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

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4-(2-aminophenyl)-2,4-dioxobutanoate

	Properties	Image
MNX_ID	MNXM466
reference	chebi:58147
formula	C₁₀H₈NO₄
global charge	-1
mol weight	206.177
InChIKey	CAOVWYZQMPNAFJ-UHFFFAOYSA-M
InChI	InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1
SMILES	NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1

MNX internals

InChI (mnx)	InChI=1/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)
SMILES (mnx)	[CH:1]1=[CH:2][CH:4]=[C:7]([NH2:11])[C:6]([C:8]([CH2:5][C:9]([C:10]([OH:14])=[O:15])=[O:13])=[O:12])=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	27
in models (compartimentalized)	8

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58147 chebi:58147 CAOVWYZQMPNAFJ-UHFFFAOYSA-M	4-(2-aminophenyl)-2,4-dioxobutanoate 4-(2-aminophenyl)-2,4-dioxobutanoate anion 4-(2-aminophenyl)-2,4-dioxobutanoate(1-)
bigg.metabolite:4aphdob biggM:4aphdob sabiork.compound:5475 sabiorkM:5475 kegg.compound:C01252 keggC:C01252 CAOVWYZQMPNAFJ-UHFFFAOYSA-M CAOVWYZQMPNAFJ-UHFFFAOYSA-N	4-(2-Aminophenyl)-2,4-dioxobutanoate
seed.compound:cpd00920 seedM:cpd00920 CAOVWYZQMPNAFJ-UHFFFAOYSA-M	4-(2-Aminophenyl)-2,4-dioxobutanoate 4-(2-aminophenyl)-2,4-dioxobutanoate
hmdb:HMDB0000978 CAOVWYZQMPNAFJ-UHFFFAOYSA-N	4-(2-Aminophenyl)-2,4-dioxobutanoic acid 2-Amino-alpha,gamma-dioxobenzenebutanoic acid 4-(2-Aminophenyl)-2,4-dioxo-butanoate 4-(2-Aminophenyl)-2,4-dioxo-butanoic acid 4-(2-Aminophenyl)-2,4-dioxobutanoate 4-(2-aminophenyl)-2,4-dioxobutanoic acid
metacyc.compound:CPD-476 metacycM:CPD-476 CAOVWYZQMPNAFJ-UHFFFAOYSA-M	4-(2-aminophenyl)-2,4-dioxobutanoate
vmhM:4aphdob vmhmetabolite:4aphdob CAOVWYZQMPNAFJ-UHFFFAOYSA-M	4-(2-aminophenyl)-2,4-dioxobutanoate 4-(2-aminophenyl)-2,4-dioxobutanoic acid
reactome:R-ALL-893615 reactomeM:R-ALL-893615 reactome:R-ALL-893617 reactomeM:R-ALL-893617 CHEBI:17442 chebi:17442 CAOVWYZQMPNAFJ-UHFFFAOYSA-N	4-(2-aminophenyl)-2,4-dioxobutanoic acid 4-(2-Aminophenyl)-2,4-dioxobutanoate
envipath:...3c37af996520 envipathM:...3c37af996520 CAOVWYZQMPNAFJ-UHFFFAOYSA-M	compound 0047128
hmdb:HMDB00978 chebi:11931 chebi:11932 chebi:1765 chebi:20286 biggM:M_4aphdob keggC:M_C01252 seedM:M_cpd00920 vmhM:M_4aphdob	secondary/obsolete/fantasy identifier