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

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2-methyl-trans-aconitate

	Properties	Image
MNX_ID	MNXM5311
reference	chebi:58915
formula	C₇H₅O₆
global charge	-3
mol weight	185.111
InChIKey	NUZLRKBHOBPTQV-ONEGZZNKSA-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)	2
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58915 chebi:58915 NUZLRKBHOBPTQV-ONEGZZNKSA-K	2-methyl-trans-aconitate (1E)-1-methylprop-1-ene-1,2,3-tricarboxylate (2E)-but-2-ene-1,2,3-tricarboxylate trans-2-methylaconitate
CHEBI:55353 chebi:55353 NUZLRKBHOBPTQV-ONEGZZNKSA-N	(2E)-but-2-ene-1,2,3-tricarboxylic acid 2-methyl-trans-aconitic acid trans-2-methylaconitic acid
kegg.compound:C21250 keggC:C21250 NUZLRKBHOBPTQV-ONEGZZNKSA-N	2-Methyl-trans-aconitate
metacyc.compound:CPD-9421 metacycM:CPD-9421 NUZLRKBHOBPTQV-ONEGZZNKSA-K	2-methyl-trans-aconitate 2-methylaconitate trans-2-methylaconitate
seed.compound:cpd25681 seedM:cpd25681 NUZLRKBHOBPTQV-ONEGZZNKSA-K	2-methyl-trans-aconitate trans-2-methylaconitate
keggC:M_C21250 seedM:M_cpd25681	secondary/obsolete/fantasy identifier