MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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2-caffeoylisocitric acid

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

	Properties	Image
MNX_ID	MNXM735957
reference	chebi:16166
formula	C₁₅H₁₄O₁₀
global charge	0
mol weight	354.267
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\C1=CC(O)=C(O)C=C1)C(=O)O

MNX internals

InChI (mnx)	InChI=1/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-/t8?,13?
SMILES (mnx)	[CH:1]1=[CH:3][C:9]([OH:16])=[C:10]([OH:17])[CH:5]=[C:7]1/[CH:2]=[CH:4]\[C:12](=[O:20])[O:25][CH:13]([CH:8]([CH2:6][C:11](=[O:18])[OH:19])[C:14](=[O:21])[OH:22])[C:15](=[O:23])[OH:24]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16166 chebi:16166 KYSQDMNDMYECNZ-RQOWECAXSA-N	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 KYSQDMNDMYECNZ-RQOWECAXSA-K	2-Caffeoylisocitrate (E)-Caffeoylisocitrate 2-caffeoylisocitrate
metacyc.compound:CPD-162 metacycM:CPD-162 KYSQDMNDMYECNZ-RQOWECAXSA-K	2-caffeoylisocitrate
CHEBI:57663 chebi:57663 KYSQDMNDMYECNZ-RQOWECAXSA-K	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