KEGG   COMPOUND: C03069Help
Entry
C03069                      Compound                               

Name
3-Methylcrotonyl-CoA;
3-Methylbut-2-enoyl-CoA;
3-Methylcrotonoyl-CoA;
Dimethylacryloyl-CoA
Formula
C26H42N7O17P3S
Exact mass
849.1571
Mol weight
849.6347
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Valine, leucine and isoleucine degradation
Geraniol degradation
Metabolic pathways
Biosynthesis of secondary metabolites
Enzyme
1.3.8.4         1.3.8.7         2.3.1.16        4.2.1.17        
6.4.1.4
Other DBs
PubChem: 
ChEBI: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        54
            1   C2b C    30.1924  -34.0200
            2   C5a C    31.4049  -33.3200
            3   S2a S    32.6173  -34.0200
            4   C1b C    33.8297  -33.3200
            5   C1b C    35.0422  -34.0200
            6   N1b N    36.2546  -33.3200
            7   C5a C    37.4670  -34.0200
            8   C1b C    38.6795  -33.3200
            9   C1b C    39.8919  -34.0200
            10  N1b N    41.1044  -33.3200
            11  C5a C    42.3168  -34.0200
            12  C1c C    43.5292  -33.3200
            13  C1d C    44.7417  -34.0200
            14  C1b C    45.9541  -33.3200
            15  O2b O    47.1665  -34.0200
            16  O5a O    31.4049  -31.9202
            17  O5a O    37.4670  -35.4199
            18  O5a O    42.3168  -35.4196
            19  O1a O    43.5292  -31.9200
            20  C1a C    44.7417  -32.6200
            21  C1a C    44.7417  -35.4200
            22  P1b P    48.5665  -34.0200
            23  O1c O    49.9665  -34.0200
            24  O1c O    48.5665  -35.4200
            25  C1y C    42.0700  -29.0500
            26  C1y C    43.4700  -29.0500
            27  C1y C    43.9026  -27.7185
            28  O2x O    42.7700  -26.8956
            29  C1y C    41.6374  -27.7185
            30  C1b C    45.2222  -27.2897
            31  O1a O    41.2471  -30.1826
            32  O2b O    44.2929  -30.1826
            33  P1b P    45.6929  -30.1826
            34  O1c O    45.6929  -28.7826
            35  O1c O    47.0929  -30.1826
            36  O1c O    45.6929  -31.5826
            37  C8y C    37.5200  -25.9000
            38  C8y C    37.5200  -27.3000
            39  N4y N    39.9449  -27.3000
            40  C8x C    39.9449  -25.9000
            41  N5x N    38.7324  -25.2000
            42  C8y C    36.3076  -25.2000
            43  N5x N    35.0951  -25.9000
            44  C8x C    35.0951  -27.3000
            45  N5x N    36.3076  -28.0000
            46  N1a N    36.3076  -23.8002
            47  O2b O    47.2045  -27.7220
            48  P1b P    48.6045  -27.7220
            49  O1c O    48.6045  -26.3220
            50  O1c O    50.0045  -27.7220
            51  O2c O    48.6045  -30.9420
            52  C2c C    28.9633  -33.3102
            53  C1a C    27.7592  -34.0053
            54  C1a C    28.9635  -31.9201
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   52  54 1

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