KEGG   COMPOUND: C08725Help
Entry
C08725                      Compound                               

Name
Pelargonin;
Pelargonidin 3,5-di-beta-D-glucoside
Formula
C27H31O15
Exact mass
595.1663
Mol weight
595.526
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00942  Anthocyanin biosynthesis
Enzyme
2.3.1.153       2.3.1.215       2.4.1.298       2.4.1.299
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1201 Anthocyanidins
    C08725  Pelargonin
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C08725  Pelargonin
BRITE hierarchy
Other DBs
CAS: 17334-58-6
PubChem: 10918
ChEBI: 133365
KNApSAcK: C00002387
3DMET: B02357
NIKKAJI: J243.859C
KCF data Show

ATOM        42
            1   C8y C    28.1803  -15.8662
            2   C8y C    28.1861  -14.4657
            3   C8y C    26.9781  -16.5724
            4   C8x C    29.3941  -16.5724
            5   O2x O    29.4057  -13.7830 #+
            6   C8x C    26.9781  -13.7771
            7   O2a O    26.9781  -17.9263
            8   C8x C    25.7644  -15.8722
            9   C8y C    30.6020  -15.8838
            10  C8y C    30.6137  -14.4833
            11  C8y C    25.7644  -14.4657
            12  C1y C    25.6476  -18.7608
            13  O2a O    31.7983  -16.5841
            14  C8y C    31.8100  -13.8004
            15  O1a O    24.5622  -13.7713
            16  O2x O    24.4513  -18.0662
            17  C1y C    25.6476  -20.1496
            18  C1y C    33.1989  -17.4827
            19  C8x C    33.0063  -14.5007
            20  C8x C    31.8159  -12.4115
            21  C1y C    23.2493  -18.7608
            22  C1y C    24.4513  -20.8497
            23  O1a O    26.8556  -20.8497
            24  O2x O    33.1872  -18.8657
            25  C1y C    34.4069  -16.7999
            26  C8x C    34.2143  -13.8121
            27  C8x C    33.0180  -11.7172
            28  C1y C    23.2493  -20.1496
            29  C1b C    22.0471  -18.0662
            30  O1a O    24.4513  -22.2386
            31  C1y C    34.3893  -19.5719
            32  C1y C    35.6032  -17.4944
            33  O1a O    34.4126  -15.4112
            34  C8y C    34.2200  -12.4232
            35  O1a O    22.0471  -20.8497
            36  O1a O    20.8450  -18.7608
            37  C1y C    35.6615  -18.8890
            38  C1b C    34.3776  -20.9665
            39  O1a O    36.8111  -16.8175
            40  O1a O    35.4280  -11.7346
            41  O1a O    36.7935  -19.5952
            42  O1a O    33.1696  -21.6494
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11   12   7 1 #Up
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   18  13 1 #Up
            18   14  19 2
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Down
            23   18  24 1
            24   18  25 1
            25   19  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 1 #Up
            29   22  30 1 #Up
            30   24  31 1
            31   25  32 1
            32   25  33 1 #Down
            33   26  34 2
            34   28  35 1 #Down
            35   29  36 1
            36   31  37 1
            37   31  38 1 #Up
            38   32  39 1 #Up
            39   34  40 1
            40   37  41 1 #Down
            41   38  42 1
            42    8  11 1
            43    9  10 1
            44   22  28 1
            45   27  34 1
            46   32  37 1

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