(Q27105532)

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

5 October 2016

stereoisomer of

4-p-coumaroylquinic acid

2 references

Coumaroylquinic acid (p-)

2 references

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

2 references

(Z)-4-p-coumaroylquinic acid

2 references

4-p-Coumaroylquinic acid

1 reference

chemical formula

C₁₆H₁₈O₈

0 references

canonical SMILES

C=1C=C(C=CC1C=CC(=O)OC2(C(CC(CC2(O)[H])(C(=O)O)O)(O)[H])[H])O

1 reference

4-p-coumaroylquinic acid (English)

5 October 2016

isomeric SMILES

C=1C=C(C=CC1C=CC(=O)O[C@@]2([C@@](C[C@](C[C@]2(O)[H])(C(=O)O)O)(O)[H])[H])O

1 reference

4-p-coumaroylquinic acid (English)

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

5 October 2016

Identifiers

InChI

1 reference

4-p-coumaroylquinic acid (English)

XWRHBGVVCOSNKO-NCZKRNLISA-N

5 October 2016

InChIKey

2 references

4-p-coumaroylquinic acid (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

4-p-coumaroylquinic acid (English)

5 October 2016

1 reference

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

5 October 2016

Reaxys registry number

2706509

1 reference

4-p-coumaroylquinic acid (English)

5 October 2016

ChEBI ID

1945

mapping relation type

2 references

4-p-coumaroylquinic acid (English)

matched by identifier from

5 October 2016

International Chemical Identifier

InChI

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

DSSTox substance ID

DTXSID301335863

1 reference

matched by identifier from

InChIKey

XWRHBGVVCOSNKO-NCZKRNLISA-N

1 reference

4-p-coumaroylquinic acid (English)

5 October 2016

1 reference

4-p-coumaroylquinic acid (English)