4-coumaroylshikimic acid (Q27101899)

4-Coumaroylshikimate (English)

(3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid

19 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₁₆H₁₆O₇

1 reference

4-Coumaroylshikimate (English)

19 October 2016

canonical SMILES

C1C(C(C(C=C1C(=O)O)O)O)OC(=O)C=CC2=CC=C(C=C2)O

1 reference

4-Coumaroylshikimate (English)

19 October 2016

isomeric SMILES

C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O

1 reference

4-Coumaroylshikimate (English)

InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1

19 October 2016

Identifiers

InChI

1 reference

4-Coumaroylshikimate (English)

GVECSFFLZYNEBO-PDXJTRCTSA-N

19 October 2016

InChIKey

2 references

4-Coumaroylshikimate (English)

19 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(3R,4R,5R)-3,4-Dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-1-cyclohexene-1-carboxylic acid (English)

19 October 2016

2 references

4-Coumaroylshikimate (English)

matched by identifier from

19 October 2016

InChIKey

GVECSFFLZYNEBO-PDXJTRCTSA-N

ChEBI ID

16428

mapping relation type

2 references

4-coumaroylshikimic acid (English)

matched by identifier from

19 October 2016

International Chemical Identifier

InChI

InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1

1 reference

matched by identifier from

CHEMBL34615 (English)

19 October 2016

1 reference

1 reference

InChIKey

GVECSFFLZYNEBO-PDXJTRCTSA-N

0 references

1 reference

5FAL (English)