KEGG   COMPOUND: C00332Help
Entry
C00332                      Compound                               

Name
Acetoacetyl-CoA;
Acetoacetyl coenzyme A;
3-Acetoacetyl-CoA
Formula
C25H40N7O18P3S
Exact mass
851.1363
Mol weight
851.6075
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Fatty acid degradation
Synthesis and degradation of ketone bodies
Valine, leucine and isoleucine degradation
Lysine degradation
Benzoate degradation
Tryptophan metabolism
Pyruvate metabolism
Glyoxylate and dicarboxylate metabolism
Propanoate metabolism
Butanoate metabolism
Carbon fixation pathways in prokaryotes
Terpenoid backbone biosynthesis
Metabolic pathways
Biosynthesis of secondary metabolites
Microbial metabolism in diverse environments
Carbon metabolism
Fatty acid metabolism
Module
M00032  
Lysine degradation, lysine => saccharopine => acetoacetyl-CoA
M00088  
Ketone body biosynthesis, acetyl-CoA => acetoacetate/3-hydroxybutyrate/acetone
M00095  
C5 isoprenoid biosynthesis, mevalonate pathway
M00373  
Ethylmalonyl pathway
M00374  
Dicarboxylate-hydroxybutyrate cycle
M00375  
Hydroxypropionate-hydroxybutylate cycle
Enzyme
1.1.1.35        1.1.1.36        1.1.1.157       2.3.1.9         
2.3.1.194       2.3.3.10        2.8.3.5         2.8.3.8         
2.8.3.9         3.1.2.11        6.2.1.16
Other DBs
CAS: 
1420-36-6
PubChem: 
ChEBI: 
LIPIDMAPS: 
KNApSAcK: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        54
            1   C1b C    29.7500  -37.3800
            2   C5a C    31.0100  -36.6800
            3   S2a S    32.2000  -37.3800
            4   C1b C    33.3900  -36.6800
            5   C1b C    34.6500  -37.3800
            6   N1b N    35.8400  -36.6800
            7   C5a C    37.0300  -37.3800
            8   C1b C    38.2900  -36.6800
            9   C1b C    39.4800  -37.3800
            10  N1b N    40.6700  -36.6800
            11  C5a C    41.9300  -37.3800
            12  C1c C    43.1200  -36.6800
            13  C1d C    44.3100  -37.3800
            14  C1b C    45.5000  -36.6800
            15  O2b O    46.7600  -37.3800
            16  O5a O    31.0100  -35.2800
            17  O5a O    37.0300  -38.7800
            18  O5a O    41.9300  -38.7800
            19  O1a O    43.1200  -35.2800
            20  C1a C    44.3100  -35.9800
            21  C1a C    44.3100  -38.7800
            22  P1b P    48.1600  -37.3800
            23  O1c O    49.5600  -37.3800
            24  O1c O    48.1600  -38.7800
            25  C1y C    41.6500  -32.4100
            26  C1y C    43.0500  -32.4100
            27  C1y C    43.4700  -31.0800
            28  O2x O    42.3500  -30.2400
            29  C1y C    41.2300  -31.0800
            30  C1b C    44.8000  -30.6600
            31  O1a O    40.8100  -33.5300
            32  O2b O    43.8900  -33.5300
            33  P1b P    45.2900  -33.5300
            34  O1c O    45.2900  -32.1300
            35  O1c O    46.6900  -33.5300
            36  O1c O    45.2900  -34.9300
            37  C8y C    37.1000  -29.2600
            38  C8y C    37.1000  -30.6600
            39  N4y N    39.5500  -30.6600
            40  C8x C    39.5500  -29.2600
            41  N5x N    38.2900  -28.5600
            42  C8y C    35.9100  -28.5600
            43  N5x N    34.6500  -29.2600
            44  C8x C    34.6500  -30.6600
            45  N5x N    35.9100  -31.3600
            46  N1a N    35.9100  -27.1600
            47  O2b O    46.7600  -31.0800
            48  P1b P    48.1600  -31.0800
            49  O1c O    48.1600  -29.6800
            50  O1c O    49.5600  -31.0800
            51  O2c O    48.1600  -34.3000
            52  C5a C    28.5493  -36.6601
            53  C1a C    27.3254  -37.3400
            54  O5a O    28.5722  -35.2801
BOND        56
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    2  16 2
            16    7  17 2
            17   11  18 2
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1
            21   15  22 1
            22   22  23 2
            23   22  24 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   25  29 1
            29   27  30 1 #Down
            30   25  31 1 #Up
            31   26  32 1 #Up
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36   37  38 2
            37   38  39 1
            38   39  40 1
            39   40  41 2
            40   37  41 1
            41   37  42 1
            42   42  43 2
            43   43  44 1
            44   44  45 2
            45   38  45 1
            46   42  46 1
            47   29  39 1 #Down
            48   30  47 1
            49   47  48 1
            50   48  49 1
            51   48  50 2
            52   48  51 1
            53   22  51 1
            54    1  52 1
            55   52  53 1
            56   52  54 2

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