KEGG   COMPOUND: C09818Help
Entry
C09818                      Compound                               

Name
E-Phenylitaconyl-CoA;
(E)-2-Benzylidenesuccinyl-CoA
Formula
C32H44N7O19P3S
Exact mass
955.1626
Mol weight
955.7135
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Toluene degradation
Metabolic pathways
Microbial metabolism in diverse environments
Degradation of aromatic compounds
Module
M00418  
Toluene degradation, anaerobic, toluene => benzoyl-CoA
Enzyme
1.3.8.3         4.2.1.-
Other DBs
PubChem: 
ChEBI: 
NIKKAJI: 
KCF data Show

ATOM        62
            1   S2a S    14.2800  -23.5200
            2   C1b C    15.4700  -22.8200
            3   C1b C    16.7300  -23.5200
            4   N1b N    17.9200  -22.8200
            5   C5a C    19.1100  -23.5200
            6   C1b C    20.3700  -22.8200
            7   C1b C    21.5600  -23.5200
            8   N1b N    22.7500  -22.8200
            9   C5a C    24.0100  -23.5200
            10  C1c C    25.2000  -22.8200
            11  C1d C    26.3900  -23.5200
            12  C1b C    27.5800  -22.8200
            13  O2b O    28.8400  -23.5200
            14  O5a O    19.1100  -24.9200
            15  O5a O    24.0100  -24.9200
            16  O1a O    25.2000  -21.4200
            17  C1a C    26.3900  -22.1200
            18  C1a C    26.3900  -24.9200
            19  P1b P    30.2400  -23.5200
            20  O1c O    31.6400  -23.5200
            21  O1c O    30.2400  -24.9200
            22  C1y C    23.7300  -18.5500
            23  C1y C    25.1300  -18.5500
            24  C1y C    25.5500  -17.2200
            25  O2x O    24.4300  -16.3800
            26  C1y C    23.3100  -17.2200
            27  C1b C    26.8800  -16.8000
            28  O1a O    22.8900  -19.6700
            29  O2b O    25.9700  -19.6700
            30  P1b P    27.3700  -19.6700
            31  O1c O    27.3700  -18.2700
            32  O1c O    28.7700  -19.6700
            33  O1c O    27.3700  -21.0700
            34  C8y C    19.1800  -15.4000
            35  C8y C    19.1800  -16.8000
            36  N4y N    21.6300  -16.8000
            37  C8x C    21.6300  -15.4000
            38  N5x N    20.3700  -14.7000
            39  C8y C    17.9900  -14.7000
            40  N5x N    16.7300  -15.4000
            41  C8x C    16.7300  -16.8000
            42  N5x N    17.9900  -17.5000
            43  N1a N    17.9900  -13.3000
            44  O2b O    28.8400  -17.2200
            45  P1b P    30.2400  -17.2200
            46  O1c O    30.2400  -15.8200
            47  O1c O    31.6400  -17.2200
            48  O2c O    30.2400  -20.4400
            49  C5a C    13.1600  -22.8900
            50  C2c C    12.0400  -23.5200
            51  O5a O    13.1600  -21.5600
            52  C2b C    12.0400  -25.1300
            53  C1b C    10.9200  -22.8900
            54  C6a C     9.8000  -23.5200
            55  O6a O     9.8000  -24.7100
            56  O6a O     8.6800  -22.8900
            57  C8y C    10.8500  -25.8300
            58  C8x C    10.7800  -27.2300
            59  C8x C     9.5900  -27.8600
            60  C8x C     8.4000  -27.2300
            61  C8x C     8.4000  -25.8300
            62  C8x C     9.5900  -25.1300
BOND        65
            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    5  14 2
            14    9  15 2
            15   10  16 1 #Down
            16   11  17 1
            17   11  18 1
            18   13  19 1
            19   19  20 2
            20   19  21 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   22  26 1
            26   24  27 1 #Down
            27   22  28 1 #Up
            28   23  29 1 #Up
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 2
            33   34  35 2
            34   35  36 1
            35   36  37 1
            36   37  38 2
            37   34  38 1
            38   34  39 1
            39   39  40 2
            40   40  41 1
            41   41  42 2
            42   35  42 1
            43   39  43 1
            44   26  36 1 #Down
            45   27  44 1
            46   44  45 1
            47   45  46 1
            48   45  47 2
            49   45  48 1
            50   19  48 1
            51    1  49 1
            52   49  50 1
            53   49  51 2
            54   50  52 2
            55   50  53 1
            56   53  54 1
            57   54  55 2
            58   54  56 1
            59   52  57 1
            60   57  58 2
            61   58  59 1
            62   59  60 2
            63   60  61 1
            64   61  62 2
            65   57  62 1

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