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2-caffeoylisocitric acid

MNXM4281 is deprecated and here replaced by MNXM735957
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM735957

	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

formula

C₁₅H₁₄O₁₀

charge

mass

354.0587

reference

InChIKey

KYSQDMNDMYECNZ-RQOWECAXSA-N

InChI

InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2-

SMILES

O=C(O)CC(C(=O)O)C(OC(=O)/C=C\c1ccc(O)c(O)c1)C(=O)O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16166 chebi:16166	2-caffeoylisocitric acid (E)-Caffeoylisocitrate 1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylic acid 2-Caffeoylisocitrate
seed.compound:cpd01874 seedM:cpd01874	2-Caffeoylisocitrate (E)-Caffeoylisocitrate 2-caffeoylisocitrate
metacyc.compound:CPD-162 metacycM:CPD-162	2-caffeoylisocitrate
CHEBI:57663 chebi:57663	2-caffeoylisocitrate(3-) 1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylate 2-caffeoylisocitrate trianion
chebi:1031 chebi:11533 chebi:19489 seedM:M_cpd01874	secondary/obsolete/fantasy identifier