KEGG   COMPOUND: C00852Help
Entry
C00852                      Compound                               

Name
Chlorogenate;
Chlorogenic acid;
Caffeoyl quinic acid;
trans-5-O-Caffeoyl-D-quinate
Formula
C16H18O9
Exact mass
354.0951
Mol weight
354.3087
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Phenylpropanoid biosynthesis
Flavonoid biosynthesis
Stilbenoid, diarylheptanoid and gingerol biosynthesis
Biosynthesis of secondary metabolites
Enzyme
1.14.13.36      2.3.1.98        2.3.1.99        2.3.1.133       
3.1.1.42
Brite
Phytochemical compounds [BR:br08003]
 Phenylpropanoids
  Monolignols
   Caffeate derivatives
    C00852  Chlorogenate
BRITE hierarchy
Other DBs
CAS: 
327-97-9 202650-88-2
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        25
            1   C8y C    30.4690  -19.9662
            2   C8x C    30.4690  -21.3672
            3   C8x C    31.6824  -22.0678
            4   C8y C    32.8958  -21.3672
            5   C8y C    32.8958  -19.9662
            6   C8x C    31.6824  -19.2657
            7   O1a O    34.1278  -19.2547
            8   O1a O    34.1278  -22.0788
            9   C2b C    29.2557  -19.2657
            10  C2b C    28.0593  -19.9566
            11  C7a C    26.8710  -19.2706
            12  O7a O    25.6789  -19.9591
            13  O6a O    26.8708  -18.0048
            14  C1y C    24.4885  -19.2719
            15  C1x C    24.4883  -17.8648
            16  C1z C    23.2749  -17.1645
            17  C1x C    22.0617  -17.8651
            18  C1y C    22.0618  -19.2722
            19  C1y C    23.2752  -19.9725
            20  O1a O    20.8520  -19.9708
            21  O1a O    23.2753  -21.3670
            22  C6a C    24.4883  -16.4639
            23  O1a O    22.0616  -16.4639
            24  O6a O    24.4883  -15.0629
            25  O6a O    25.7210  -17.1759
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   14  12 1 #Up
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   18  20 1 #Down
            22   19  21 1 #Down
            23   16  22 1 #Up
            24   16  23 1 #Down
            25   22  24 2
            26   22  25 1

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