KEGG   COMPOUND: C20955
Entry
C20955                      Compound                               

Name
3-(Methylthio)acryloyl-CoA;
Methylthioacryloyl-CoA;
3-(Methylsulfanyl)acryloyl-CoA
Formula
C25H40N7O17P3S2
Exact mass
867.1135
Mol weight
867.6731
Structure
Reaction
Pathway
map00920  Sulfur metabolism
map01100  Metabolic pathways
Enzyme
1.3.8.-         4.2.1.155
Other DBs
PubChem: 254741416
PDB-CCD: 1GZ[PDBj]
KCF data

ATOM        54
            1   C2b C     9.3324  -20.5800
            2   C5a C    10.5449  -19.8800
            3   S2a S    11.7573  -20.5800
            4   C1b C    12.9697  -19.8800
            5   C1b C    14.1822  -20.5800
            6   N1b N    15.3946  -19.8800
            7   C5a C    16.6070  -20.5800
            8   C1b C    17.8195  -19.8800
            9   C1b C    19.0319  -20.5800
            10  N1b N    20.2444  -19.8800
            11  C5a C    21.4568  -20.5800
            12  C1c C    22.6692  -19.8800
            13  C1d C    23.8817  -20.5800
            14  C1b C    25.0941  -19.8800
            15  O2b O    26.3065  -20.5800
            16  O5a O    10.5449  -18.4802
            17  O5a O    16.6070  -21.9799
            18  O5a O    21.4568  -21.9796
            19  O1a O    22.6692  -18.4800
            20  C1a C    23.8817  -19.1800
            21  C1a C    23.8817  -21.9800
            22  P1b P    27.7065  -20.5800
            23  O1c O    29.1065  -20.5800
            24  O1c O    27.7065  -21.9800
            25  C1y C    21.2100  -15.6100
            26  C1y C    22.6100  -15.6100
            27  C1y C    23.0426  -14.2785
            28  O2x O    21.9100  -13.4556
            29  C1y C    20.7774  -14.2785
            30  C1b C    24.3622  -13.8497
            31  O1a O    20.3871  -16.7426
            32  O2b O    23.4329  -16.7426
            33  P1b P    24.8329  -16.7426
            34  O1c O    24.8329  -15.3426
            35  O1c O    26.2329  -16.7426
            36  O1c O    24.8329  -18.1426
            37  C8y C    16.6600  -12.4600
            38  C8y C    16.6600  -13.8600
            39  N4y N    19.0849  -13.8600
            40  C8x C    19.0849  -12.4600
            41  N5x N    17.8724  -11.7600
            42  C8y C    15.4476  -11.7600
            43  N5x N    14.2351  -12.4600
            44  C8x C    14.2351  -13.8600
            45  N5x N    15.4476  -14.5600
            46  N1a N    15.4476  -10.3602
            47  O2b O    26.3445  -14.2820
            48  P1b P    27.7445  -14.2820
            49  O1c O    27.7445  -12.8820
            50  O1c O    29.1445  -14.2820
            51  O2c O    27.7445  -17.5020
            52  C2b C     8.1033  -19.8702
            53  S2a S     6.8992  -20.5653
            54  C1a C     5.7163  -19.8822
BOND        56
            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 2
            55   52  53 1
            56   53  54 1

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