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5-caffeoylquinic acid

C16H18O9 354.31 g/mol
O H O H O O O H O H O H H O O
Name 5-caffeoylquinic acid
Alternative name Neochlorogenic acid
Formula C16H18O9
Formula Weight 354.31 g/mol
Molecular Weight 354.31 g/mol
Monoisotopic Mass 354.095000 g/mol
InChI Key CWVRJTMFETXNAD-NXLLHMKUSA-N
IUPAC (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
SMILES [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)O[C@]1([H])C[C@](O)(C[C@@]([H])(O)[C@]1([H])O)C(O)=O
CASNO 906-33-2
HMDB HMDB0240477
PubChem 5280633
KEGG C17147
FooDB FDB020490
DrugBank DB04066
ChEBI 16384
BioCyc COUMARATE
METLIN 6453.0