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 secondary metabolites - part 1
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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