KEGG   COMPOUND: C21324
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
Reaction
Pathway
map01059  Biosynthesis of enediyne antibiotics
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
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

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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