KEGG   COMPOUND: C12642Help
Entry
C12642                      Compound                               

Name
Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)
Formula
C24H23O13
Exact mass
519.1139
Mol weight
519.4316
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Anthocyanin biosynthesis
Enzyme
2.3.1.171       2.3.1.-
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1201 Anthocyanidins
    C12642  Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C12642  Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)
BRITE hierarchy
Other DBs
CAS: 
165070-68-8
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        37
            1   C8y C    28.8912  -14.8160
            2   C8y C    28.8852  -16.2172
            3   C8y C    30.1113  -14.1155
            4   O2x O    27.6827  -14.1038 #+
            5   O2a O    29.9886  -16.8534
            6   C8x C    27.6710  -16.9118
            7   C8x C    31.3255  -14.8218
            8   C8x C    30.1113  -12.7086
            9   C8y C    26.4625  -14.8044
            10  C1y C    31.3022  -17.6241
            11  C8y C    26.4566  -16.2055
            12  C8x C    32.5457  -14.1212
            13  C8x C    31.3314  -12.0080
            14  C8x C    25.2482  -14.0980
            15  O2x O    31.3022  -19.0193
            16  C1y C    32.5165  -16.9235
            17  C8y C    25.2482  -16.9060
            18  C8y C    32.5514  -12.7144
            19  C8y C    24.0339  -14.8044
            20  C1y C    32.5165  -19.7198
            21  C1y C    33.7191  -17.6241
            22  O1a O    32.5165  -15.5283
            23  C8x C    24.0339  -16.2055
            24  O1a O    25.2482  -18.3013
            25  O1a O    33.7599  -12.0197
            26  O1a O    22.8255  -14.1097
            27  C1y C    33.7191  -19.0193
            28  C1b C    32.5165  -21.1152
            29  O1a O    34.9333  -16.9235
            30  O1a O    34.9333  -19.7141
            31  O7a O    31.3081  -21.8157
            32  C7a C    30.0972  -21.1196
            33  C1b C    28.8888  -21.8200
            34  C6a C    27.6780  -21.1238
            35  O6a O    30.0947  -19.7229
            36  O6a O    27.6756  -19.7271
            37  O6a O    26.4697  -21.8244
BOND        40
            1     3   7 2
            2     3   8 1
            3     4   9 1
            4    10   5 1 #Up
            5     6  11 1
            6     7  12 1
            7     8  13 2
            8     9  14 1
            9    10  15 1
            10   10  16 1
            11   11  17 1
            12   12  18 2
            13   14  19 2
            14   15  20 1
            15   16  21 1
            16   16  22 1 #Down
            17   17  23 2
            18   17  24 1
            19   18  25 1
            20   19  26 1
            21   20  27 1
            22   20  28 1 #Up
            23   21  29 1 #Up
            24   27  30 1 #Down
            25   28  31 1
            26    9  11 2
            27   13  18 1
            28   19  23 1
            29   21  27 1
            30   31  32 1
            31    1   2 1
            32   32  33 1
            33    1   3 1
            34   33  34 1
            35    1   4 2
            36   32  35 2
            37    2   5 1
            38   34  36 1
            39    2   6 2
            40   34  37 2

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