KEGG   COMPOUND: C12644Help
Entry
C12644                      Compound                               

Name
Pelargonidin 3-O-rutinoside
Formula
C27H31O14
Exact mass
579.1714
Mol weight
579.5266
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Anthocyanin biosynthesis
Enzyme
2.4.1.116       2.4.1.-
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1201 Anthocyanidins
    C12644  Pelargonidin 3-O-rutinoside
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C12644  Pelargonidin 3-O-rutinoside
BRITE hierarchy
Other DBs
PubChem: 
ChEBI: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        41
            1   C8y C    28.6855  -14.1628
            2   C8y C    28.6796  -15.5551
            3   C8y C    29.8964  -13.4784
            4   O2x O    27.4921  -13.4549 #+
            5   C8x C    27.4804  -16.2394
            6   O2a O    30.0426  -16.3330
            7   C8x C    31.0839  -14.1803
            8   C8x C    29.8964  -12.0978
            9   C8y C    26.2812  -14.1511
            10  C8y C    26.2755  -15.5491
            11  C1y C    31.3821  -17.2338
            12  C8x C    32.2831  -13.4960
            13  C8x C    31.1014  -11.4135
            14  C8x C    25.0763  -13.4492
            15  C8y C    25.0763  -16.2336
            16  O2x O    31.3355  -18.6203
            17  C1y C    32.6106  -16.5846
            18  C8y C    32.2948  -12.1155
            19  C8y C    23.8714  -14.1511
            20  C8x C    23.8714  -15.5491
            21  O1a O    25.0763  -17.4916
            22  C1y C    32.5112  -19.3572
            23  C1y C    33.7864  -17.3215
            24  O1a O    32.6632  -15.2041
            25  O1a O    33.4997  -11.4252
            26  O1a O    22.6662  -13.4492
            27  C1b C    32.4585  -20.7377
            28  C1y C    33.8038  -18.7080
            29  O1a O    35.0090  -16.6723
            30  O2a O    31.3003  -21.3811
            31  O1a O    34.9036  -19.4508
            32  C1y C    29.9839  -20.5272
            33  C1y C    28.6913  -21.1706
            34  O2x O    29.9666  -19.1409
            35  C1y C    27.5972  -20.4335
            36  O1a O    28.6445  -22.5511
            37  C1y C    28.7909  -18.4038
            38  C1y C    27.5741  -19.0590
            39  O1a O    26.2989  -21.0887
            40  C1a C    28.8435  -17.0174
            41  O1a O    26.3925  -18.3919
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 2
            18   14  19 2
            19   15  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1
            25   19  26 1
            26   22  27 1 #Up
            27   22  28 1
            28   23  29 1 #Up
            29   27  30 1
            30   28  31 1 #Down
            31   32  30 1 #Up
            32   32  33 1
            33   32  34 1
            34   33  35 1
            35   33  36 1 #Down
            36   34  37 1
            37   35  38 1
            38   35  39 1 #Down
            39   37  40 1 #Down
            40   38  41 1 #Up
            41    9  10 2
            42   13  18 1
            43   19  20 1
            44   23  28 1
            45   37  38 1

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