H18O8
Molecular Weight : 338.100168
More Details :
Names & Synonyms: (1R,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-cyclohexanecarboxylic acid , (1R,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]-1-cyclohexanecarboxylic acid , (1R,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid , (1R,3S,4S,5S)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid , (1R,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)acryloyl]oxy-cyclohexanecarboxylic acid
Smiles: O=C(O[C@H]1C[C@](O)(C[C@@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(cc1)O
InChi : InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m0/s1
InChi Key : InChIKey=BMRSEYFENKXDIS-LUTKEZBSSA-N
PubChem ID : 14158103
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 8 Ionization potential : 9.423975
Hydrogen bond donor count : 5 Electric dipole moment : 7.691
XLogP : -0.837 VDW volume : 304.182357
Molecular weight : 338.100168 HOMO-LUMO gap : 8.356000
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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