KEGG   COMPOUND: C11949
Entry
C11949                      Compound                               

Name
3-Isopropylbut-3-enoyl-CoA
Formula
C28H46N7O17P3S
Exact mass
877.1884
Mol weight
877.6878
Structure
Reaction
Pathway
map00903  Limonene and pinene degradation
Enzyme
2.3.1.-         3.1.2.-
Other DBs
PubChem: 14110
ChEBI: 29483
LIPIDMAPS: LMFA07050231
3DMET: B05587
NIKKAJI: J2.777.905K
LinkDB
KCF data

ATOM        56
            1   S2a S    14.0700  -20.5800
            2   C1b C    15.2600  -19.8800
            3   C1b C    16.5200  -20.5800
            4   N1b N    17.7100  -19.8800
            5   C5a C    18.9000  -20.5800
            6   C1b C    20.1600  -19.8800
            7   C1b C    21.3500  -20.5800
            8   N1b N    22.5400  -19.8800
            9   C5a C    23.8000  -20.5800
            10  C1c C    24.9900  -19.8800
            11  C1d C    26.1800  -20.5800
            12  C1b C    27.3700  -19.8800
            13  O2b O    28.6300  -20.5800
            14  O5a O    18.9000  -21.9800
            15  O5a O    23.8000  -21.9800
            16  O1a O    24.9900  -18.4800
            17  C1a C    26.1800  -19.1800
            18  C1a C    26.1800  -21.9800
            19  P1b P    30.0300  -20.5800
            20  O1c O    31.4300  -20.5800
            21  O1c O    30.0300  -21.9800
            22  C1y C    23.5200  -15.6100
            23  C1y C    24.9200  -15.6100
            24  C1y C    25.3400  -14.2800
            25  O2x O    24.2200  -13.4400
            26  C1y C    23.1000  -14.2800
            27  C1b C    26.6700  -13.8600
            28  O1a O    22.6800  -16.7300
            29  O2b O    25.7600  -16.7300
            30  P1b P    27.1600  -16.7300
            31  O1c O    27.1600  -15.3300
            32  O1c O    28.5600  -16.7300
            33  O1c O    27.1600  -18.1300
            34  C8y C    18.9700  -12.4600
            35  C8y C    18.9700  -13.8600
            36  N4y N    21.4200  -13.8600
            37  C8x C    21.4200  -12.4600
            38  N5x N    20.1600  -11.7600
            39  C8y C    17.7800  -11.7600
            40  N5x N    16.5200  -12.4600
            41  C8x C    16.5200  -13.8600
            42  N5x N    17.7800  -14.5600
            43  N1a N    17.7800  -10.3600
            44  O2b O    28.6300  -14.2800
            45  P1b P    30.0300  -14.2800
            46  O1c O    30.0300  -12.8800
            47  O1c O    31.4300  -14.2800
            48  O2c O    30.0300  -17.5000
            49  C5a C    12.9500  -19.9500
            50  C1b C    11.8300  -20.5800
            51  C2c C    10.7800  -19.9500
            52  C1c C     9.6600  -20.5800
            53  C1a C     8.5400  -19.9500
            54  O5a O    12.9500  -18.6900
            55  C2a C    10.7800  -18.6900
            56  C1a C     9.6600  -21.9100
BOND        58
            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   49  54 2
            57   51  55 2
            58   52  56 1

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