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

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2-methyl-cis-aconitate

	Properties	Image
MNX_ID	MNXM1792
reference	chebi:57872
formula	C₇H₅O₆
global charge	-3
mol weight	185.111
InChIKey	NUZLRKBHOBPTQV-ARJAWSKDSA-K
InChI	InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-
SMILES	C/C(C(=O)[O-])=C(\CC(=O)[O-])C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-
SMILES (mnx)	[CH3:1]/[C:3](=[C:4](\[CH2:2][C:5](=[O:8])[OH:9])[C:7](=[O:12])[OH:13])[C:6](=[O:10])[OH:11]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	7

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57872 chebi:57872 NUZLRKBHOBPTQV-ARJAWSKDSA-K	2-methyl-cis-aconitate (1Z)-1-methylprop-1-ene-1,2,3-tricarboxylate (2Z)-but-2-ene-1,2,3-tricarboxylate (Z)-but-2-ene-1,2,3-tricarboxylate
sabiork.compound:7166 sabiorkM:7166 kegg.compound:C04225 keggC:C04225 NUZLRKBHOBPTQV-ARJAWSKDSA-N	(Z)-But-2-ene-1,2,3-tricarboxylate cis-2-Methylaconitate
vmhM:2mcacn vmhmetabolite:2mcacn NUZLRKBHOBPTQV-ARJAWSKDSA-K	(Z)-but-2-ene-1,2,3-tricarboxylate 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
CHEBI:16717 chebi:16717 NUZLRKBHOBPTQV-ARJAWSKDSA-N	(Z)-but-2-ene-1,2,3-tricarboxylic acid (2Z)-but-2-ene-1,2,3-tricarboxylic acid (Z)-But-2-ene-1,2,3-tricarboxylate (Z)-but-2-ene-1,2,3-tricarboxylate alpha-Methyl-cis-aconitate alpha-Methylaconitate cis-2-Butene-1,2,3-tricarboxylic acid cis-2-Methylaconitate
bigg.metabolite:2mcacn biggM:2mcacn NUZLRKBHOBPTQV-ARJAWSKDSA-K	Cis-2-Methylaconitate
hmdb:HMDB0006357 NUZLRKBHOBPTQV-ARJAWSKDSA-N	cis-2-Methylaconitate (1Z)-1-methylprop-1-ene-1,2,3-tricarboxylic acid (2Z)-But-2-ene-1,2,3-tricarboxylic acid (Z)-2-Butene-1,2,3-tricarboxylic acid (Z)-But-2-ene-1,2,3-tricarboxylate (Z)-But-2-ene-1,2,3-tricarboxylic acid a-Methyl-cis-aconitate a-Methyl-cis-aconitic acid a-Methylaconitate a-Methylaconitic acid alpha-Methyl-cis-aconitate alpha-Methyl-cis-aconitic acid alpha-Methylaconitate alpha-Methylaconitic acid alpha-methyl-cis-aconitate alpha-methyl-cis-aconitic acid alpha-methylaconitate alpha-methylaconitic acid cis-2-Butene-1,2,3-tricarboxylate cis-2-Butene-1,2,3-tricarboxylic acid cis-2-Methylaconitic acid
seed.compound:cpd02597 seedM:cpd02597 NUZLRKBHOBPTQV-ARJAWSKDSA-K	cis-2-Methylaconitate (Z)-But-2-ene-1,2,3-tricarboxylate (Z)-but-2-ene-1,2,3-tricarboxylate 2-methyl-cis-aconitase 2-methyl-cis-aconitate 2-methylaconitate 2mcacn cis-2-methylaconitate
metacyc.compound:CPD-1136 metacycM:CPD-1136 NUZLRKBHOBPTQV-ARJAWSKDSA-K	cis-2-methylaconitate (Z)-but-2-ene-1,2,3-tricarboxylate 2-methyl-cis-aconitate 2-methylaconitate
hmdb:HMDB06357 chebi:11084 chebi:18819 chebi:456 biggM:M_2mcacn keggC:M_C04225 seedM:M_cpd02597 vmhM:M_2mcacn	secondary/obsolete/fantasy identifier