KEGG   COMPOUND: C16531Help
Entry
C16531                      Compound                               

Name
Docosenoyl-CoA;
(13Z)-Docosenoyl-CoA
Formula
C43H76N7O17P3S
Exact mass
1087.4231
Mol weight
1088.0865
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map01040  Biosynthesis of unsaturated fatty acids
map01212  Fatty acid metabolism
Enzyme
3.1.2.-
Brite
Lipids [BR:br08002]
 FA  Fatty acyls
  FA07 Fatty esters
   FA0705 Fatty acyl CoAs
    C16531  (13Z)-Docosenoyl-CoA
BRITE hierarchy
Other DBs
PubChem: 51090860
ChEBI: 80548
NIKKAJI: J2.803.675B
KCF data Show

ATOM        71
            1   C1b C    25.6200  -21.0700
            2   C1b C    24.5000  -20.3700
            3   C1b C    23.3100  -21.0700
            4   C1b C    22.0500  -20.3700
            5   C1b C    20.9300  -21.0700
            6   C1b C    19.8100  -20.3700
            7   C1b C    18.5500  -21.0700
            8   C1b C    17.4300  -20.3700
            9   C1b C    16.2400  -21.0700
            10  C1b C    14.9800  -20.3700
            11  C1b C    13.8600  -21.0700
            12  C2b C    12.6700  -20.3700
            13  C2b C    11.2700  -20.3700
            14  C1b C    10.0800  -21.0700
            15  C1b C     8.8900  -20.3700
            16  C1b C     7.7000  -21.0700
            17  C1b C     6.5100  -20.3700
            18  C1b C     5.3200  -21.0700
            19  C1b C     4.1300  -20.3700
            20  C1b C     2.9400  -21.0700
            21  C1a C     1.7500  -20.3700
            22  C5a C    26.8800  -20.3700
            23  S2a S    28.0700  -21.0700
            24  C1b C    29.2600  -20.3700
            25  C1b C    30.5200  -21.0700
            26  N1b N    31.7100  -20.3700
            27  C5a C    32.9000  -21.0700
            28  C1b C    34.1600  -20.3700
            29  C1b C    35.3500  -21.0700
            30  N1b N    36.5400  -20.3700
            31  C5a C    37.8000  -21.0700
            32  C1c C    38.9900  -20.3700
            33  C1d C    40.1800  -21.0700
            34  C1b C    41.3700  -20.3700
            35  O2b O    42.6300  -21.0700
            36  O5a O    26.8800  -18.9700
            37  O5a O    32.9000  -22.4700
            38  O5a O    37.8000  -22.4700
            39  O1a O    38.9900  -18.9700
            40  C1a C    40.1800  -19.6700
            41  C1a C    40.1800  -22.4700
            42  P1b P    44.0300  -21.0700
            43  O1c O    45.4300  -21.0700
            44  O1c O    44.0300  -22.4700
            45  C1y C    37.5200  -16.1000
            46  C1y C    38.9200  -16.1000
            47  C1y C    39.3400  -14.7700
            48  O2x O    38.2200  -13.9300
            49  C1y C    37.1000  -14.7700
            50  C1b C    40.6700  -14.3500
            51  O1a O    36.6800  -17.2200
            52  O2b O    39.7600  -17.2200
            53  P1b P    41.1600  -17.2200
            54  O1c O    41.1600  -15.8200
            55  O1c O    42.5600  -17.2200
            56  O1c O    41.1600  -18.6200
            57  C8y C    32.9700  -12.9500
            58  C8y C    32.9700  -14.3500
            59  N4y N    35.4200  -14.3500
            60  C8x C    35.4200  -12.9500
            61  N5x N    34.1600  -12.2500
            62  C8y C    31.7800  -12.2500
            63  N5x N    30.5200  -12.9500
            64  C8x C    30.5200  -14.3500
            65  N5x N    31.7800  -15.0500
            66  N1a N    31.7800  -10.8500
            67  O2b O    42.6300  -14.7700
            68  P1b P    44.0300  -14.7700
            69  O1c O    44.0300  -13.3700
            70  O1c O    45.4300  -14.7700
            71  O2c O    44.0300  -17.9900
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 2
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    1  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   22  36 2
            36   27  37 2
            37   31  38 2
            38   32  39 1 #Down
            39   33  40 1
            40   33  41 1
            41   35  42 1
            42   42  43 2
            43   42  44 1
            44   45  46 1
            45   46  47 1
            46   47  48 1
            47   48  49 1
            48   45  49 1
            49   47  50 1 #Down
            50   45  51 1 #Up
            51   46  52 1 #Up
            52   52  53 1
            53   53  54 1
            54   53  55 1
            55   53  56 2
            56   57  58 2
            57   58  59 1
            58   59  60 1
            59   60  61 2
            60   57  61 1
            61   57  62 1
            62   62  63 2
            63   63  64 1
            64   64  65 2
            65   58  65 1
            66   62  66 1
            67   49  59 1 #Down
            68   50  67 1
            69   67  68 1
            70   68  69 1
            71   68  70 2
            72   68  71 1
            73   42  71 1

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