KEGG   COMPOUND: C21951Help
Entry
C21951                      Compound                               

Name
(13Z,16Z,19Z,22Z,25Z)-Octacosapentaenoyl-CoA
Formula
C49H80N7O17P3S
Exact mass
1163.4544
Mol weight
1164.1825
Structure
Mol fileKCF fileDB search
Pathway
map01040  Biosynthesis of unsaturated fatty acids
map01212  Fatty acid metabolism
Brite
Lipids [BR:br08002]
 FA  Fatty acyls
  FA07 Fatty esters
   FA0705 Fatty acyl CoAs
    C21951  (13Z,16Z,19Z,22Z,25Z)-Octacosapentaenoyl-CoA
BRITE hierarchy
Other DBs
PubChem: 376218984
KCF data Show

ATOM        77
            1   S2a S    44.6600  -20.4400
            2   C1b C    45.8500  -19.7400
            3   C1b C    47.0400  -20.4400
            4   N1b N    48.1600  -19.7400
            5   C5a C    49.2800  -20.4400
            6   C1b C    50.4700  -19.7400
            7   C1b C    51.6600  -20.4400
            8   N1b N    52.7800  -19.7400
            9   C5a C    53.9700  -20.4400
            10  C1c C    55.0900  -19.7400
            11  C1d C    56.2100  -20.4400
            12  C1b C    57.3300  -19.7400
            13  O2b O    58.5900  -20.4400
            14  O5a O    49.2800  -21.7700
            15  O5a O    53.9700  -21.7700
            16  O1a O    55.0900  -18.4100
            17  C1a C    56.2100  -19.0400
            18  C1a C    56.2100  -21.7700
            19  P1b P    59.9200  -20.4400
            20  O1c O    61.2500  -20.4400
            21  O1c O    59.9200  -21.7700
            22  C1y C    53.6900  -15.6800
            23  C1y C    55.0200  -15.6800
            24  C1y C    55.4400  -14.4200
            25  O2x O    54.3900  -13.5800
            26  C1y C    53.2700  -14.4200
            27  C1b C    56.7000  -14.0000
            28  O1a O    52.9200  -16.7300
            29  O2b O    55.8600  -16.7300
            30  P1b P    57.1900  -16.7300
            31  O1c O    57.1900  -15.4000
            32  O1c O    58.5200  -16.7300
            33  O1c O    57.1900  -18.0600
            34  C8y C    49.3500  -12.6700
            35  C8y C    49.3500  -14.0000
            36  N4y N    51.6600  -14.0000
            37  C8x C    51.6600  -12.6700
            38  N5x N    50.4700  -11.9700
            39  C8y C    48.2300  -11.9700
            40  N5x N    47.0400  -12.6700
            41  C8x C    47.0400  -14.0000
            42  N5x N    48.2300  -14.7000
            43  N1a N    48.2300  -10.6400
            44  O2b O    58.5900  -14.4200
            45  P1b P    59.9200  -14.4200
            46  O1c O    59.9200  -13.0900
            47  O1c O    61.2500  -14.4200
            48  O2c O    59.9200  -17.5000
            49  C5a C    43.6100  -19.7400
            50  O5a O    43.6100  -18.4800
            51  C1b C    42.4900  -20.4400
            52  C1b C    41.3700  -19.7400
            53  C1b C    40.1800  -20.4400
            54  C1b C    38.9900  -19.7400
            55  C1b C    37.8700  -20.4400
            56  C1b C    36.6800  -19.7400
            57  C1b C    35.5600  -20.4400
            58  C1b C    34.3700  -19.7400
            59  C1b C    33.1100  -20.4400
            60  C1b C    31.9200  -19.7400
            61  C1b C    30.7300  -20.4400
            62  C2b C    29.6100  -19.7400
            63  C2b C    28.2800  -19.7400
            64  C1b C    27.1600  -20.4400
            65  C2b C    25.9700  -19.7400
            66  C2b C    24.6400  -19.7400
            67  C1b C    23.5200  -20.4400
            68  C2b C    22.3300  -19.7400
            69  C2b C    21.0000  -19.7400
            70  C1b C    19.8100  -20.4400
            71  C2b C    18.6900  -19.7400
            72  C2b C    17.4300  -19.7400
            73  C1b C    16.2400  -20.4400
            74  C2b C    15.0500  -19.7400
            75  C2b C    13.7200  -19.7400
            76  C1b C    12.5300  -20.4400
            77  C1a C    11.4100  -19.7400
BOND        79
            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 2
            53   49  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   60  61 1
            64   61  62 1
            65   62  63 2
            66   63  64 1
            67   64  65 1
            68   65  66 2
            69   66  67 1
            70   67  68 1
            71   68  69 2
            72   69  70 1
            73   70  71 1
            74   71  72 2
            75   72  73 1
            76   73  74 1
            77   74  75 2
            78   75  76 1
            79   76  77 1

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