KEGG   COMPOUND: C21945
Entry
C21945                      Compound                               

Name
cis-Vaccenoyl-CoA;
(11Z)-Octadecenoyl-CoA
Formula
C39H68N7O17P3S
Exact mass
1031.3605
Mol weight
1031.9802
Structure
Pathway
map01040  Biosynthesis of unsaturated fatty acids
Brite
Lipids [BR:br08002]
 FA  Fatty acyls
  FA07 Fatty esters
   FA0705 Fatty acyl CoAs
    C21945  (11Z)-Octadecenoyl-CoA
Other DBs
PubChem: 376218978
KCF data

ATOM        67
            1   C1b C    26.6000  -20.4400
            2   C5a C    27.8600  -19.7400
            3   S2a S    29.0500  -20.4400
            4   C1b C    30.2400  -19.7400
            5   C1b C    31.5000  -20.4400
            6   N1b N    32.6900  -19.7400
            7   C5a C    33.8800  -20.4400
            8   C1b C    35.1400  -19.7400
            9   C1b C    36.3300  -20.4400
            10  N1b N    37.5200  -19.7400
            11  C5a C    38.7800  -20.4400
            12  C1c C    39.9700  -19.7400
            13  C1d C    41.1600  -20.4400
            14  C1b C    42.3500  -19.7400
            15  O2b O    43.6100  -20.4400
            16  O5a O    27.8600  -18.3400
            17  O5a O    33.8800  -21.8400
            18  O5a O    38.7800  -21.8400
            19  O1a O    39.9700  -18.3400
            20  C1a C    41.1600  -19.0400
            21  C1a C    41.1600  -21.8400
            22  P1b P    45.0100  -20.4400
            23  O1c O    46.4100  -20.4400
            24  O1c O    45.0100  -21.8400
            25  C1y C    38.5000  -15.4700
            26  C1y C    39.9000  -15.4700
            27  C1y C    40.3200  -14.1400
            28  O2x O    39.2000  -13.3000
            29  C1y C    38.0800  -14.1400
            30  C1b C    41.6500  -13.7200
            31  O1a O    37.6600  -16.5900
            32  O2b O    40.7400  -16.5900
            33  P1b P    42.1400  -16.5900
            34  O1c O    42.1400  -15.1900
            35  O1c O    43.5400  -16.5900
            36  O1c O    42.1400  -17.9900
            37  C8y C    33.9500  -12.3200
            38  C8y C    33.9500  -13.7200
            39  N4y N    36.4000  -13.7200
            40  C8x C    36.4000  -12.3200
            41  N5x N    35.1400  -11.6200
            42  C8y C    32.7600  -11.6200
            43  N5x N    31.5000  -12.3200
            44  C8x C    31.5000  -13.7200
            45  N5x N    32.7600  -14.4200
            46  N1a N    32.7600  -10.2200
            47  O2b O    43.6100  -14.1400
            48  P1b P    45.0100  -14.1400
            49  O1c O    45.0100  -12.7400
            50  O1c O    46.4100  -14.1400
            51  O2c O    45.0100  -17.3600
            52  C1b C    25.4100  -19.7400
            53  C1b C    24.2200  -20.4400
            54  C1b C    22.9600  -19.7400
            55  C1b C    21.7700  -20.4400
            56  C1b C    20.5800  -19.7400
            57  C1b C    19.3900  -20.4400
            58  C1b C    18.1300  -19.7400
            59  C1b C    16.9400  -20.4400
            60  C2b C    15.7500  -19.7400
            61  C2b C    14.0700  -19.7400
            62  C1b C    12.8800  -20.4400
            63  C1b C    11.6900  -19.7400
            64  C1b C    10.5000  -20.4400
            65  C1b C     9.3100  -19.7400
            66  C1b C     8.1200  -20.4400
            67  C1a C     6.9300  -19.7400
BOND        69
            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   13  14 1
            14   14  15 1
            15    2  16 2
            16    7  17 2
            17   11  18 2
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1
            21   15  22 1
            22   22  23 2
            23   22  24 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   25  29 1
            29   27  30 1 #Down
            30   25  31 1 #Up
            31   26  32 1 #Up
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36   37  38 2
            37   38  39 1
            38   39  40 1
            39   40  41 2
            40   37  41 1
            41   37  42 1
            42   42  43 2
            43   43  44 1
            44   44  45 2
            45   38  45 1
            46   42  46 1
            47   29  39 1 #Down
            48   30  47 1
            49   47  48 1
            50   48  49 1
            51   48  50 2
            52   48  51 1
            53   22  51 1
            54    1  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 2
            64   61  62 1
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   65  66 1
            69   66  67 1

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