KEGG   COMPOUND: C21934Help
Entry
C21934                      Compound                               

Name
Montanoyl-CoA;
Octacosanoyl-CoA
Formula
C49H90N7O17P3S
Exact mass
1173.5327
Mol weight
1174.2619
Structure
Mol fileKCF fileDB search
Pathway
map01040  Biosynthesis of unsaturated fatty acids
map01212  Fatty acid metabolism
Brite
Lipids [BR:br08002]
 FA  Fatty acyls
  FA07 Fatty esters
   FA0705 Fatty acyl CoAs
    C21934  Octacosanoyl-CoA
BRITE hierarchy
Other DBs
PubChem: 376218967
KCF data Show

ATOM        77
            1   C1b C    37.0746  -20.3107
            2   C1b C    35.9396  -19.6431
            3   C1b C    34.8712  -20.3107
            4   C1b C    33.6694  -19.6431
            5   C1b C    32.5343  -20.3107
            6   C1b C    31.4661  -19.6431
            7   C1b C    30.2642  -20.3107
            8   C1b C    29.1291  -19.6431
            9   C1b C    27.9940  -20.3107
            10  C1b C    26.8589  -19.6431
            11  C1b C    25.7239  -20.3107
            12  C1b C    24.5888  -19.6431
            13  C1b C    23.5205  -20.3107
            14  C1b C    22.3187  -19.6431
            15  C1b C    21.1835  -20.3107
            16  C1b C    20.1153  -19.6431
            17  C1b C    18.9134  -20.3107
            18  C1b C    17.7784  -19.6431
            19  C1b C    16.6433  -20.3107
            20  C1b C    15.5750  -19.6431
            21  C1b C    14.4399  -20.3107
            22  C1b C    13.3049  -19.6431
            23  C1b C    12.1697  -20.3107
            24  C5a C    38.2765  -19.6431
            25  S2a S    39.4116  -20.3107
            26  C1b C    40.5466  -19.6431
            27  C1b C    41.7485  -20.3107
            28  N1b N    42.8835  -19.6431
            29  C5a C    44.0186  -20.3107
            30  C1b C    45.2205  -19.6431
            31  C1b C    46.3555  -20.3107
            32  N1b N    47.4907  -19.6431
            33  C5a C    48.6925  -20.3107
            34  C1c C    49.8276  -19.6431
            35  C1d C    50.9626  -20.3107
            36  C1b C    52.0977  -19.6431
            37  O2b O    53.2996  -20.3107
            38  O5a O    38.2765  -18.3077
            39  O5a O    44.0186  -21.6462
            40  O5a O    48.6925  -21.6462
            41  O1a O    49.8276  -18.3077
            42  C1a C    50.9626  -18.9753
            43  C1a C    50.9626  -21.6462
            44  P1b P    54.6349  -20.3107
            45  O1c O    55.9703  -20.3107
            46  O1c O    54.6349  -21.6462
            47  C1y C    48.4254  -15.5702
            48  C1y C    49.7608  -15.5702
            49  C1y C    50.1614  -14.3015
            50  O2x O    49.0930  -13.5003
            51  C1y C    48.0248  -14.3015
            52  C1b C    51.4301  -13.9009
            53  O1a O    47.6242  -16.6384
            54  O2b O    50.5620  -16.6384
            55  P1b P    51.8974  -16.6384
            56  O1c O    51.8974  -15.3031
            57  O1c O    53.2328  -16.6384
            58  O1c O    51.8974  -17.9738
            59  C8y C    44.0854  -12.5655
            60  C8y C    44.0854  -13.9009
            61  N4y N    46.4223  -13.9009
            62  C8x C    46.4223  -12.5655
            63  N5x N    45.2205  -11.8979
            64  C8y C    42.9503  -11.8979
            65  N5x N    41.7485  -12.5655
            66  C8x C    41.7485  -13.9009
            67  N5x N    42.9503  -14.5686
            68  N1a N    42.9503  -10.5624
            69  O2b O    53.2996  -14.3015
            70  P1b P    54.6349  -14.3015
            71  O1c O    54.6349  -12.9661
            72  O1c O    55.9703  -14.3015
            73  O2c O    54.6349  -17.3730
            74  C1b C    10.9681  -19.6010
            75  C1b C     9.7556  -20.3010
            76  C1b C     8.5176  -19.6000
            77  C1a C     7.3051  -20.3000
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   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   21  22 1
            22   22  23 1
            23    1  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   35  36 1
            36   36  37 1
            37   24  38 2
            38   29  39 2
            39   33  40 2
            40   34  41 1 #Down
            41   35  42 1
            42   35  43 1
            43   37  44 1
            44   44  45 2
            45   44  46 1
            46   47  48 1
            47   48  49 1
            48   49  50 1
            49   50  51 1
            50   47  51 1
            51   49  52 1 #Down
            52   47  53 1 #Up
            53   48  54 1 #Up
            54   54  55 1
            55   55  56 1
            56   55  57 1
            57   55  58 2
            58   59  60 2
            59   60  61 1
            60   61  62 1
            61   62  63 2
            62   59  63 1
            63   59  64 1
            64   64  65 2
            65   65  66 1
            66   66  67 2
            67   60  67 1
            68   64  68 1
            69   51  61 1 #Down
            70   52  69 1
            71   69  70 1
            72   70  71 1
            73   70  72 2
            74   70  73 1
            75   44  73 1
            76   23  74 1
            77   74  75 1
            78   75  76 1
            79   76  77 1

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