KEGG   COMPOUND: C12324
Entry
C12324                      Compound                               
Name
3,5-Dihydroxyphenylacetyl-CoA
Formula
C29H42N7O19P3S
Exact mass
917.1469
Mol weight
917.6656
Structure
Reaction
Pathway
map01055  Biosynthesis of vancomycin group antibiotics
map01110  Biosynthesis of secondary metabolites
Enzyme
1.13.11.80      2.3.1.246
Other DBs
PubChem: 582714
ChEBI: 31103
3DMET: B05632
NIKKAJI: J1.736.341G
KCF data

ATOM        59
            1   S2a S    14.6300  -20.5800
            2   C1b C    15.8200  -19.8800
            3   C1b C    17.0800  -20.5800
            4   N1b N    18.2700  -19.8800
            5   C5a C    19.4600  -20.5800
            6   C1b C    20.7200  -19.8800
            7   C1b C    21.9100  -20.5800
            8   N1b N    23.1000  -19.8800
            9   C5a C    24.3600  -20.5800
            10  C1c C    25.5500  -19.8800
            11  C1d C    26.7400  -20.5800
            12  C1b C    27.9300  -19.8800
            13  O2b O    29.1900  -20.5800
            14  O5a O    19.4600  -21.9800
            15  O5a O    24.3600  -21.9800
            16  O1a O    25.5500  -18.4800
            17  C1a C    26.7400  -19.1800
            18  C1a C    26.7400  -21.9800
            19  P1b P    30.5900  -20.5800
            20  O1c O    31.9900  -20.5800
            21  O1c O    30.5900  -21.9800
            22  C1y C    24.0800  -15.6100
            23  C1y C    25.4800  -15.6100
            24  C1y C    25.9000  -14.2800
            25  O2x O    24.7800  -13.4400
            26  C1y C    23.6600  -14.2800
            27  C1b C    27.2300  -13.8600
            28  O1a O    23.2400  -16.7300
            29  O2b O    26.3200  -16.7300
            30  P1b P    27.7200  -16.7300
            31  O1c O    27.7200  -15.3300
            32  O1c O    29.1200  -16.7300
            33  O1c O    27.7200  -18.1300
            34  C8y C    19.5300  -12.4600
            35  C8y C    19.5300  -13.8600
            36  N4y N    21.9800  -13.8600
            37  C8x C    21.9800  -12.4600
            38  N5x N    20.7200  -11.7600
            39  C8y C    18.3400  -11.7600
            40  N5x N    17.0800  -12.4600
            41  C8x C    17.0800  -13.8600
            42  N5x N    18.3400  -14.5600
            43  N1a N    18.3400  -10.3600
            44  O2b O    29.1900  -14.2800
            45  P1b P    30.5900  -14.2800
            46  O1c O    30.5900  -12.8800
            47  O1c O    31.9900  -14.2800
            48  O2c O    30.5900  -17.5000
            49  C5a C    13.5100  -19.9500
            50  O5a O    13.5100  -18.6200
            51  C1b C    12.3900  -20.5800
            52  C8y C    11.2700  -19.9500
            53  C8x C    10.1500  -20.5800
            54  C8y C     9.0300  -19.9500
            55  C8x C     9.0300  -18.6200
            56  C8y C    10.1500  -17.9900
            57  C8x C    11.2700  -18.6200
            58  O1a O    10.1500  -16.6600
            59  O1a O     7.9100  -20.5800
BOND        62
            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   51  52 1
            55   52  53 2
            56   53  54 1
            57   54  55 2
            58   55  56 1
            59   56  57 2
            60   57  52 1
            61   56  58 1
            62   54  59 1

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