KEGG   COMPOUND: C16297
Entry
C16297                      Compound                               
Name
Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)
Formula
C30H27O13
Exact mass
595.1452
Mol weight
595.5276
Structure
Reaction
Pathway
map00942  Anthocyanin biosynthesis
map01110  Biosynthesis of secondary metabolites
Enzyme
2.3.1.215       2.4.1.-
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1201 Anthocyanidins
    C16297  Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C16297  Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)
Glycosides [BR:br08021]
 O-glycosides
  Anthocyanin glycosides
   Glycosylated pelargonidin
    C16297  Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)
Other DBs
PubChem: 47205605
ChEBI: 80433
LIPIDMAPS: LMPK12010032
KNApSAcK: C00006757
NIKKAJI: J2.799.436I
KCF data

ATOM        43
            1   C8y C    34.9300  -27.5800
            2   C8y C    34.9300  -26.1800
            3   C8x C    33.7400  -25.4800
            4   C8y C    32.4800  -26.1800
            5   C8x C    32.4800  -27.5800
            6   C8y C    33.7400  -28.2800
            7   C8x C    36.0500  -28.2800
            8   C8y C    37.3100  -27.5800
            9   C8y C    37.3100  -26.1800
            10  O2x O    36.0500  -25.4800 #+
            11  O1a O    33.7400  -29.6800
            12  O1a O    31.2900  -25.4800
            13  C8y C    38.5000  -25.4800
            14  C8x C    39.6900  -26.1800
            15  C8x C    41.0200  -25.4800
            16  C8y C    41.0200  -24.0800
            17  C8x C    39.7600  -23.3800
            18  C8x C    38.5000  -24.0800
            19  O1a O    42.2100  -23.3800
            20  O2a O    38.5000  -28.2800
            21  C1y C    39.6900  -28.9800
            22  C1y C    39.6900  -30.4500
            23  C1y C    40.8800  -31.1500
            24  C1y C    42.1400  -30.4500
            25  C1y C    42.1400  -28.9800
            26  O2x O    40.8800  -28.2800
            27  C1b C    43.3300  -28.2800
            28  O1a O    40.8800  -32.5500
            29  O1a O    38.4300  -31.1500
            30  O1a O    43.3300  -31.1500
            31  O7a O    44.5200  -28.9800
            32  C7a C    45.7100  -28.3500
            33  C2b C    46.9000  -29.0500
            34  C2b C    48.1600  -28.3500
            35  C8y C    49.3500  -29.0500
            36  O6a O    45.7100  -26.9500
            37  C8x C    49.3500  -30.4500
            38  C8x C    50.5400  -31.1500
            39  C8y C    51.7300  -30.4500
            40  C8y C    51.7300  -29.0500
            41  C8x C    50.5400  -28.3500
            42  O1a O    52.9900  -31.1500
            43  O1a O    52.9453  -28.3549
BOND        47
            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     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    6  11 1
            13    4  12 1
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22    8  20 1
            23   21  20 1 #Down
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   25  27 1 #Down
            31   23  28 1 #Down
            32   22  29 1 #Up
            33   24  30 1 #Up
            34   27  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   32  36 2
            40   35  37 2
            41   37  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   35  41 1
            46   39  42 1
            47   40  43 1

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