KEGG   COMPOUND: C00164Help
Entry
C00164                      Compound                               

Name
Acetoacetate;
3-Oxobutanoic acid;
beta-Ketobutyric acid;
Acetoacetic acid
Formula
C4H6O3
Exact mass
102.0317
Mol weight
102.0886
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00072  Synthesis and degradation of ketone bodies
map00280  Valine, leucine and isoleucine degradation
map00310  Lysine degradation
map00350  Tyrosine metabolism
map00640  Propanoate metabolism
map00643  Styrene degradation
map00650  Butanoate metabolism
map01100  Metabolic pathways
map01120  Microbial metabolism in diverse environments
map02020  Two-component system
Module
M00036  Leucine degradation, leucine => acetoacetate + acetyl-CoA
M00044  Tyrosine degradation, tyrosine => homogentisate
M00088  Ketone body biosynthesis, acetyl-CoA => acetoacetate/3-hydroxybutyrate/acetone
Enzyme
1.1.1.30        1.1.99.24       1.8.1.5         2.3.1.247       
2.8.3.5         2.8.3.8         2.8.3.9         3.1.2.11        
3.7.1.2         4.1.1.4         4.1.3.4         4.2.1.27        
6.2.1.16        6.4.1.6
Brite
Compounds with biological roles [BR:br08001]
 Organic acids
  Carboxylic acids
   3-Oxocarboxylic acids
    C00164  Acetoacetate; 3-Oxobutanoate
Lipids [BR:br08002]
 FA  Fatty acyls
  FA01 Fatty Acids and Conjugates
   FA0106 Oxo fatty acids
    C00164  3-Oxobutanoic acid
BRITE hierarchy
Other DBs
CAS: 541-50-4
PubChem: 3464
ChEBI: 13705 15344
ChEMBL: CHEMBL1230762
LIPIDMAPS: LMFA01060003
LipidBank: DFA0387
KNApSAcK: C00007458
PDB-CCD: AAE[PDBj]
3DMET: B00047
NIKKAJI: J4.508J
LinkDB All DBs
KCF data Show

ATOM        7
            1   C5a C    25.2700  -21.0000
            2   C1b C    26.4600  -21.6300
            3   C1a C    24.0100  -21.7000
            4   O5a O    25.2700  -19.6000
            5   C6a C    27.6500  -20.9300
            6   O6a O    27.6500  -19.5300
            7   O6a O    28.9100  -21.6300
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 2
            6     5   7 1

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