KEGG   COMPOUND: C04047Help
Entry
C04047                      Compound                               

Name
3-Hydroxy-2-methylpropanoyl-CoA;
3-Hydroxy-2-methylpropionyl-CoA;
3-Hydroxyisobutyryl-CoA;
3-Hydroxyisobutyryl coenzyme A
Formula
C25H42N7O18P3S
Exact mass
853.152
Mol weight
853.6234
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Enzyme
Other DBs
PubChem: 
ChEBI: 
NIKKAJI: 
KCF data Show

ATOM        54
            1   C1c C    11.9924  -19.7400
            2   C5a C    13.2049  -19.0400
            3   S2a S    14.4173  -19.7400
            4   C1b C    15.6297  -19.0400
            5   C1b C    16.8422  -19.7400
            6   N1b N    18.0546  -19.0400
            7   C5a C    19.2670  -19.7400
            8   C1b C    20.4795  -19.0400
            9   C1b C    21.6919  -19.7400
            10  N1b N    22.9044  -19.0400
            11  C5a C    24.1168  -19.7400
            12  C1c C    25.3292  -19.0400
            13  C1d C    26.5417  -19.7400
            14  C1b C    27.7541  -19.0400
            15  O2b O    28.9665  -19.7400
            16  O5a O    13.2049  -17.6402
            17  O5a O    19.2670  -21.1399
            18  O5a O    24.1168  -21.1396
            19  O1a O    25.3292  -17.6400
            20  C1a C    26.5417  -18.3400
            21  C1a C    26.5417  -21.1400
            22  P1b P    30.3665  -19.7400
            23  O1c O    31.7665  -19.7400
            24  O1c O    30.3665  -21.1400
            25  C1y C    23.8700  -14.7700
            26  C1y C    25.2700  -14.7700
            27  C1y C    25.7026  -13.4385
            28  O2x O    24.5700  -12.6156
            29  C1y C    23.4374  -13.4385
            30  C1b C    27.0222  -13.0097
            31  O1a O    23.0471  -15.9026
            32  O2b O    26.0929  -15.9026
            33  P1b P    27.4929  -15.9026
            34  O1c O    27.4929  -14.5026
            35  O1c O    28.8929  -15.9026
            36  O1c O    27.4929  -17.3026
            37  C8y C    19.3200  -11.6200
            38  C8y C    19.3200  -13.0200
            39  N4y N    21.7449  -13.0200
            40  C8x C    21.7449  -11.6200
            41  N5x N    20.5324  -10.9200
            42  C8y C    18.1076  -10.9200
            43  N5x N    16.8951  -11.6200
            44  C8x C    16.8951  -13.0200
            45  N5x N    18.1076  -13.7200
            46  N1a N    18.1076   -9.5202
            47  O2b O    29.0045  -13.4420
            48  P1b P    30.4045  -13.4420
            49  O1c O    30.4045  -12.0420
            50  O1c O    31.8045  -13.4420
            51  O2c O    30.4045  -16.6620
            52  C1b C    10.7633  -19.0302
            53  C1a C    11.9923  -21.1398
            54  O1a O     9.5592  -19.7253
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 1
            55    1  53 1
            56   52  54 1

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