KEGG   COMPOUND: C12640Help
Entry
C12640                      Compound                               

Name
Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside;
Bisdemalonylsalvianin
Formula
C36H37O18
Exact mass
757.198
Mol weight
757.6682
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Anthocyanin biosynthesis
Enzyme
2.3.1.172       2.3.1.215       2.4.1.-
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1201 Anthocyanidins
    C12640  Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C12640  Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside
BRITE hierarchy
Other DBs
CAS: 
168753-26-2
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        54
            1   C1b C    34.2310  -17.2992
            2   O7a O    33.0185  -17.9981
            3   C7a C    33.0052  -19.3943
            4   C2b C    31.7849  -20.0864
            5   O6a O    34.2121  -20.1094
            6   C2b C    31.7736  -21.4844
            7   C8y C    30.5543  -22.1713
            8   C8x C    29.3603  -21.4624
            9   C8x C    28.1410  -22.1495
            10  C8y C    28.1299  -23.5498
            11  C8y C    29.3378  -24.2632
            12  C8x C    30.5501  -23.5692
            13  O1a O    26.9104  -24.2438
            14  C1y C    25.9070  -15.2029
            15  O2x O    24.6972  -14.5053
            16  C1y C    23.4834  -15.2020
            17  C1y C    23.4834  -16.6023
            18  C1y C    24.6972  -17.3061
            19  C1y C    25.9109  -16.6023
            20  O1a O    27.1256  -17.3044
            21  O1a O    24.6972  -18.7066
            22  O1a O    22.2697  -17.3061
            23  C1b C    22.2697  -14.5053
            24  C8y C    30.5932  -10.9800
            25  C8y C    30.5873  -12.3847
            26  C8y C    31.8175  -10.2811
            27  O2x O    29.3876  -10.2694 #+
            28  O2a O    31.6951  -13.0265
            29  C8x C    29.3760  -13.0848
            30  C8x C    33.0359  -10.9857
            31  C8x C    31.8175   -8.8705
            32  C8y C    28.1635  -10.9683
            33  C1y C    33.0126  -13.7953
            34  C8y C    28.1576  -12.3730
            35  C8x C    34.3301  -10.2868
            36  C8x C    33.0418   -8.1645
            37  C8x C    26.9449  -10.2637
            38  O2x O    33.0126  -15.1942
            39  C1y C    34.2310  -13.0964
            40  C8y C    26.9449  -13.0790
            41  C8y C    34.2658   -8.8762
            42  C8y C    25.7265  -10.9683
            43  C1y C    34.2310  -15.9001
            44  C1y C    35.4378  -13.7953
            45  O1a O    34.2310  -11.6975
            46  C8x C    25.7265  -12.3730
            47  O1a O    35.4785   -8.1762
            48  O1a O    24.5140  -10.2754
            49  C1y C    35.4378  -15.1942
            50  O1a O    36.6562  -13.0964
            51  O1a O    36.6562  -15.8943
            52  O2a O    26.9464  -14.4795
            53  O1a O    21.0630  -15.2018
            54  O1a O    29.3283  -25.6566
BOND        59
            1    10  13 1
            2     6   7 1
            3     1   2 1
            4     2   3 1
            5     3   4 1
            6     3   5 2
            7     4   6 2
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12   7 1
            14   30  35 1
            15   31  36 2
            16   32  37 1
            17   33  38 1
            18   33  39 1
            19   34  40 1
            20   35  41 2
            21   37  42 2
            22   38  43 1
            23   39  44 1
            24   39  45 1 #Down
            25   40  46 2
            26   41  47 1
            27   42  48 1
            28   43  49 1
            29   43   1 1 #Up
            30   44  50 1 #Up
            31   49  51 1 #Down
            32   32  34 2
            33   36  41 1
            34   42  46 1
            35   44  49 1
            36   24  25 1
            37   24  26 1
            38   24  27 2
            39   25  28 1
            40   25  29 2
            41   26  30 2
            42   26  31 1
            43   27  32 1
            44   33  28 1 #Up
            45   29  34 1
            46   19  20 1 #Down
            47   40  52 1
            48   18  21 1 #Up
            49   17  22 1 #Down
            50   16  23 1 #Up
            51   14  15 1
            52   15  16 1
            53   16  17 1
            54   17  18 1
            55   18  19 1
            56   19  14 1
            57   14  52 1 #Up
            58   23  53 1
            59   11  54 1

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