KEGG   COMPOUND: C16169Help
Entry
C16169                      Compound                               

Name
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoyl-CoA
Formula
C43H66N7O17P3S
Exact mass
1077.3449
Mol weight
1078.0071
Structure
Mol fileKCF fileDB search
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
BRITE hierarchy
Other DBs
PubChem: 47205479
ChEBI: 65132
NIKKAJI: J2.798.501G
KCF data Show

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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