KEGG   COMPOUND: C07302
Entry
C07302                      Compound                               
Name
3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA
Formula
C31H46N7O20P3S
Exact mass
961.1731
Mol weight
961.7181
Structure
Other DBs
PubChem: 9510
ChEBI: 15482
NIKKAJI: J2.765.020A
LinkDB
KCF data

ATOM        62
            1   C1b C    12.9500  -24.4300
            2   C5a C    14.2100  -23.7300
            3   S2a S    15.4000  -24.4300
            4   C1b C    16.5900  -23.7300
            5   C1b C    17.8500  -24.4300
            6   N1b N    19.0400  -23.7300
            7   C5a C    20.2300  -24.4300
            8   C1b C    21.4900  -23.7300
            9   C1b C    22.6800  -24.4300
            10  N1b N    23.8700  -23.7300
            11  C5a C    25.1300  -24.4300
            12  C1c C    26.3200  -23.7300
            13  C1d C    27.5100  -24.4300
            14  C1b C    28.7000  -23.7300
            15  O2b O    29.9600  -24.4300
            16  O5a O    14.2100  -22.3300
            17  O5a O    20.2300  -25.8300
            18  O5a O    25.1300  -25.8300
            19  O1a O    26.3200  -22.3300
            20  C1a C    27.5100  -23.0300
            21  C1a C    27.5100  -25.8300
            22  P1b P    31.3600  -24.4300
            23  O1c O    32.7600  -24.4300
            24  O1c O    31.3600  -25.8300
            25  C1y C    24.8500  -19.4600
            26  C1y C    26.2500  -19.4600
            27  C1y C    26.6700  -18.1300
            28  O2x O    25.5500  -17.2900
            29  C1y C    24.4300  -18.1300
            30  C1b C    28.0000  -17.7100
            31  O1a O    24.0100  -20.5800
            32  O2b O    27.0900  -20.5800
            33  P1b P    28.4900  -20.5800
            34  O1c O    28.4900  -19.1800
            35  O1c O    29.8900  -20.5800
            36  O1c O    28.4900  -21.9800
            37  C8y C    20.3000  -16.3100
            38  C8y C    20.3000  -17.7100
            39  N4y N    22.7500  -17.7100
            40  C8x C    22.7500  -16.3100
            41  N5x N    21.4900  -15.6100
            42  C8y C    19.1100  -15.6100
            43  N5x N    17.8500  -16.3100
            44  C8x C    17.8500  -17.7100
            45  N5x N    19.1100  -18.4100
            46  N1a N    19.1100  -14.2100
            47  O2b O    29.9600  -18.1300
            48  P1b P    31.3600  -18.1300
            49  O1c O    31.3600  -16.7300
            50  O1c O    32.7600  -18.1300
            51  O2c O    31.3600  -21.3500
            52  C1c C    11.8300  -23.8000
            53  C8y C    10.7100  -24.4300
            54  O1a O    11.8300  -22.4700
            55  C8x C     9.5900  -23.8000
            56  C8x C    10.7100  -25.7600
            57  C8y C     8.4700  -24.4300
            58  C8x C     9.5900  -26.3900
            59  C8y C     8.4700  -25.7600
            60  O1a O     7.3500  -23.8000
            61  O2a O     7.3500  -26.3900
            62  C1a C     7.3500  -27.7200
BOND        65
            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   13  14 1
            14   14  15 1
            15    2  16 2
            16    7  17 2
            17   11  18 2
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1
            21   15  22 1
            22   22  23 2
            23   22  24 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   25  29 1
            29   27  30 1 #Down
            30   25  31 1 #Up
            31   26  32 1 #Up
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36   37  38 2
            37   38  39 1
            38   39  40 1
            39   40  41 2
            40   37  41 1
            41   37  42 1
            42   42  43 2
            43   43  44 1
            44   44  45 2
            45   38  45 1
            46   42  46 1
            47   29  39 1 #Down
            48   30  47 1
            49   47  48 1
            50   48  49 1
            51   48  50 2
            52   48  51 1
            53   22  51 1
            54    1  52 1
            55   52  53 1
            56   52  54 1
            57   53  55 1
            58   53  56 2
            59   55  57 2
            60   56  58 1
            61   57  59 1
            62   57  60 1
            63   59  61 1
            64   61  62 1
            65   58  59 2

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