KEGG   COMPOUND: C12645
Entry
C12645                      Compound                               

Name
Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside;
Pelargonidin 3-rutinoside-5-glucopyranoside
Formula
C33H41O19
Exact mass
741.2242
Mol weight
741.6672
Structure
Reaction
Pathway
map00942  Anthocyanin biosynthesis
Enzyme
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1201 Anthocyanidins
    C12645  Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C12645  Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside
Glycosides [BR:br08021]
 O-glycosides
  Anthocyanin glycosides
   Glycosylated pelargonidin
    C12645  Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside
Other DBs
CAS: 202338-79-2
PubChem: 583035
ChEBI: 31969
3DMET: B04551
NIKKAJI: J1.120.914I
KCF data

ATOM        52
            1   C8y C    30.5548  -14.1359
            2   C8y C    30.5489  -15.5284
            3   C8y C    31.7659  -13.4514
            4   O2x O    29.3612  -13.4279 #+
            5   C8x C    29.3495  -16.2128
            6   O2a O    31.9121  -16.3065
            7   C8x C    32.9535  -14.1534
            8   C8x C    31.7659  -12.0706
            9   C8y C    28.1502  -14.1242
            10  C8y C    28.1444  -15.5224
            11  C1y C    33.2518  -17.2074
            12  C8x C    34.1529  -13.4690
            13  C8x C    32.9710  -11.3862
            14  C8x C    26.9451  -13.4222
            15  C8y C    26.9451  -16.2070
            16  O2x O    33.2751  -18.5940
            17  C1y C    34.4805  -16.5581
            18  C8y C    34.1646  -12.0883
            19  C8y C    25.7399  -14.1242
            20  C8x C    25.7399  -15.5224
            21  O2a O    26.9451  -17.6052
            22  C1y C    34.3811  -19.3311
            23  C1y C    35.6564  -17.2951
            24  O1a O    34.5331  -15.1773
            25  O1a O    35.3697  -11.3979
            26  O1a O    24.5346  -13.4222
            27  C1b C    34.3283  -20.7118
            28  C1y C    35.6039  -18.6818
            29  O1a O    36.8792  -16.6458
            30  O2a O    33.1700  -21.3553
            31  O1a O    36.7739  -19.4247
            32  C1y C    31.8534  -20.5012
            33  C1y C    30.5606  -21.1448
            34  O2x O    31.8361  -19.1147
            35  C1y C    29.4664  -20.4076
            36  O1a O    30.5138  -22.5255
            37  C1y C    30.6602  -18.3775
            38  C1y C    29.4432  -19.0328
            39  O1a O    28.1678  -21.2728
            40  C1a C    30.7128  -16.9909
            41  O1a O    28.2615  -18.4356
            42  C1y C    25.7328  -18.3051
            43  O2x O    24.5272  -17.6042
            44  C1y C    23.3149  -18.3041
            45  C1y C    23.3149  -19.7038
            46  C1y C    24.5272  -20.4037
            47  C1y C    25.7393  -19.7038
            48  O1a O    26.9530  -20.3308
            49  O1a O    24.5272  -21.8034
            50  O1a O    22.1027  -20.4037
            51  C1b C    22.1027  -17.6042
            52  O1a O    20.8904  -18.3041
BOND        57
            1     7  12 1
            2     8  13 2
            3     9  14 1
            4    10  15 1
            5    11  16 1
            6    11  17 1
            7    12  18 2
            8    14  19 2
            9    15  20 2
            10   15  21 1
            11   16  22 1
            12   17  23 1
            13   17  24 1 #Down
            14   18  25 1
            15   19  26 1
            16   22  27 1 #Up
            17   22  28 1
            18   23  29 1 #Up
            19   27  30 1
            20   28  31 1 #Down
            21   32  30 1 #Up
            22   32  33 1
            23   32  34 1
            24   33  35 1
            25   33  36 1 #Down
            26   34  37 1
            27   35  38 1
            28   35  39 1 #Down
            29   37  40 1 #Down
            30   38  41 1 #Up
            31    9  10 2
            32   13  18 1
            33   19  20 1
            34   23  28 1
            35   37  38 1
            36   42  21 1 #Up
            37    1   2 1
            38    1   3 1
            39    1   4 2
            40    2   5 2
            41    2   6 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  42 1
            48    3   7 2
            49   47  48 1 #Down
            50    3   8 1
            51   46  49 1 #Up
            52    4   9 1
            53   45  50 1 #Down
            54    5  10 1
            55   44  51 1 #Up
            56   11   6 1 #Up
            57   51  52 1

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