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

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acetoacetate

	Properties	Image
MNX_ID	MNXM729595
reference	chebi:13705
formula	C₄H₅O₃
global charge	-1
mol weight	101.081
InChIKey	WDJHALXBUFZDSR-UHFFFAOYSA-M
InChI	InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1
SMILES	CC(=O)CC(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
SMILES (mnx)	[CH3:1][C:3]([CH2:2][C:4](=[O:6])[OH:7])=[O:5]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	63
in models (compartimentalized)	51

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-29666 reactomeM:R-ALL-29666 CHEBI:13705 chebi:13705 WDJHALXBUFZDSR-UHFFFAOYSA-M	acetoacetate 3-oxobutanoate Acetoacetate Acetoacetate ion(1-) Butanoic acid, 3-oxo-, ion(1-)
bigg.metabolite:acac biggM:acac envipath:...5be3d9719096 envipathM:...5be3d9719096 WDJHALXBUFZDSR-UHFFFAOYSA-M	Acetoacetate
sabiork.compound:1956 sabiorkM:1956 WDJHALXBUFZDSR-UHFFFAOYSA-M	Acetoacetate 3-Oxobutanoate 3-Oxobutanoic acid 3-Oxobutyrate Acetoacetic acid beta-Ketobutyric acid
seed.compound:cpd00142 seedM:cpd00142 WDJHALXBUFZDSR-UHFFFAOYSA-M	Acetoacetate 3-Oxobutanoic acid 3-ketobutyrate 3-oxobutanate 3-oxobutanoic acid 3-oxobutyric acid Acetoacetic acid acac acetoacetate acetoacetic acid beta-Ketobutyric acid beta-ketobutyric acid diacetic acid oxobutyrate
kegg.compound:C00164 keggC:C00164 WDJHALXBUFZDSR-UHFFFAOYSA-N	Acetoacetate 3-Oxobutanoic acid Acetoacetic acid beta-Ketobutyric acid
vmhM:acac vmhmetabolite:acac WDJHALXBUFZDSR-UHFFFAOYSA-M	Acetoacetate 3-oxobutanoic acid
envipath:...af5789c697c6 envipathM:...af5789c697c6 envipath:...3564ba1b5f7c envipathM:...3564ba1b5f7c WDJHALXBUFZDSR-UHFFFAOYSA-N	Acetoacetic acid
hmdb:HMDB0000060 WDJHALXBUFZDSR-UHFFFAOYSA-N	Acetoacetic acid 3-Ketobutanoate 3-Ketobutanoic acid 3-Ketobutyrate 3-Ketobutyric acid 3-Oxobutanoate 3-Oxobutanoic acid 3-Oxobutyrate 3-Oxobutyric acid 3-oxo-Butanoate 3-oxo-Butanoic acid 3-oxobutanoic acid Acetoacetate Acetoacetic acid, calcium salt Acetoacetic acid, lithium salt Acetoacetic acid, sodium salt Diacetate Diacetic acid Oxobutyrate Sodium acetoacetate acetoacetic acid b-Ketobutyrate b-Ketobutyric acid beta-Ketobutyrate beta-Ketobutyric acid beta-ketobutyrate beta-ketobutyric acid
lipidmaps:LMFA01060003 lipidmapsM:LMFA01060003 WDJHALXBUFZDSR-UHFFFAOYSA-N	Acetoacetic acid 3-oxo-butanoic acid FA 4:1 O beta-ketobutyric acid
SLM:000000867 slm:000000867 WDJHALXBUFZDSR-UHFFFAOYSA-M	acetoacetate
hmdb:HMDB0304256 WDJHALXBUFZDSR-UHFFFAOYSA-M	acetoacetate 3-Ketobutyrate 3-Oxobutyric acid 3-oxobutanoate Acetoacetate ion(1-) Acetoacetic acid Acetoacetic acid ion(1-) Acetoacetic acid, calcium salt Acetoacetic acid, lithium salt Acetoacetic acid, sodium salt Butanoate, 3-oxo-, ion(1-) Butanoic acid, 3-oxo-, ion(1-) Oxobutyrate Sodium acetoacetate
metacyc.compound:3-KETOBUTYRATE metacycM:3-KETOBUTYRATE WDJHALXBUFZDSR-UHFFFAOYSA-M	acetoacetate 3-ketobutyrate 3-oxobutanate 3-oxobutanoic acid 3-oxobutyric acid acetoacetic acid beta-ketobutyric acid diacetic acid oxobutyrate
reactome:R-ALL-433680 reactomeM:R-ALL-433680 reactome:R-ALL-73909 reactomeM:R-ALL-73909 CHEBI:15344 chebi:15344 WDJHALXBUFZDSR-UHFFFAOYSA-N	acetoacetic acid 3-Ketobutyric acid 3-Oxobutanoic acid 3-Oxobutyric acid 3-ketobutanoic acid 3-oxobutanoic acid Acetoacetic acid beta-Ketobutyric acid
envipath:...f1b459bc5a3f envipathM:...f1b459bc5a3f WDJHALXBUFZDSR-UHFFFAOYSA-M	compound 0000603
envipath:...c9e1f3655a36 envipathM:...c9e1f3655a36 WDJHALXBUFZDSR-UHFFFAOYSA-M	compound 0037942
envipath:...6750e564b19d envipathM:...6750e564b19d WDJHALXBUFZDSR-UHFFFAOYSA-M	compound 0040240
hmdb:HMDB00060 chebi:22172 chebi:2391 chebi:40507 biggM:M_acac keggC:M_C00164 seedM:M_cpd00142 vmhM:M_acac	secondary/obsolete/fantasy identifier