KEGG   COMPOUND: C20968
Entry
C20968                      Compound                               

Name
3-Hydroxy-3-(methylthio)propanoyl-CoA;
3-Hydroxy-3-(methylsulfanyl)propanoyl-CoA
Formula
C25H42N7O18P3S2
Exact mass
885.1241
Mol weight
885.6884
Structure
Reaction
Enzyme
Other DBs
PubChem: 254741427
LinkDB
KCF data

ATOM        55
            1   C1b C    17.5224  -15.5400
            2   C5a C    18.7349  -14.8400
            3   S2a S    19.9473  -15.5400
            4   C1b C    21.1597  -14.8400
            5   C1b C    22.3722  -15.5400
            6   N1b N    23.5846  -14.8400
            7   C5a C    24.7970  -15.5400
            8   C1b C    26.0095  -14.8400
            9   C1b C    27.2219  -15.5400
            10  N1b N    28.4344  -14.8400
            11  C5a C    29.6468  -15.5400
            12  C1c C    30.8592  -14.8400
            13  C1d C    32.0717  -15.5400
            14  C1b C    33.2841  -14.8400
            15  O2b O    34.4965  -15.5400
            16  O5a O    18.7349  -13.4402
            17  O5a O    24.7970  -16.9399
            18  O5a O    29.6468  -16.9396
            19  O1a O    30.8592  -13.4400
            20  C1a C    32.0717  -14.1400
            21  C1a C    32.0717  -16.9400
            22  P1b P    35.8965  -15.5400
            23  O1c O    37.2965  -15.5400
            24  O1c O    35.8965  -16.9400
            25  C1y C    29.4000  -10.5700
            26  C1y C    30.8000  -10.5700
            27  C1y C    31.2326   -9.2385
            28  O2x O    30.1000   -8.4156
            29  C1y C    28.9674   -9.2385
            30  C1b C    32.5522   -8.8097
            31  O1a O    28.5771  -11.7026
            32  O2b O    31.6229  -11.7026
            33  P1b P    33.0229  -11.7026
            34  O1c O    33.0229  -10.3026
            35  O1c O    34.4229  -11.7026
            36  O1c O    33.0229  -13.1026
            37  C8y C    24.8500   -7.4200
            38  C8y C    24.8500   -8.8200
            39  N4y N    27.2749   -8.8200
            40  C8x C    27.2749   -7.4200
            41  N5x N    26.0624   -6.7200
            42  C8y C    23.6376   -6.7200
            43  N5x N    22.4251   -7.4200
            44  C8x C    22.4251   -8.8200
            45  N5x N    23.6376   -9.5200
            46  N1a N    23.6376   -5.3202
            47  O2b O    34.5345   -9.2420
            48  P1b P    35.9345   -9.2420
            49  O1c O    35.9345   -7.8420
            50  O1c O    37.3345   -9.2420
            51  O2c O    35.9345  -12.4620
            52  C1c C    16.2933  -14.8302
            53  S2a S    15.0892  -15.5253
            54  C1a C    13.9063  -14.8422
            55  O1a O    16.2935  -13.4401
BOND        57
            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   52  53 1
            56   53  54 1
            57   52  55 1

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