KEGG   COMPOUND: C20413
Entry
C20413                      Compound                               
Name
3,5,7-Trioxododecanoyl-CoA
Formula
C33H52N7O20P3S
Exact mass
991.2201
Mol weight
991.7872
Structure
Reaction
Pathway
map00999  Biosynthesis of various plant secondary metabolites
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00894  Cannabidiol biosynthesis, malonyl-CoA => cannabidiol/dronabinol
Enzyme
2.3.1.206       4.4.1.26
Other DBs
PubChem: 163312150
KCF data

ATOM        64
            1   S2a S    17.2173  -20.5800
            2   C1b C    18.4297  -19.8800
            3   C1b C    19.6422  -20.5800
            4   N1b N    20.8546  -19.8800
            5   C5a C    22.0670  -20.5800
            6   C1b C    23.2795  -19.8800
            7   C1b C    24.4919  -20.5800
            8   N1b N    25.7044  -19.8800
            9   C5a C    26.9168  -20.5800
            10  C1c C    28.1292  -19.8800
            11  C1d C    29.3417  -20.5800
            12  C1b C    30.5541  -19.8800
            13  O2b O    31.7665  -20.5800
            14  O5a O    22.0670  -21.9799
            15  O5a O    26.9168  -21.9796
            16  O1a O    28.1292  -18.4800
            17  C1a C    29.3417  -19.1800
            18  C1a C    29.3417  -21.9800
            19  P1b P    33.1665  -20.5800
            20  O1c O    34.5665  -20.5800
            21  O1c O    33.1665  -21.9800
            22  C1y C    26.6700  -15.6100
            23  C1y C    28.0700  -15.6100
            24  C1y C    28.5026  -14.2785
            25  O2x O    27.3700  -13.4556
            26  C1y C    26.2374  -14.2785
            27  C1b C    29.8222  -13.8497
            28  O1a O    25.8471  -16.7426
            29  O2b O    28.8929  -16.7426
            30  P1b P    30.2929  -16.7426
            31  O1c O    30.2929  -15.3426
            32  O1c O    31.6929  -16.7426
            33  O1c O    30.2929  -18.1426
            34  C8y C    22.1200  -12.4600
            35  C8y C    22.1200  -13.8600
            36  N4y N    24.5449  -13.8600
            37  C8x C    24.5449  -12.4600
            38  N5x N    23.3324  -11.7600
            39  C8y C    20.9076  -11.7600
            40  N5x N    19.6951  -12.4600
            41  C8x C    19.6951  -13.8600
            42  N5x N    20.9076  -14.5600
            43  N1a N    20.9076  -10.3602
            44  O2b O    31.8045  -14.2820
            45  P1b P    33.2045  -14.2820
            46  O1c O    33.2045  -12.8820
            47  O1c O    34.6045  -14.2820
            48  O2c O    33.2045  -17.5020
            49  C5a C    16.0076  -19.8800
            50  C1b C    14.7951  -20.5800
            51  C5a C    13.5827  -19.8800
            52  C1b C    12.3703  -20.5800
            53  C5a C    11.1578  -19.8800
            54  C1b C     9.9454  -20.5800
            55  C5a C     8.7330  -19.8800
            56  C1b C     7.5205  -20.5800
            57  C1b C     6.3081  -19.8800
            58  C1b C     5.0956  -20.5800
            59  C1b C     3.8832  -19.8800
            60  O5a O    16.0082  -18.4802
            61  O5a O    13.5827  -18.4800
            62  C1a C     2.6461  -20.5946
            63  O5a O    11.1578  -18.4803
            64  O5a O     8.7330  -18.4801
BOND        66
            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 1
            53   50  51 1
            54   51  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   49  60 2
            63   51  61 2
            64   59  62 1
            65   53  63 2
            66   55  64 2

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