KEGG   COMPOUND: C03344Help
Entry
C03344                      Compound                               

Name
2-Methylacetoacetyl-CoA;
2-Methyl-3-acetoacetyl-CoA
Formula
C26H42N7O18P3S
Exact mass
865.152
Mol weight
865.6341
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Valine, leucine and isoleucine degradation
Metabolic pathways
Biosynthesis of secondary metabolites
Biosynthesis of antibiotics
Enzyme
1.1.1.35        1.1.1.178       2.3.1.9         2.3.1.16
Other DBs
PubChem: 
ChEBI: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        55
            1   C1c C     9.8924  -19.1100
            2   C5a C    11.1049  -18.4100
            3   S2a S    12.3173  -19.1100
            4   C1b C    13.5297  -18.4100
            5   C1b C    14.7422  -19.1100
            6   N1b N    15.9546  -18.4100
            7   C5a C    17.1670  -19.1100
            8   C1b C    18.3795  -18.4100
            9   C1b C    19.5919  -19.1100
            10  N1b N    20.8044  -18.4100
            11  C5a C    22.0168  -19.1100
            12  C1c C    23.2292  -18.4100
            13  C1d C    24.4417  -19.1100
            14  C1b C    25.6541  -18.4100
            15  O2b O    26.8665  -19.1100
            16  O5a O    11.1049  -17.0102
            17  O5a O    17.1670  -20.5099
            18  O5a O    22.0168  -20.5096
            19  O1a O    23.2292  -17.0100
            20  C1a C    24.4417  -17.7100
            21  C1a C    24.4417  -20.5100
            22  P1b P    28.2665  -19.1100
            23  O1c O    29.6665  -19.1100
            24  O1c O    28.2665  -20.5100
            25  C1y C    21.7700  -14.1400
            26  C1y C    23.1700  -14.1400
            27  C1y C    23.6026  -12.8085
            28  O2x O    22.4700  -11.9856
            29  C1y C    21.3374  -12.8085
            30  C1b C    24.9222  -12.3797
            31  O1a O    20.9471  -15.2726
            32  O2b O    23.9929  -15.2726
            33  P1b P    25.3929  -15.2726
            34  O1c O    25.3929  -13.8726
            35  O1c O    26.7929  -15.2726
            36  O1c O    25.3929  -16.6726
            37  C8y C    17.2200  -10.9900
            38  C8y C    17.2200  -12.3900
            39  N4y N    19.6449  -12.3900
            40  C8x C    19.6449  -10.9900
            41  N5x N    18.4324  -10.2900
            42  C8y C    16.0076  -10.2900
            43  N5x N    14.7951  -10.9900
            44  C8x C    14.7951  -12.3900
            45  N5x N    16.0076  -13.0900
            46  N1a N    16.0076   -8.8902
            47  O2b O    26.9045  -12.8120
            48  P1b P    28.3045  -12.8120
            49  O1c O    28.3045  -11.4120
            50  O1c O    29.7045  -12.8120
            51  O2c O    28.3045  -16.0320
            52  C5a C     8.6576  -18.4100
            53  C1a C     7.4451  -19.1100
            54  C1a C     9.8979  -20.5097
            55  O5a O     8.6520  -17.0103
BOND        57
            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    1  54 1
            57   52  55 2

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