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 search
Reaction
Pathway
map00071  Fatty acid degradation
map00072  Synthesis and degradation of ketone bodies
map00280  Valine, leucine and isoleucine degradation
map00310  Lysine degradation
map00362  Benzoate degradation
map00380  Tryptophan metabolism
map00620  Pyruvate metabolism
map00630  Glyoxylate and dicarboxylate metabolism
map00640  Propanoate metabolism
map00650  Butanoate metabolism
map00720  Carbon fixation pathways in prokaryotes
map00900  Terpenoid backbone biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map01120  Microbial metabolism in diverse environments
map01130  Biosynthesis of antibiotics
map01200  Carbon metabolism
map01212  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
M00849  C5 isoprenoid biosynthesis, mevalonate pathway, archaea
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        2.6.1.111       2.8.3.5         
2.8.3.8         2.8.3.9         3.1.2.11        6.2.1.16        
6.3.2.50
Other DBs
CAS: 1420-36-6
PubChem: 3626
ChEBI: 15345
LIPIDMAPS: LMFA07050030
KNApSAcK: C00007269
PDB-CCD: CAA[PDBj]
3DMET: B04671
NIKKAJI: J298.605A
LinkDB All DBs
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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