KEGG   COMPOUND: C21312Help
Entry
C21312                      Compound                               

Name
6-Methylsalicylyl-CoA
Formula
C29H42N7O18P3S
Exact mass
901.152
Mol weight
901.6662
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map01059  Biosynthesis of enediyne antibiotics
map01100  Metabolic pathways
map01130  Biosynthesis of antibiotics
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 All DBs
KCF data Show

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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