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

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4-oxo-4-(pyridin-3-yl)butanoate

	Properties	Image
MNX_ID	MNXM97045
reference	chebi:66942
formula	C₉H₈NO₃
global charge	-1
mol weight	178.167
InChIKey	JGSUNMCABQUBOY-UHFFFAOYSA-M
InChI	InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)/p-1
SMILES	O=C([O-])CCC(=O)C1=CN=CC=C1

MNX internals

InChI (mnx)	InChI=1/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)
SMILES (mnx)	[CH:1]1=[CH:2][C:7]([C:8]([CH2:3][CH2:4][C:9](=[O:12])[OH:13])=[O:11])=[CH:6][N:10]=[CH:5]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	14
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:66942 chebi:66942 JGSUNMCABQUBOY-UHFFFAOYSA-M	4-oxo-4-(pyridin-3-yl)butanoate
seed.compound:cpd20823 seedM:cpd20823 JGSUNMCABQUBOY-UHFFFAOYSA-M	3-Succinoylpyridine 3-succinoyl-pyridine 3-succinoylpyridine 4-Oxo-4-(pyridin-3-yl)butanoate 4-oxo-4-(3-pyridyl)-butanoate 4-oxo-4-(3-pyridyl)-butanoic acid gamma-oxo-3-pyridinebutanoate gamma-oxo-3-pyridinebutanoic acid
hmdb:HMDB0000992 JGSUNMCABQUBOY-UHFFFAOYSA-N	3-Succinoylpyridine 3-succinoylpyridine 4-OPC4a 4-oxo-4-(3-Pyridyl)-butanoate 4-oxo-4-(3-Pyridyl)-butanoic acid 4-oxo-4-(3-Pyridyl)-butyrate 4-oxo-4-(3-Pyridyl)-butyric acid 4-oxo-4-(3-Pyridyl)butanoic acid 4-oxo-4-(3-Pyridyl)butyric acid 4-oxo-4-(Pyridin-3-yl)butanoate 4-oxo-4-(Pyridin-3-yl)butanoic acid 4-oxo-4-(Pyridin-3-yl)butyrate 4-oxo-4-(Pyridin-3-yl)butyric acid 4-oxo-4-(pyridin-3-yl)butanoic acid g-oxo-3-Pyridinebutanoate g-oxo-3-Pyridinebutanoic acid g-oxo-3-Pyridinebutyrate g-oxo-3-Pyridinebutyric acid gamma-oxo-3-Pyridinebutanoate gamma-oxo-3-Pyridinebutanoic acid gamma-oxo-3-Pyridinebutyrate gamma-oxo-3-Pyridinebutyric acid gamma-oxo-3-pyridinebutanoate gamma-oxo-3-pyridinebutanoic acid gamma-oxo-3-pyridinebutyrate gamma-oxo-3-pyridinebutyric acid
kegg.compound:C19569 keggC:C19569 JGSUNMCABQUBOY-UHFFFAOYSA-N	3-Succinoylpyridine 4-Oxo-4-(pyridin-3-yl)butanoate
vmhM:M00917 vmhmetabolite:M00917 JGSUNMCABQUBOY-UHFFFAOYSA-N	3-Succinoylpyridine 4-oxo-4-(pyridin-3-yl)butanoic acid
seed.compound:cpd28761 seedM:cpd28761	3-succinoylpyridine 4-oxo-4-(3-pyridyl)-butanoate 4-oxo-4-(3-pyridyl)-butanoic acid gamma-oxo-3-pyridinebutanoate gamma-oxo-3-pyridinebutanoic acid
metacyc.compound:CPD-14094 metacycM:CPD-14094 JGSUNMCABQUBOY-UHFFFAOYSA-M	4-oxo-4-(3-pyridyl)-butanoate 3-succinoyl-pyridine 3-succinoylpyridine 4-oxo-4-(3-pyridyl)-butanoic acid gamma-oxo-3-pyridinebutanoate gamma-oxo-3-pyridinebutanoic acid
CHEBI:66951 chebi:66951 JGSUNMCABQUBOY-UHFFFAOYSA-N	4-oxo-4-(pyridin-3-yl)butanoic acid 3-succinoylpyridine 4-oxo-4-(3-pyridyl)-butanoic acid 4-oxo-4-(3-pyridyl)-butyric acid 4-oxo-4-(pyridin-3-yl)butyric acid gamma-oxo-3-pyridinebutanoic acid gamma-oxo-3-pyridinebutyric acid
envipath:...3faeeb9757e5 envipathM:...3faeeb9757e5 JGSUNMCABQUBOY-UHFFFAOYSA-M	compound 0072165
hmdb:HMDB00992 keggC:M_C19569 seedM:M_cpd20823 seedM:M_cpd28761 vmhM:M_M00917	secondary/obsolete/fantasy identifier