chlorogenate (Q27104825)

3-O-caffeoyl-D-quinic acid (English)

trans-5-O-caffeoyl-D-quinate

5 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₁₆H₁₇O₉⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C1C(C(C(CC1(C(=O)[O-])O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

1 reference

3-O-caffeoyl-D-quinic acid (English)

5 October 2016

isomeric SMILES

C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)[O-])O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

1 reference

3-O-caffeoyl-D-quinic acid (English)

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)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1

5 October 2016

Identifiers

InChI

1 reference

3-O-caffeoyl-D-quinic acid (English)

CWVRJTMFETXNAD-JUHZACGLSA-M

5 October 2016

InChIKey

2 references

3-O-caffeoyl-D-quinic acid (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylate (English)

5 October 2016

1 reference

3-O-caffeoyl-D-quinic acid (English)

5 October 2016

Reaxys registry number

6097142

1 reference

chlorogenate (English)

5 October 2016

ChEBI ID

57644

mapping relation type

1 reference