KEGG   COMPOUND: C21963Help
Entry
C21963                      Compound                               

Name
(13Z,16Z,19Z,22Z)-Octacosatetraenoyl-CoA
Formula
C49H82N7O17P3S
Exact mass
1165.4701
Mol weight
1166.1984
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
    C21963  (13Z,16Z,19Z,22Z)-Octacosatetraenoyl-CoA
BRITE hierarchy
Other DBs
PubChem: 376218996
LinkDB All DBs
KCF data Show

ATOM        77
            1   S2a S    35.6300  -20.3000
            2   C1b C    36.7500  -19.6000
            3   C1b C    38.0100  -20.3000
            4   N1b N    39.1300  -19.6000
            5   C5a C    40.2500  -20.3000
            6   C1b C    41.3700  -19.6000
            7   C1b C    42.4900  -20.3000
            8   N1b N    43.6100  -19.6000
            9   C5a C    44.8700  -20.3000
            10  C1c C    45.9900  -19.6000
            11  C1d C    47.1100  -20.3000
            12  C1b C    48.2300  -19.6000
            13  O2b O    49.4200  -20.3000
            14  O5a O    40.2500  -21.6300
            15  O5a O    44.8700  -21.6300
            16  O1a O    45.9900  -18.2700
            17  C1a C    47.1100  -18.9700
            18  C1a C    47.1100  -21.6300
            19  P1b P    50.7500  -20.3000
            20  O1c O    52.0800  -20.3000
            21  O1c O    50.7500  -21.6300
            22  C1y C    44.5900  -15.5400
            23  C1y C    45.9200  -15.5400
            24  C1y C    46.3400  -14.2800
            25  O2x O    45.2200  -13.5100
            26  C1y C    44.1700  -14.2800
            27  C1b C    47.6000  -13.8600
            28  O1a O    43.7500  -16.5900
            29  O2b O    46.6900  -16.5900
            30  P1b P    48.0200  -16.5900
            31  O1c O    48.0200  -15.2600
            32  O1c O    49.3500  -16.5900
            33  O1c O    48.0200  -17.9200
            34  C8y C    40.3200  -12.5300
            35  C8y C    40.3200  -13.8600
            36  N4y N    42.5600  -13.8600
            37  C8x C    42.5600  -12.5300
            38  N5x N    41.3700  -11.9000
            39  C8y C    39.2000  -11.9000
            40  N5x N    38.0100  -12.5300
            41  C8x C    38.0100  -13.8600
            42  N5x N    39.2000  -14.5600
            43  N1a N    39.2000  -10.5700
            44  O2b O    49.4200  -14.2800
            45  P1b P    50.7500  -14.2800
            46  O1c O    50.7500  -12.9500
            47  O1c O    52.0800  -14.2800
            48  O2c O    50.7500  -17.3600
            49  C5a C    34.5800  -19.6000
            50  O5a O    34.5800  -18.3400
            51  C1b C    33.4600  -20.3000
            52  C1b C    32.3400  -19.6000
            53  C1b C    31.0800  -20.3000
            54  C1b C    29.9600  -19.6000
            55  C1b C    28.8400  -20.3000
            56  C1b C    27.6500  -19.6000
            57  C1b C    26.3900  -20.3000
            58  C1b C    25.2000  -19.6000
            59  C1b C    23.9400  -20.3000
            60  C1b C    22.7500  -19.6000
            61  C1b C    21.5600  -20.3000
            62  C2b C    20.3700  -19.6000
            63  C2b C    19.0400  -19.6000
            64  C1b C    17.9200  -20.3000
            65  C2b C    16.7300  -19.6000
            66  C2b C    15.4000  -19.6000
            67  C1b C    14.2800  -20.3000
            68  C2b C    13.1600  -19.6000
            69  C2b C    11.9000  -19.6000
            70  C1b C    10.6400  -20.3000
            71  C2b C     9.5200  -19.6000
            72  C2b C     8.2600  -19.6000
            73  C1b C     7.0700  -20.3000
            74  C1b C     5.9500  -19.6000
            75  C1b C     4.8300  -20.3000
            76  C1b C     3.6400  -19.6000
            77  C1a C     2.4500  -20.3000
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 1
            78   75  76 1
            79   76  77 1

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