KEGG   COMPOUND: C11948
Entry
C11948                      Compound                               

Name
2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA
Formula
C31H50N7O18P3S
Exact mass
933.2146
Mol weight
933.7511
Structure
Reaction
Pathway
map00903  Limonene and pinene degradation
Enzyme
1.1.-.-         2.3.1.-
Other DBs
PubChem: 14109
ChEBI: 29469
3DMET: B05586
NIKKAJI: J2.777.898D
LinkDB
KCF data

ATOM        60
            1   S2a S    27.9300  -27.5800
            2   C1b C    29.1200  -26.8800
            3   C1b C    30.3800  -27.5800
            4   N1b N    31.5700  -26.8800
            5   C5a C    32.7600  -27.5800
            6   C1b C    34.0200  -26.8800
            7   C1b C    35.2100  -27.5800
            8   N1b N    36.4000  -26.8800
            9   C5a C    37.6600  -27.5800
            10  C1c C    38.8500  -26.8800
            11  C1d C    40.0400  -27.5800
            12  C1b C    41.2300  -26.8800
            13  O2b O    42.4900  -27.5800
            14  O5a O    32.7600  -28.9800
            15  O5a O    37.6600  -28.9800
            16  O1a O    38.8500  -25.4800
            17  C1a C    40.0400  -26.1800
            18  C1a C    40.0400  -28.9800
            19  P1b P    43.8900  -27.5800
            20  O1c O    45.2900  -27.5800
            21  O1c O    43.8900  -28.9800
            22  C1y C    37.3800  -22.6100
            23  C1y C    38.7800  -22.6100
            24  C1y C    39.2000  -21.2800
            25  O2x O    38.0800  -20.4400
            26  C1y C    36.9600  -21.2800
            27  C1b C    40.5300  -20.8600
            28  O1a O    36.5400  -23.7300
            29  O2b O    39.6200  -23.7300
            30  P1b P    41.0200  -23.7300
            31  O1c O    41.0200  -22.3300
            32  O1c O    42.4200  -23.7300
            33  O1c O    41.0200  -25.1300
            34  C8y C    32.8300  -19.4600
            35  C8y C    32.8300  -20.8600
            36  N4y N    35.2800  -20.8600
            37  C8x C    35.2800  -19.4600
            38  N5x N    34.0200  -18.7600
            39  C8y C    31.6400  -18.7600
            40  N5x N    30.3800  -19.4600
            41  C8x C    30.3800  -20.8600
            42  N5x N    31.6400  -21.5600
            43  N1a N    31.6400  -17.3600
            44  O2b O    42.4900  -21.2800
            45  P1b P    43.8900  -21.2800
            46  O1c O    43.8900  -19.8800
            47  O1c O    45.2900  -21.2800
            48  O2c O    43.8900  -24.5000
            49  C1c C    26.8800  -29.7500
            50  C1a C    25.6900  -30.3100
            51  C5a C    28.1400  -30.4500
            52  C1b C    28.1400  -31.8500
            53  C2c C    26.8800  -32.5500
            54  C1c C    26.8800  -33.9500
            55  C1a C    28.1400  -34.6500
            56  C1a C    25.6900  -34.6500
            57  C2a C    25.6900  -31.8500
            58  C5a C    26.8800  -28.3500
            59  O5a O    25.6200  -27.7900
            60  O5a O    29.3300  -29.6800
BOND        62
            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   49  50 1 #Either
            52   49  51 1
            53   51  52 1
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   54  56 1
            58   53  57 2
            59   49  58 1
            60   58   1 1
            61   58  59 2
            62   51  60 2

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