(Q27124919)

CHEBI:57754 (English)

6 October 2016

2 references

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

CHEBI:57754 (English)

6 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

CHEBI:57754 (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

6 October 2016

Identifiers

InChI

1 reference

CHEBI:57754 (English)

CWVRJTMFETXNAD-NXLLHMKUSA-M

6 October 2016

InChIKey

2 references

CHEBI:57754 (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

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

6 October 2016

1 reference

CHEBI:57754 (English)

6 October 2016

Reaxys registry number

8082347

1 reference

trans-5-O-caffeoyl-D-quinate (English)

6 October 2016

ChEBI ID

57754

mapping relation type

1 reference