Ketcher 02151816092D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:136555

> <NAME>
1-O-caffeoylquinic acid

> <DEFINITION>
An alkyl caffeate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with the 1-hydroxy group of (−)-quinic acid.

> <STAR>
3

> <SYNONYM>
trans-1-o-Caffeoylquinic acid; 1-O-(trans-caffeoyl)quinic acid; 1-Caffeoylquinic acid

> <IUPAC_NAME>
(1S,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid

> <FORMULA>
C16H18O9

> <MASS>
354.309

> <MONOISOTOPIC_MASS>
354.09508

> <CHARGE>
0

> <SMILES>
C(=O)(/C=C/C1=CC=C(O)C(O)=C1)O[C@@]2(C[C@@H](O)[C@@H]([C@@H](C2)O)O)C(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

> <INCHIKEY>
GWTUHAXUUFROTF-JUHZACGLSA-N

> <CAS_REGISTRY_NUMBER>
928005-87-2

> <REAXYS_REGISTRY_NUMBER>
3173163

> <CHEMIDPLUS>
928005-87-2

> <AGRICOLA_CITATION>
IND44292559; IND44619880

> <PUBMED_CITATION>
15884803; 18830958; 19185132; 23661994; 24151872; 24228586; 28873750

$$$$