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

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4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoate

	Properties	Image
MNX_ID	MNXM4997
reference	chebi:157756
formula	C₁₀H₈NO₅
global charge	-1
mol weight	222.176
InChIKey	YCJNYHCCOXVYAF-UHFFFAOYSA-M
InChI	InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/p-1
SMILES	NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1O

MNX internals

InChI (mnx)	InChI=1/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)
SMILES (mnx)	[CH:1]1=[CH:2][C:5]([C:7]([CH2:4][C:8]([C:10]([OH:15])=[O:16])=[O:14])=[O:13])=[C:9]([NH2:11])[C:6]([OH:12])=[CH:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	9
in models (compartimentalized)	6

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:CPD-11552 metacycM:CPD-11552 CHEBI:157756 chebi:157756 YCJNYHCCOXVYAF-UHFFFAOYSA-M	4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoate
sabiork.compound:8032 sabiorkM:8032 kegg.compound:C05645 keggC:C05645 YCJNYHCCOXVYAF-UHFFFAOYSA-N	4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate
seed.compound:cpd03356 seedM:cpd03356 YCJNYHCCOXVYAF-UHFFFAOYSA-M	4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoate
vmhM:42A3HP24DB vmhmetabolite:42A3HP24DB YCJNYHCCOXVYAF-UHFFFAOYSA-M	4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
hmdb:HMDB0004083 YCJNYHCCOXVYAF-UHFFFAOYSA-N	4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 2-Amino-3-hydroxy-a,g-dioxobenzenebutanoate 2-Amino-3-hydroxy-a,g-dioxobenzenebutanoic acid 2-Amino-3-hydroxy-alpha,gamma-dioxobenzenebutanoate 2-Amino-3-hydroxy-alpha,gamma-dioxobenzenebutanoic acid 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
CHEBI:27593 chebi:27593 YCJNYHCCOXVYAF-UHFFFAOYSA-N	4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid 2-amino-3-hydroxy-alpha,gamma-dioxobenzenebutanoic acid
hmdb:HMDB04083 chebi:1762 chebi:20284 keggC:M_C05645 seedM:M_cpd03356 vmhM:M_42A3HP24DB	secondary/obsolete/fantasy identifier