KEGG   COMPOUND: C21082
Entry
C21082                      Compound                               
Name
(5Z,11Z,14Z)-Icosa-5,11,14-trienoyl-CoA
Formula
C41H68N7O17P3S
Exact mass
1055.3605
Mol weight
1056.0016
Structure
Reaction
Enzyme
Other DBs
PubChem: 295369344
KCF data

ATOM        69
            1   C1b C    26.6000  -28.0000
            2   C1b C    25.3400  -28.7000
            3   C1b C    27.7900  -28.7000
            4   C5a C    29.0500  -28.0000
            5   S2a S    30.2400  -28.7000
            6   C1b C    31.4300  -28.0000
            7   C1b C    32.6900  -28.7000
            8   N1b N    33.8800  -28.0000
            9   C5a C    35.0700  -28.7000
            10  C1b C    36.3300  -28.0000
            11  C1b C    37.5200  -28.7000
            12  N1b N    38.7100  -28.0000
            13  C5a C    39.9700  -28.7000
            14  C1c C    41.1600  -28.0000
            15  C1d C    42.3500  -28.7000
            16  C1b C    43.5400  -28.0000
            17  O2b O    44.8000  -28.7000
            18  O5a O    29.0500  -26.6000
            19  O5a O    35.0700  -30.1000
            20  O5a O    39.9700  -30.1000
            21  O1a O    41.1600  -26.6000
            22  C1a C    42.3500  -27.3000
            23  C1a C    42.3500  -30.1000
            24  P1b P    46.2000  -28.7000
            25  O1c O    47.6000  -28.7000
            26  O1c O    46.2000  -30.1000
            27  C1y C    39.6900  -23.7300
            28  C1y C    41.0900  -23.7300
            29  C1y C    41.5100  -22.4000
            30  O2x O    40.3900  -21.5600
            31  C1y C    39.2700  -22.4000
            32  C1b C    42.8400  -21.9800
            33  O1a O    38.8500  -24.8500
            34  O2b O    41.9300  -24.8500
            35  P1b P    43.3300  -24.8500
            36  O1c O    43.3300  -23.4500
            37  O1c O    44.7300  -24.8500
            38  O1c O    43.3300  -26.2500
            39  C8y C    35.1400  -20.5800
            40  C8y C    35.1400  -21.9800
            41  N4y N    37.5900  -21.9800
            42  C8x C    37.5900  -20.5800
            43  N5x N    36.3300  -19.8800
            44  C8y C    33.9500  -19.8800
            45  N5x N    32.6900  -20.5800
            46  C8x C    32.6900  -21.9800
            47  N5x N    33.9500  -22.6800
            48  N1a N    33.9500  -18.4800
            49  O2b O    44.8000  -22.4000
            50  P1b P    46.2000  -22.4000
            51  O1c O    46.2000  -21.0000
            52  O1c O    47.6000  -22.4000
            53  O2c O    46.2000  -25.6200
            54  C2b C    24.1393  -27.9801
            55  C2b C    22.7393  -27.9801
            56  C1b C    21.6094  -28.7600
            57  C1b C    20.4176  -28.0700
            58  C1b C    19.2051  -28.7700
            59  C1b C    17.9927  -28.0700
            60  C2b C    16.7803  -28.7700
            61  C2b C    15.3803  -28.7700
            62  C1b C    14.1678  -28.0700
            63  C2b C    12.9554  -28.7700
            64  C2b C    11.5554  -28.7700
            65  C1b C    10.3430  -28.0700
            66  C1b C     9.1434  -28.7627
            67  C1b C     7.9541  -28.0760
            68  C1b C     6.7638  -28.7634
            69  C1a C     5.5739  -28.0764
BOND        71
            1     1   2 1
            2     1   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   15  16 1
            16   16  17 1
            17    4  18 2
            18    9  19 2
            19   13  20 2
            20   14  21 1 #Down
            21   15  22 1
            22   15  23 1
            23   17  24 1
            24   24  25 2
            25   24  26 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   27  31 1
            31   29  32 1 #Down
            32   27  33 1 #Up
            33   28  34 1 #Up
            34   34  35 1
            35   35  36 1
            36   35  37 1
            37   35  38 2
            38   39  40 2
            39   40  41 1
            40   41  42 1
            41   42  43 2
            42   39  43 1
            43   39  44 1
            44   44  45 2
            45   45  46 1
            46   46  47 2
            47   40  47 1
            48   44  48 1
            49   31  41 1 #Down
            50   32  49 1
            51   49  50 1
            52   50  51 1
            53   50  52 2
            54   50  53 1
            55   24  53 1
            56    2  54 1
            57   54  55 2
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   60  61 2
            64   61  62 1
            65   62  63 1
            66   63  64 2
            67   64  65 1
            68   65  66 1
            69   66  67 1
            70   67  68 1
            71   68  69 1

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