KEGG   COMPOUND: C00164
Entry
C00164                      Compound                               
Name
Acetoacetate;
3-Oxobutanoic acid;
beta-Ketobutyric acid;
Acetoacetic acid
Formula
C4H6O3
Exact mass
102.0317
Mol weight
102.09
Structure
Reaction
R00410 R01357 R01358 R01359 R01360 R01361 R01364 R01365
R01366 R01367 R03225 R05713 R05735 R10564 R13359 R13360
R13361
Pathway
map00280  Valine, leucine and isoleucine degradation
map00310  Lysine degradation
map00350  Tyrosine 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
Network
nt06016  Phenylalanine and tyrosine metabolism
Enzyme
1.1.1.30        1.1.99.24       1.8.1.5         2.3.1.247       
2.3.1.317       2.3.1.318       2.3.1.319       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
Other DBs
CAS: 541-50-4
PubChem: 3464
ChEBI: 13705 15344
LIPIDMAPS: LMFA01060003
KNApSAcK: C00007458
PDB-CCD: AAE[PDBj]
NIKKAJI: J4.508J
LinkDB
KCF data

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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