KEGG   COMPOUND: C00323Help
Entry
C00323                      Compound                               

Name
Caffeoyl-CoA;
(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl-CoA
Formula
C30H42N7O19P3S
Exact mass
929.1469
Mol weight
929.6763
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Phenylalanine metabolism
Phenylpropanoid biosynthesis
Flavonoid biosynthesis
Stilbenoid, diarylheptanoid and gingerol biosynthesis
Biosynthesis of phenylpropanoids
Biosynthesis of alkaloids derived from shikimate pathway
Metabolic pathways
Biosynthesis of secondary metabolites
Degradation of aromatic compounds
Module
M00039  
Monolignol biosynthesis, phenylalanine/tyrosine  => monolignol
M00350  
Capsaicin biosynthesis, L-Phenylalanine => Capsaicin
Enzyme
1.2.1.44        1.14.13.-       2.1.1.104       2.3.1.74        
2.3.1.99        2.3.1.126       2.3.1.133       2.3.1.138       
2.3.1.140       2.3.1.153       2.3.1.215       2.8.3.23        
6.2.1.12
Brite
Phytochemical compounds [BR:br08003]
 Phenylpropanoids
  Monolignols
   Caffeate derivatives
    C00323  Caffeoyl-CoA
BRITE hierarchy
Other DBs
CAS: 
53034-79-0
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        60
            1   C2b C    16.6124  -48.0900
            2   C5a C    17.8249  -47.3900
            3   S2a S    19.0373  -48.0900
            4   C1b C    20.2497  -47.3900
            5   C1b C    21.4622  -48.0900
            6   N1b N    22.6746  -47.3900
            7   C5a C    23.8870  -48.0900
            8   C1b C    25.0995  -47.3900
            9   C1b C    26.3119  -48.0900
            10  N1b N    27.5244  -47.3900
            11  C5a C    28.7368  -48.0900
            12  C1c C    29.9492  -47.3900
            13  C1d C    31.1617  -48.0900
            14  C1b C    32.3741  -47.3900
            15  O2b O    33.5865  -48.0900
            16  O5a O    17.8249  -45.9902
            17  O5a O    23.8870  -49.4899
            18  O5a O    28.7368  -49.4896
            19  O1a O    29.9492  -45.9900
            20  C1a C    31.1617  -46.6900
            21  C1a C    31.1617  -49.4900
            22  P1b P    34.9865  -48.0900
            23  O1c O    36.3865  -48.0900
            24  O1c O    34.9865  -49.4900
            25  C1y C    28.4900  -43.1200
            26  C1y C    29.8900  -43.1200
            27  C1y C    30.3226  -41.7885
            28  O2x O    29.1900  -40.9656
            29  C1y C    28.0574  -41.7885
            30  C1b C    31.6422  -41.3597
            31  O1a O    27.6671  -44.2526
            32  O2b O    30.7129  -44.2526
            33  P1b P    32.1129  -44.2526
            34  O1c O    32.1129  -42.8526
            35  O1c O    33.5129  -44.2526
            36  O1c O    32.1129  -45.6526
            37  C8y C    23.9400  -39.9700
            38  C8y C    23.9400  -41.3700
            39  N4y N    26.3649  -41.3700
            40  C8x C    26.3649  -39.9700
            41  N5x N    25.1524  -39.2700
            42  C8y C    22.7276  -39.2700
            43  N5x N    21.5151  -39.9700
            44  C8x C    21.5151  -41.3700
            45  N5x N    22.7276  -42.0700
            46  N1a N    22.7276  -37.8702
            47  O2b O    33.6245  -41.7920
            48  P1b P    35.0245  -41.7920
            49  O1c O    35.0245  -40.3920
            50  O1c O    36.4245  -41.7920
            51  O2c O    35.0245  -45.0120
            52  C2b C    15.3833  -47.3802
            53  C8y C    14.1792  -48.0753
            54  C8x C    12.9963  -47.3922
            55  C8y C    11.7838  -48.0921
            56  C8y C    11.7837  -49.4921
            57  C8x C    12.9665  -50.1752
            58  C8x C    14.1790  -49.4753
            59  O1a O    10.5528  -47.3810
            60  O1a O    10.5545  -50.2018
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 2
            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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