KEGG   COMPOUND: C21400
Entry
C21400                      Compound                               
Name
Isocaproyl-CoA;
4-Methylpentanoyl-CoA
Formula
C27H46N7O17P3S
Exact mass
865.1884
Mol weight
865.6771
Structure
Reaction
Enzyme
Other DBs
PubChem: 328082943
KCF data

ATOM        55
            1   C1b C    10.5224  -20.5800
            2   C5a C    11.7349  -19.8800
            3   S2a S    12.9473  -20.5800
            4   C1b C    14.1597  -19.8800
            5   C1b C    15.3722  -20.5800
            6   N1b N    16.5846  -19.8800
            7   C5a C    17.7970  -20.5800
            8   C1b C    19.0095  -19.8800
            9   C1b C    20.2219  -20.5800
            10  N1b N    21.4344  -19.8800
            11  C5a C    22.6468  -20.5800
            12  C1c C    23.8592  -19.8800
            13  C1d C    25.0717  -20.5800
            14  C1b C    26.2841  -19.8800
            15  O2b O    27.4965  -20.5800
            16  O5a O    11.7349  -18.4802
            17  O5a O    17.7970  -21.9799
            18  O5a O    22.6468  -21.9796
            19  O1a O    23.8592  -18.4800
            20  C1a C    25.0717  -19.1800
            21  C1a C    25.0717  -21.9800
            22  P1b P    28.8965  -20.5800
            23  O1c O    30.2965  -20.5800
            24  O1c O    28.8965  -21.9800
            25  C1y C    22.4000  -15.6100
            26  C1y C    23.8000  -15.6100
            27  C1y C    24.2326  -14.2785
            28  O2x O    23.1000  -13.4556
            29  C1y C    21.9674  -14.2785
            30  C1b C    25.5522  -13.8497
            31  O1a O    21.5771  -16.7426
            32  O2b O    24.6229  -16.7426
            33  P1b P    26.0229  -16.7426
            34  O1c O    26.0229  -15.3426
            35  O1c O    27.4229  -16.7426
            36  O1c O    26.0229  -18.1426
            37  C8y C    17.8500  -12.4600
            38  C8y C    17.8500  -13.8600
            39  N4y N    20.2749  -13.8600
            40  C8x C    20.2749  -12.4600
            41  N5x N    19.0624  -11.7600
            42  C8y C    16.6376  -11.7600
            43  N5x N    15.4251  -12.4600
            44  C8x C    15.4251  -13.8600
            45  N5x N    16.6376  -14.5600
            46  N1a N    16.6376  -10.3602
            47  O2b O    27.5345  -14.2820
            48  P1b P    28.9345  -14.2820
            49  O1c O    28.9345  -12.8820
            50  O1c O    30.3345  -14.2820
            51  O2c O    28.9345  -17.5020
            52  C1b C     9.2933  -19.8702
            53  C1c C     8.0892  -20.5653
            54  C1a C     6.9063  -19.8822
            55  C1a C     8.0888  -21.9797
BOND        57
            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   53  55 1

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