KEGG   COMPOUND: C21959Help
Entry
C21959                      Compound                               

Name
(10Z,13Z,16Z,19Z,22Z,25Z)-Octacosahexaenoyl-CoA
Formula
C49H78N7O17P3S
Exact mass
1161.4388
Mol weight
1162.1666
Structure
Mol fileKCF fileDB search
Pathway
map01040  Biosynthesis of unsaturated fatty acids
map01100  Metabolic pathways
map01212  Fatty acid metabolism
Brite
Lipids [BR:br08002]
 FA  Fatty acyls
  FA07 Fatty esters
   FA0705 Fatty acyl CoAs
    C21959  (10Z,13Z,16Z,19Z,22Z,25Z)-Octacosahexaenoyl-CoA
BRITE hierarchy
Other DBs
PubChem: 376218992
KCF data Show

ATOM        77
            1   S2a S    40.1100  -20.5800
            2   C1b C    41.2300  -19.8800
            3   C1b C    42.4200  -20.5800
            4   N1b N    43.6100  -19.8800
            5   C5a C    44.7300  -20.5800
            6   C1b C    45.9200  -19.8800
            7   C1b C    47.0400  -20.5800
            8   N1b N    48.1600  -19.8800
            9   C5a C    49.3500  -20.5800
            10  C1c C    50.5400  -19.8800
            11  C1d C    51.6600  -20.5800
            12  C1b C    52.7800  -19.8800
            13  O2b O    53.9700  -20.5800
            14  O5a O    44.7300  -21.9100
            15  O5a O    49.3500  -21.9100
            16  O1a O    50.5400  -18.5500
            17  C1a C    51.6600  -19.2500
            18  C1a C    51.6600  -21.9100
            19  P1b P    55.3000  -20.5800
            20  O1c O    56.6300  -20.5800
            21  O1c O    55.3000  -21.9100
            22  C1y C    49.1400  -15.8200
            23  C1y C    50.4700  -15.8200
            24  C1y C    50.8200  -14.5600
            25  O2x O    49.7700  -13.7900
            26  C1y C    48.7200  -14.5600
            27  C1b C    52.0800  -14.2100
            28  O1a O    48.3000  -16.9400
            29  O2b O    51.2400  -16.9400
            30  P1b P    52.5700  -16.9400
            31  O1c O    52.5700  -15.6100
            32  O1c O    53.9000  -16.9400
            33  O1c O    52.5700  -18.2700
            34  C8y C    44.8000  -12.8800
            35  C8y C    44.8000  -14.2100
            36  N4y N    47.1100  -14.2100
            37  C8x C    47.1100  -12.8800
            38  N5x N    45.9200  -12.1800
            39  C8y C    43.6800  -12.1800
            40  N5x N    42.4200  -12.8800
            41  C8x C    42.4200  -14.2100
            42  N5x N    43.6800  -14.8400
            43  N1a N    43.6800  -10.8500
            44  O2b O    53.9700  -14.5600
            45  P1b P    55.3000  -14.5600
            46  O1c O    55.3000  -13.2300
            47  O1c O    56.6300  -14.5600
            48  O2c O    55.3000  -17.6400
            49  C5a C    39.0600  -19.8800
            50  O5a O    39.0600  -18.6900
            51  C1b C    37.9400  -20.5800
            52  C1b C    36.6800  -19.8800
            53  C1b C    35.5600  -20.5800
            54  C1b C    34.4400  -19.8800
            55  C1b C    33.2500  -20.5800
            56  C1b C    31.9900  -19.8800
            57  C1b C    30.8000  -20.5800
            58  C1b C    29.6100  -19.8800
            59  C2b C    28.4900  -20.5800
            60  C2b C    27.0900  -20.5800
            61  C1b C    25.9700  -19.8800
            62  C2b C    24.7800  -20.5800
            63  C2b C    23.4500  -20.5800
            64  C1b C    22.3300  -19.8800
            65  C2b C    21.1400  -20.5800
            66  C2b C    19.8100  -20.5800
            67  C1b C    18.6200  -19.8800
            68  C2b C    17.4300  -20.5800
            69  C2b C    16.1000  -20.5800
            70  C1b C    14.9800  -19.8800
            71  C2b C    13.7900  -20.5800
            72  C2b C    12.4600  -20.5800
            73  C1b C    11.3400  -19.8800
            74  C2b C    10.2200  -20.5800
            75  C2b C     8.8900  -20.5800
            76  C1b C     7.6300  -19.8800
            77  C1a C     6.5100  -20.5800
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   59  58 1
            62   59  60 2
            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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