KEGG   COMPOUND: C21175
Entry
C21175                      Compound                               

Name
Dihydrocaffeoyl-CoA;
3-(3,4-Dihydroxyphenyl)propanoyl-CoA;
Hydrocaffeyl-CoA
Formula
C30H44N7O19P3S
Exact mass
931.1626
Mol weight
931.6921
Structure
Reaction
Enzyme
1.3.1.108       2.8.3.23
Other DBs
PubChem: 313369435
LinkDB
KCF data

ATOM        60
            1   C1b C    11.7824  -20.2300
            2   C5a C    12.9949  -19.5300
            3   S2a S    14.2073  -20.2300
            4   C1b C    15.4197  -19.5300
            5   C1b C    16.6322  -20.2300
            6   N1b N    17.8446  -19.5300
            7   C5a C    19.0570  -20.2300
            8   C1b C    20.2695  -19.5300
            9   C1b C    21.4819  -20.2300
            10  N1b N    22.6944  -19.5300
            11  C5a C    23.9068  -20.2300
            12  C1c C    25.1192  -19.5300
            13  C1d C    26.3317  -20.2300
            14  C1b C    27.5441  -19.5300
            15  O2b O    28.7565  -20.2300
            16  O5a O    12.9949  -18.1302
            17  O5a O    19.0570  -21.6299
            18  O5a O    23.9068  -21.6296
            19  O1a O    25.1192  -18.1300
            20  C1a C    26.3317  -18.8300
            21  C1a C    26.3317  -21.6300
            22  P1b P    30.1565  -20.2300
            23  O1c O    31.5565  -20.2300
            24  O1c O    30.1565  -21.6300
            25  C1y C    23.6600  -15.2600
            26  C1y C    25.0600  -15.2600
            27  C1y C    25.4926  -13.9285
            28  O2x O    24.3600  -13.1056
            29  C1y C    23.2274  -13.9285
            30  C1b C    26.8122  -13.4997
            31  O1a O    22.8371  -16.3926
            32  O2b O    25.8829  -16.3926
            33  P1b P    27.2829  -16.3926
            34  O1c O    27.2829  -14.9926
            35  O1c O    28.6829  -16.3926
            36  O1c O    27.2829  -17.7926
            37  C8y C    19.1100  -12.1100
            38  C8y C    19.1100  -13.5100
            39  N4y N    21.5349  -13.5100
            40  C8x C    21.5349  -12.1100
            41  N5x N    20.3224  -11.4100
            42  C8y C    17.8976  -11.4100
            43  N5x N    16.6851  -12.1100
            44  C8x C    16.6851  -13.5100
            45  N5x N    17.8976  -14.2100
            46  N1a N    17.8976  -10.0102
            47  O2b O    28.7945  -13.9320
            48  P1b P    30.1945  -13.9320
            49  O1c O    30.1945  -12.5320
            50  O1c O    31.5945  -13.9320
            51  O2c O    30.1945  -17.1520
            52  C1b C    10.5533  -19.5202
            53  C8y C     9.3492  -20.2153
            54  C8x C     8.1663  -19.5322
            55  C8y C     6.9538  -20.2321
            56  C8y C     6.9537  -21.6321
            57  C8x C     8.1365  -22.3152
            58  C8x C     9.3490  -21.6153
            59  O1a O     5.7228  -19.5210
            60  O1a O     5.7245  -22.3418
BOND        63
            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   53  54 2
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   53  58 1
            62   55  59 1
            63   56  60 1

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