KEGG   COMPOUND: C11945Help
Entry
C11945                      Compound                               

Name
trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA
Formula
C31H50N7O17P3S
Exact mass
917.2197
Mol weight
917.7517
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Limonene and pinene degradation
Enzyme
4.2.1.17        6.2.1.-
Other DBs
PubChem: 
ChEBI: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        59
            1   S2a S    12.4600  -20.5800
            2   C1b C    13.6500  -19.8800
            3   C1b C    14.9100  -20.5800
            4   N1b N    16.1000  -19.8800
            5   C5a C    17.2900  -20.5800
            6   C1b C    18.5500  -19.8800
            7   C1b C    19.7400  -20.5800
            8   N1b N    20.9300  -19.8800
            9   C5a C    22.1900  -20.5800
            10  C1c C    23.3800  -19.8800
            11  C1d C    24.5700  -20.5800
            12  C1b C    25.7600  -19.8800
            13  O2b O    27.0200  -20.5800
            14  O5a O    17.2900  -21.9800
            15  O5a O    22.1900  -21.9800
            16  O1a O    23.3800  -18.4800
            17  C1a C    24.5700  -19.1800
            18  C1a C    24.5700  -21.9800
            19  P1b P    28.4200  -20.5800
            20  O1c O    29.8200  -20.5800
            21  O1c O    28.4200  -21.9800
            22  C1y C    21.9100  -15.6100
            23  C1y C    23.3100  -15.6100
            24  C1y C    23.7300  -14.2800
            25  O2x O    22.6100  -13.4400
            26  C1y C    21.4900  -14.2800
            27  C1b C    25.0600  -13.8600
            28  O1a O    21.0700  -16.7300
            29  O2b O    24.1500  -16.7300
            30  P1b P    25.5500  -16.7300
            31  O1c O    25.5500  -15.3300
            32  O1c O    26.9500  -16.7300
            33  O1c O    25.5500  -18.1300
            34  C8y C    17.3600  -12.4600
            35  C8y C    17.3600  -13.8600
            36  N4y N    19.8100  -13.8600
            37  C8x C    19.8100  -12.4600
            38  N5x N    18.5500  -11.7600
            39  C8y C    16.1700  -11.7600
            40  N5x N    14.9100  -12.4600
            41  C8x C    14.9100  -13.8600
            42  N5x N    16.1700  -14.5600
            43  N1a N    16.1700  -10.3600
            44  O2b O    27.0200  -14.2800
            45  P1b P    28.4200  -14.2800
            46  O1c O    28.4200  -12.8800
            47  O1c O    29.8200  -14.2800
            48  O2c O    28.4200  -17.5000
            49  C2c C    11.4800  -22.6100
            50  C2b C    12.6000  -23.2400
            51  C1b C    12.6000  -24.5000
            52  C2c C    11.4800  -25.2000
            53  C2a C    10.3600  -24.5700
            54  C1a C    10.3600  -23.2400
            55  C1c C    11.4800  -26.4600
            56  C1a C    12.6000  -27.0900
            57  C1a C    10.3600  -27.0900
            58  C5a C    11.4800  -21.3500
            59  O5a O    10.3600  -20.6500
BOND        61
            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   50  51 1
            52   51  52 1
            53   52  53 2
            54   54  49 1
            55   52  55 1
            56   55  56 1
            57   55  57 1
            58   49  50 2
            59    1  58 1
            60   58  49 1
            61   58  59 2

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