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ScientificNameLabel
1-caffeoylquinic acid
PHCD compound ID : 4166
Chemical Names :
1-caffeoylquinic acid
Molecular Formula : C16H18O9
Molecular Weight : 354.095082
More Details :
Names & Synonyms: (3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxy-cyclohexanecarboxylic acid , (3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-3,4,5-trihydroxy-1-cyclohexanecarboxylic acid , (3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid , (3R,5R)-1-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-3,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid , (3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-3,4,5-trihydroxy-cyclohexanecarboxylic acid
Smiles: O=C(O[C@@]1(C[C@@H](O)[C@@H]([C@@H](C1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
InChi : InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14-,16+/m1/s1
InChi Key : InChIKey=GWTUHAXUUFROTF-JUHZACGLSA-N
PubChem ID : 10155076
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 9.195937
Hydrogen bond donor count : 6 Electric dipole moment : 1.553
XLogP : -0.271 VDW volume : 312.972583
Molecular weight : 354.095082 HOMO-LUMO gap : 8.068000
Herb list :
Refrences & Litretures:
  
580.      Journal:'J. Agric. Food Chem'      Year:'2011'      Volume:'59'      Page:'12453'      DOI:'10.1021/jf203096q'      Title:'Phenolic Composition and Antioxidant Activity of Aqueous Infusions from Capparis spinosa L. and Crithmum maritimum L. before and after Submission to a Two-Step in Vitro Digestion Model'
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