KEGG   COMPOUND: C21324Help
Entry
C21324                      Compound                               

Name
3-Hydroxy-7,8-dimethoxy-6-isopropoxy-2-naphthoyl-CoA
Formula
C37H52N7O21P3S
Exact mass
1055.215
Mol weight
1055.8294
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map01059  Biosynthesis of enediyne antibiotics
map01100  Metabolic pathways
map01130  Biosynthesis of antibiotics
Module
M00831  Kedarcidin 2-hydroxynaphthoate moiety biosynthesis, malonyl-CoA => 3,6,8-trihydroxy-2-naphthoate => 3-hydroxy-7,8-dimethoxy-6-isopropoxy-2-naphthoyl-CoA
Other DBs
PubChem: 319902571
KCF data Show

ATOM        69
            1   S2a S    22.5400  -19.6000
            2   C1b C    23.7300  -18.9000
            3   C1b C    24.9900  -19.6000
            4   N1b N    26.1800  -18.9000
            5   C5a C    27.3700  -19.6000
            6   C1b C    28.6300  -18.9000
            7   C1b C    29.8200  -19.6000
            8   N1b N    31.0100  -18.9000
            9   C5a C    32.2700  -19.6000
            10  C1c C    33.4600  -18.9000
            11  C1d C    34.6500  -19.6000
            12  C1b C    35.8400  -18.9000
            13  O2b O    37.1000  -19.6000
            14  O5a O    27.3700  -21.0000
            15  O5a O    32.2700  -21.0000
            16  O1a O    33.4600  -17.5000
            17  C1a C    34.6500  -18.2000
            18  C1a C    34.6500  -21.0000
            19  P1b P    38.5000  -19.6000
            20  O1c O    39.9000  -19.6000
            21  O1c O    38.5000  -21.0000
            22  C1y C    31.9900  -14.6300
            23  C1y C    33.3900  -14.6300
            24  C1y C    33.8100  -13.3000
            25  O2x O    32.6900  -12.4600
            26  C1y C    31.5700  -13.3000
            27  C1b C    35.1400  -12.8800
            28  O1a O    31.1500  -15.7500
            29  O2b O    34.2300  -15.7500
            30  P1b P    35.6300  -15.7500
            31  O1c O    35.6300  -14.3500
            32  O1c O    37.0300  -15.7500
            33  O1c O    35.6300  -17.1500
            34  C8y C    27.4400  -11.4800
            35  C8y C    27.4400  -12.8800
            36  N4y N    29.8900  -12.8800
            37  C8x C    29.8900  -11.4800
            38  N5x N    28.6300  -10.7800
            39  C8y C    26.2500  -10.7800
            40  N5x N    24.9900  -11.4800
            41  C8x C    24.9900  -12.8800
            42  N5x N    26.2500  -13.5800
            43  N1a N    26.2500   -9.3800
            44  O2b O    37.1000  -13.3000
            45  P1b P    38.5000  -13.3000
            46  O1c O    38.5000  -11.9000
            47  O1c O    39.9000  -13.3000
            48  O2c O    38.5000  -16.5200
            49  C5a C    22.5400  -18.2000
            50  O5a O    23.7300  -17.5000
            51  C8y C    21.3500  -17.5000
            52  C8y C    16.5200  -16.1000
            53  C8y C    16.5200  -17.5000
            54  C8y C    17.7100  -18.2000
            55  C8y C    18.9700  -17.5000
            56  C8y C    18.9700  -16.1000
            57  C8x C    17.7100  -15.4000
            58  C8x C    20.1600  -18.2000
            59  C8y C    21.3500  -16.1000
            60  C8x C    20.1600  -15.4000
            61  O1a O    22.5400  -15.4000
            62  O2a O    15.2600  -15.4000
            63  O2a O    15.2600  -18.2000
            64  C1c C    14.0700  -16.1000
            65  C1a C    15.2600  -19.5300
            66  O2a O    17.7100  -19.5300
            67  C1a C    18.9700  -20.3000
            68  C1a C    12.8800  -15.3300
            69  C1a C    14.0700  -17.4300
BOND        73
            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    1  49 1
            52   49  50 2
            53   49  51 1
            54   52  53 2
            55   53  54 1
            56   54  55 2
            57   55  56 1
            58   56  57 2
            59   52  57 1
            60   55  58 1
            61   58  51 2
            62   59  60 2
            63   56  60 1
            64   59  61 1
            65   52  62 1
            66   53  63 1
            67   62  64 1
            68   63  65 1
            69   54  66 1
            70   66  67 1
            71   64  68 1
            72   64  69 1
            73   59  51 1

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