KEGG   COMPOUND: C03231Help
Entry
C03231                      Compound                               

Name
3-Methylglutaconyl-CoA;
trans-3-Methylglutaconyl-CoA;
(E)-3-Methylglutaconyl-1-CoA
Formula
C27H42N7O19P3S
Exact mass
893.1469
Mol weight
893.6442
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Valine, leucine and isoleucine degradation
Metabolic pathways
Module
M00036  
Leucine degradation, leucine => acetoacetate + acetyl-CoA
Enzyme
4.2.1.18        6.4.1.4
Other DBs
PubChem: 
ChEBI: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        57
            1   C2b C     9.6600  -21.1400
            2   C5a C    10.9200  -20.4400
            3   S2a S    12.1100  -21.1400
            4   C1b C    13.3000  -20.4400
            5   C1b C    14.5600  -21.1400
            6   N1b N    15.7500  -20.4400
            7   C5a C    16.9400  -21.1400
            8   C1b C    18.2000  -20.4400
            9   C1b C    19.3900  -21.1400
            10  N1b N    20.5800  -20.4400
            11  C5a C    21.8400  -21.1400
            12  C1c C    23.0300  -20.4400
            13  C1d C    24.2200  -21.1400
            14  C1b C    25.4100  -20.4400
            15  O2b O    26.6700  -21.1400
            16  O5a O    10.9200  -19.0400
            17  O5a O    16.9400  -22.5400
            18  O5a O    21.8400  -22.5400
            19  O1a O    23.0300  -19.0400
            20  C1a C    24.2200  -19.7400
            21  C1a C    24.2200  -22.5400
            22  P1b P    28.0700  -21.1400
            23  O1c O    29.4700  -21.1400
            24  O1c O    28.0700  -22.5400
            25  C1y C    21.5600  -16.1700
            26  C1y C    22.9600  -16.1700
            27  C1y C    23.3800  -14.8400
            28  O2x O    22.2600  -14.0000
            29  C1y C    21.1400  -14.8400
            30  C1b C    24.7100  -14.4200
            31  O1a O    20.7200  -17.2900
            32  O2b O    23.8000  -17.2900
            33  P1b P    25.2000  -17.2900
            34  O1c O    25.2000  -15.8900
            35  O1c O    26.6000  -17.2900
            36  O1c O    25.2000  -18.6900
            37  C8y C    17.0100  -13.0200
            38  C8y C    17.0100  -14.4200
            39  N4y N    19.4600  -14.4200
            40  C8x C    19.4600  -13.0200
            41  N5x N    18.2000  -12.3200
            42  C8y C    15.8200  -12.3200
            43  N5x N    14.5600  -13.0200
            44  C8x C    14.5600  -14.4200
            45  N5x N    15.8200  -15.1200
            46  N1a N    15.8200  -10.9200
            47  O2b O    26.6700  -14.8400
            48  P1b P    28.0700  -14.8400
            49  O1c O    28.0700  -13.4400
            50  O1c O    29.4700  -14.8400
            51  O2c O    28.0700  -18.0600
            52  C2c C     8.4000  -20.4400
            53  C1b C     7.2100  -21.1400
            54  C1a C     8.4000  -19.0400
            55  C6a C     6.0200  -20.4400
            56  O6a O     4.8300  -21.1400
            57  O6a O     6.0200  -19.0400
BOND        59
            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 2
            55   52  53 1
            56   52  54 1
            57   53  55 1
            58   55  56 1
            59   55  57 2

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