KEGG   COMPOUND: C06322Help
Entry
C06322                      Compound                               

Name
Cyclohexa-1,5-diene-1-carbonyl-CoA;
Cyclohexa-1,5-dienecarbonyl-CoA;
S-1,5-Cyclohexadiene-1-carboxylate coenzymeA
Formula
C28H42N7O17P3S
Exact mass
873.1571
Mol weight
873.6561
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Benzoate degradation
Metabolic pathways
Microbial metabolism in diverse environments
Degradation of aromatic compounds
Module
M00541  
Benzoyl-CoA degradation, benzoyl-CoA => 3-hydroxypimeloyl-CoA
Enzyme
1.3.7.8         1.3.8.10        1.3.-.-         4.2.1.100
Other DBs
CAS: 
148471-94-7
PubChem: 
ChEBI: 
PDB-CCD: 
NIKKAJI: 
KCF data Show

ATOM        56
            1   C2y C    29.6100  -23.8000
            2   C5a C    30.8700  -23.1000
            3   S2a S    32.0600  -23.8000
            4   C1b C    33.2500  -23.1000
            5   C1b C    34.5100  -23.8000
            6   N1b N    35.7000  -23.1000
            7   C5a C    36.8900  -23.8000
            8   C1b C    38.1500  -23.1000
            9   C1b C    39.3400  -23.8000
            10  N1b N    40.5300  -23.1000
            11  C5a C    41.7900  -23.8000
            12  C1c C    42.9800  -23.1000
            13  C1d C    44.1700  -23.8000
            14  C1b C    45.3600  -23.1000
            15  O2b O    46.6200  -23.8000
            16  O5a O    30.8700  -21.7000
            17  O5a O    36.8900  -25.2000
            18  O5a O    41.7900  -25.2000
            19  O1a O    42.9800  -21.7000
            20  C1a C    44.1700  -22.4000
            21  C1a C    44.1700  -25.2000
            22  P1b P    48.0200  -23.8000
            23  O1c O    49.4200  -23.8000
            24  O1c O    48.0200  -25.2000
            25  C1y C    41.5100  -18.8300
            26  C1y C    42.9100  -18.8300
            27  C1y C    43.3300  -17.5000
            28  O2x O    42.2100  -16.6600
            29  C1y C    41.0900  -17.5000
            30  C1b C    44.6600  -17.0800
            31  O1a O    40.6700  -19.9500
            32  O2b O    43.7500  -19.9500
            33  P1b P    45.1500  -19.9500
            34  O1c O    45.1500  -18.5500
            35  O1c O    46.5500  -19.9500
            36  O1c O    45.1500  -21.3500
            37  C8y C    36.9600  -15.6800
            38  C8y C    36.9600  -17.0800
            39  N4y N    39.4100  -17.0800
            40  C8x C    39.4100  -15.6800
            41  N5x N    38.1500  -14.9800
            42  C8y C    35.7700  -14.9800
            43  N5x N    34.5100  -15.6800
            44  C8x C    34.5100  -17.0800
            45  N5x N    35.7700  -17.7800
            46  N1a N    35.7700  -13.5800
            47  O2b O    46.6200  -17.5000
            48  P1b P    48.0200  -17.5000
            49  O1c O    48.0200  -16.1000
            50  O1c O    49.4200  -17.5000
            51  O2c O    48.0200  -20.7200
            52  C2x C    29.6100  -25.0600
            53  C2x C    28.4900  -23.1000
            54  C2x C    28.4900  -25.7600
            55  C1x C    27.3700  -23.8000
            56  C1x C    27.3700  -25.0600
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 1
            55   52  54 2
            56   53  55 1
            57   54  56 1
            58   55  56 1
            59   53   1 2

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