(Q27125159)

rosmarinate anion (English)

6 October 2016

0 references

C₁₈H₁₅O₈⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

1 reference

rosmarinate anion (English)

6 October 2016

isomeric SMILES

C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

1 reference

rosmarinate anion (English)

InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+

6 October 2016

Identifiers

InChI

1 reference

rosmarinate anion (English)

DOUMFZQKYFQNTF-ZZXKWVIFSA-M

6 October 2016

InChIKey

2 references

rosmarinate anion (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}propanoate (English)

6 October 2016

1 reference

rosmarinate anion (English)

6 October 2016

ChEBI ID

58062

mapping relation type

1 reference