KEGG   COMPOUND: C16169
Entry
C16169                      Compound                               

Name
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoyl-CoA
Formula
C43H66N7O17P3S
Exact mass
1077.3449
Mol weight
1078.0071
Structure
Reaction
Pathway
map01040  Biosynthesis of unsaturated fatty acids
map01100  Metabolic pathways
map01212  Fatty acid metabolism
Module
M00861  beta-Oxidation, peroxisome, VLCFA
Enzyme
2.3.1.16        2.3.1.176       3.1.2.2
Brite
Lipids [BR:br08002]
 FA  Fatty acyls
  FA07 Fatty esters
   FA0705 Fatty acyl CoAs
    C16169  (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoyl-CoA
Other DBs
PubChem: 47205479
ChEBI: 65132
NIKKAJI: J2.798.501G
KCF data

ATOM        71
            1   S2a S    30.1700  -25.6900
            2   C1b C    31.3600  -24.9900
            3   C1b C    32.6200  -25.6900
            4   N1b N    33.8100  -24.9900
            5   C5a C    35.0000  -25.6900
            6   C1b C    36.2600  -24.9900
            7   C1b C    37.4500  -25.6900
            8   N1b N    38.6400  -24.9900
            9   C5a C    39.9000  -25.6900
            10  C1c C    41.0900  -24.9900
            11  C1d C    42.2800  -25.6900
            12  C1b C    43.4700  -24.9900
            13  O2b O    44.7300  -25.6900
            14  O5a O    35.0000  -27.0900
            15  O5a O    39.9000  -27.0900
            16  O1a O    41.0900  -23.5900
            17  C1a C    42.2800  -24.2900
            18  C1a C    42.2800  -27.0900
            19  P1b P    46.1300  -25.6900
            20  O1c O    47.5300  -25.6900
            21  O1c O    46.1300  -27.0900
            22  C1y C    39.6200  -20.7200
            23  C1y C    41.0200  -20.7200
            24  C1y C    41.4400  -19.3900
            25  O2x O    40.3200  -18.5500
            26  C1y C    39.2000  -19.3900
            27  C1b C    42.7700  -18.9700
            28  O1a O    38.7800  -21.8400
            29  O2b O    41.8600  -21.8400
            30  P1b P    43.2600  -21.8400
            31  O1c O    43.2600  -20.4400
            32  O1c O    44.6600  -21.8400
            33  O1c O    43.2600  -23.2400
            34  C8y C    35.0700  -17.5700
            35  C8y C    35.0700  -18.9700
            36  N4y N    37.5200  -18.9700
            37  C8x C    37.5200  -17.5700
            38  N5x N    36.2600  -16.8700
            39  C8y C    33.8800  -16.8700
            40  N5x N    32.6200  -17.5700
            41  C8x C    32.6200  -18.9700
            42  N5x N    33.8800  -19.6700
            43  N1a N    33.8800  -15.4700
            44  O2b O    44.7300  -19.3900
            45  P1b P    46.1300  -19.3900
            46  O1c O    46.1300  -17.9900
            47  O1c O    47.5300  -19.3900
            48  O2c O    46.1300  -22.6100
            49  C5a C    29.0500  -24.9900
            50  O5a O    29.0500  -23.7300
            51  C1b C    27.8600  -25.6900
            52  C1b C    26.6700  -24.9900
            53  C2b C    25.4800  -25.6900
            54  C2b C    24.0800  -25.6900
            55  C1b C    22.8900  -24.9900
            56  C2b C    21.6300  -25.6900
            57  C2b C    20.2300  -25.6900
            58  C1b C    19.0400  -24.9900
            59  C2b C    17.7800  -25.6900
            60  C2b C    16.3800  -25.6900
            61  C1b C    15.1200  -24.9900
            62  C2b C    13.9300  -25.6900
            63  C2b C    12.5300  -25.6900
            64  C1b C    11.3400  -24.9900
            65  C2b C    10.0800  -25.6900
            66  C2b C     8.6800  -25.6900
            67  C1b C     7.4900  -24.9900
            68  C2b C     6.3000  -25.6900
            69  C2b C     4.9000  -25.6900
            70  C1b C     3.6400  -24.9900
            71  C1a C     2.4500  -25.6900
BOND        73
            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   53  52 1
            56   53  54 2
            57   54  55 1
            58   55  56 1
            59   56  57 2
            60   57  58 1
            61   58  59 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

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