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

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(1E)-4-oxobut-1-ene-1,2,4-tricarboxylate

	Properties	Image
MNX_ID	MNXM162444
reference	chebi:57471
formula	C₇H₃O₇
global charge	-3
mol weight	199.094
InChIKey	ODTDYYZJDQGKQT-NSCUHMNNSA-K
InChI	InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+
SMILES	O=C([O-])/C=C(\CC(=O)C(=O)[O-])C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+
SMILES (mnx)	[CH2:1](/[C:3](=[CH:2]\[C:5](=[O:9])[OH:10])[C:6](=[O:11])[OH:12])[C:4]([C:7]([OH:13])=[O:14])=[O:8]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57471 chebi:57471 ODTDYYZJDQGKQT-NSCUHMNNSA-K	(1E)-4-oxobut-1-ene-1,2,4-tricarboxylate
kegg.compound:C04434 keggC:C04434 ODTDYYZJDQGKQT-NSCUHMNNSA-N	(1E)-4-Oxobut-1-ene-1,2,4-tricarboxylate 4-Oxalmesaconic acid 4-Oxalomesaconate
metacyc.compound:4-OXALOMESACONATE metacycM:4-OXALOMESACONATE ODTDYYZJDQGKQT-NSCUHMNNSA-K	(1E)-4-oxobut-1-ene-1,2,4-tricarboxylate (E)-3-carboxy-5-oxo-2-hexenedioic-acid 4-oxalmesaconic acid 4-oxalomesaconate OMAketo gamma-oxalomesaconate
CHEBI:15668 chebi:15668 ODTDYYZJDQGKQT-NSCUHMNNSA-N	(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid (E)-4-Oxobut-1-ene-1,2,4-tricarboxylate (E)-4-oxobut-1-ene-1,2,4-tricarboxylate 4-Oxalmesaconic acid 4-Oxalomesaconate
sabiork.compound:30736 sabiorkM:30736 ODTDYYZJDQGKQT-NSCUHMNNSA-K	(4E)-Oxalomesaconate
envipath:...8987ddc6c3c1 envipathM:...8987ddc6c3c1 ODTDYYZJDQGKQT-NSCUHMNNSA-K	4-Oxalomesaconate
seed.compound:cpd02707 seedM:cpd02707 ODTDYYZJDQGKQT-NSCUHMNNSA-K	4-Oxalomesaconate (1E)-4-Oxobut-1-ene-1,2,4-tricarboxylate (1E)-4-oxobut-1-ene-1,2,4-tricarboxylate (E)-3-carboxy-5-oxo-2-hexenedioic-acid (E)-4-Oxobut-1-ene-1,2,4-tricarboxylate 4-Oxalmesaconic acid 4-oxalmesaconic acid 4-oxalomesaconate OMAketo gamma-oxalomesaconate
chebi:10954 chebi:18629 chebi:279 keggC:M_C04434 seedM:M_cpd02707	secondary/obsolete/fantasy identifier