trans-5-O-(4-coumaroyl)-D-quinate (Q27124790)

trans-5-O-(4-Coumaroyl)-D-quinate (English)

6 October 2016

chemical formula

C₁₆H₁₇O₈⁻

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

1 reference

trans-5-O-(4-Coumaroyl)-D-quinate (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

1 reference

trans-5-O-(4-Coumaroyl)-D-quinate (English)

InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1

6 October 2016

Identifiers

InChI

1 reference

trans-5-O-(4-Coumaroyl)-D-quinate (English)

BMRSEYFENKXDIS-OTCYKTEZSA-M

6 October 2016

InChIKey

2 references

trans-5-O-(4-Coumaroyl)-D-quinate (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate (English)

6 October 2016

1 reference

trans-5-O-(4-Coumaroyl)-D-quinate (English)

6 October 2016

ChEBI ID

57575

mapping relation type

1 reference