4-O-sinapoylquinic acid (Q27105045)

(1S,3R,4S,5R)-1,3,5-Trihydroxy-4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid (English)

5 October 2016

stereoisomer of

4-Sinapoylquinic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₁₈H₂₂O₁₀

0 references

canonical SMILES

COC=1C=C(C(=C(C(=O)OC2(C(CC(CC2(O)[H])(C(=O)O)O)(O)[H])[H])[H])[H])C=C(C1O)OC

1 reference

4-O-sinapoylquinic acid (English)

5 October 2016

isomeric SMILES

COC=1C=C(\C(=C(\C(=O)O[C@@]2([C@@](C[C@](C[C@]2(O)[H])(C(=O)O)O)(O)[H])[H])/[H])\[H])C=C(C1O)OC

1 reference

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

4-O-sinapoylquinic acid (English)

5 October 2016

1 reference

Prunus armeniaca

1 reference

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

Prunus avium

1 reference

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

Prunus cerasus

1 reference

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

Prunus domestica

1 reference

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

peach

1 reference

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

Pyrus communis

1 reference

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

Malus pumila

1 reference

Quinic acid esters of hydroxycinnamic acids in stone and pome fruit

Identifiers

InChI

InChI=1S/C18H22O10/c1-26-12-5-9(6-13(27-2)15(12)22)3-4-14(21)28-16-10(19)7-18(25,17(23)24)8-11(16)20/h3-6,10-11,16,19-20,22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10-,11-,16-,18+/m1/s1

1 reference

4-O-sinapoylquinic acid (English)

WKRKXTOYTASIOP-RKTLJHTASA-N

5 October 2016

InChIKey

2 references

4-O-sinapoylquinic acid (English)

5 October 2016

ChEBI release 2020-09-01

1 reference

(1S,3R,4S,5R)-1,3,5-Trihydroxy-4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid (English)

5 October 2016

ChEBI ID

75496

mapping relation type

1 reference

4-O-sinapoylquinic acid (English)