KEGG   COMPOUND: C21312
Entry
C21312                      Compound                               

Name
6-Methylsalicylyl-CoA
Formula
C29H42N7O18P3S
Exact mass
901.152
Mol weight
901.6662
Structure
Reaction
Pathway
map01059  Biosynthesis of enediyne antibiotics
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00829  3,6-Dimethylsalicylyl-CoA biosynthesis, malonyl-CoA => 6-methylsalicylate => 3,6-dimethylsalicylyl-CoA
Enzyme
2.1.1.-         6.2.1.-
Other DBs
PubChem: 319902559
LinkDB
KCF data

ATOM        58
            1   S2a S    11.7600  -18.8300
            2   C1b C    12.9500  -18.1300
            3   C1b C    14.2100  -18.8300
            4   N1b N    15.4000  -18.1300
            5   C5a C    16.5900  -18.8300
            6   C1b C    17.8500  -18.1300
            7   C1b C    19.0400  -18.8300
            8   N1b N    20.2300  -18.1300
            9   C5a C    21.4900  -18.8300
            10  C1c C    22.6800  -18.1300
            11  C1d C    23.8700  -18.8300
            12  C1b C    25.0600  -18.1300
            13  O2b O    26.3200  -18.8300
            14  O5a O    16.5900  -20.2300
            15  O5a O    21.4900  -20.2300
            16  O1a O    22.6800  -16.7300
            17  C1a C    23.8700  -17.4300
            18  C1a C    23.8700  -20.2300
            19  P1b P    27.7200  -18.8300
            20  O1c O    29.1200  -18.8300
            21  O1c O    27.7200  -20.2300
            22  C1y C    21.2100  -13.8600
            23  C1y C    22.6100  -13.8600
            24  C1y C    23.0300  -12.5300
            25  O2x O    21.9100  -11.6900
            26  C1y C    20.7900  -12.5300
            27  C1b C    24.3600  -12.1100
            28  O1a O    20.3700  -14.9800
            29  O2b O    23.4500  -14.9800
            30  P1b P    24.8500  -14.9800
            31  O1c O    24.8500  -13.5800
            32  O1c O    26.2500  -14.9800
            33  O1c O    24.8500  -16.3800
            34  C8y C    16.6600  -10.7100
            35  C8y C    16.6600  -12.1100
            36  N4y N    19.1100  -12.1100
            37  C8x C    19.1100  -10.7100
            38  N5x N    17.8500  -10.0100
            39  C8y C    15.4700  -10.0100
            40  N5x N    14.2100  -10.7100
            41  C8x C    14.2100  -12.1100
            42  N5x N    15.4700  -12.8100
            43  N1a N    15.4700   -8.6100
            44  O2b O    26.3200  -12.5300
            45  P1b P    27.7200  -12.5300
            46  O1c O    27.7200  -11.1300
            47  O1c O    29.1200  -12.5300
            48  O2c O    27.7200  -15.7500
            49  C5a C    10.5700  -19.5300
            50  O5a O     9.3800  -18.8300
            51  C8y C    10.5700  -20.9300
            52  C8y C     9.3576  -21.6300
            53  C8x C     9.3576  -23.0300
            54  C8x C    10.5700  -23.7300
            55  C8x C    11.7824  -23.0300
            56  C8y C    11.7824  -21.6300
            57  C1a C     8.1621  -20.9396
            58  O1a O    12.9779  -20.9396
BOND        61
            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   49   1 1
            52   49  50 2
            53   49  51 1
            54   51  52 2
            55   52  53 1
            56   53  54 2
            57   54  55 1
            58   55  56 2
            59   51  56 1
            60   52  57 1
            61   56  58 1

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