KEGG   COMPOUND: C12646Help
Entry
C12646                      Compound                               

Name
Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside;
Cyanidin 3-rutinoside 5-glucoside
Formula
C33H41O20
Exact mass
757.2191
Mol weight
757.6666
Structure
Mol fileKCF fileDB searchJmolKegDraw
Comment
Cyanidin 3-rutinoside 5-glucoside chloride [CPD:C04787]
Reaction
Pathway
Anthocyanin biosynthesis
Enzyme
Brite
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C12646  Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside
BRITE hierarchy
Other DBs
CAS: 
135558-26-8
PubChem: 
ChEBI: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        53
            1   C8y C    30.4984  -14.1360
            2   C8y C    30.4924  -15.5284
            3   C8y C    31.7094  -13.4514
            4   O2x O    29.3048  -13.4279 #+
            5   C8x C    29.2931  -16.2128
            6   O2a O    31.8557  -16.3065
            7   C8x C    32.8971  -14.1534
            8   C8x C    31.7094  -12.0706
            9   C8y C    28.0937  -14.1242
            10  C8y C    28.0879  -15.5225
            11  C1y C    33.1954  -17.2074
            12  C8y C    34.0964  -13.4690
            13  C8x C    32.9146  -11.3862
            14  C8x C    26.8886  -13.4222
            15  C8y C    26.8886  -16.2070
            16  O2x O    33.1487  -18.5941
            17  C1y C    34.4241  -16.5581
            18  C8y C    34.1081  -12.0883
            19  C8y C    25.6835  -14.1242
            20  C8x C    25.6835  -15.5225
            21  O2a O    26.8886  -17.6053
            22  C1y C    34.3246  -19.3311
            23  C1y C    35.6000  -17.2951
            24  O1a O    34.4767  -15.1774
            25  O1a O    35.3133  -11.3979
            26  O1a O    24.4782  -13.4222
            27  C1b C    34.2719  -20.7118
            28  C1y C    35.6174  -18.6818
            29  O1a O    36.8228  -16.6458
            30  O2a O    33.1136  -21.3553
            31  O1a O    36.7174  -19.4247
            32  C1y C    31.7969  -20.5013
            33  C1y C    30.5041  -21.1448
            34  O2x O    31.7797  -19.1148
            35  C1y C    29.4099  -20.4076
            36  O1a O    30.4573  -22.5255
            37  C1y C    30.6037  -18.3776
            38  C1y C    29.3867  -19.0328
            39  O1a O    28.1814  -21.2028
            40  C1a C    30.6563  -16.9909
            41  O1a O    28.2050  -18.3656
            42  C1y C    25.6765  -18.3051
            43  O2x O    24.4707  -17.6042
            44  C1y C    23.2584  -18.3041
            45  C1y C    23.2584  -19.7038
            46  C1y C    24.4707  -20.4037
            47  C1y C    25.6830  -19.7038
            48  O1a O    26.8967  -20.2608
            49  O1a O    24.4707  -21.8034
            50  O1a O    22.0462  -20.4037
            51  C1b C    22.0462  -17.6042
            52  O1a O    20.8341  -18.3041
            53  O1a O    35.3039  -14.1770
BOND        58
            1     8  13 2
            2     9  14 1
            3    10  15 1
            4    11  16 1
            5    11  17 1
            6    12  18 2
            7    14  19 2
            8    15  20 2
            9    15  21 1
            10   16  22 1
            11   17  23 1
            12   17  24 1 #Down
            13   18  25 1
            14   19  26 1
            15   22  27 1 #Up
            16   22  28 1
            17   23  29 1 #Up
            18   27  30 1
            19   28  31 1 #Down
            20   32  30 1 #Up
            21   32  33 1
            22   32  34 1
            23   33  35 1
            24   33  36 1 #Down
            25   34  37 1
            26   35  38 1
            27   35  39 1 #Down
            28   37  40 1 #Down
            29   38  41 1 #Up
            30    9  10 2
            31   13  18 1
            32   19  20 1
            33   23  28 1
            34   37  38 1
            35   42  21 1 #Up
            36    1   2 1
            37    1   3 1
            38    1   4 2
            39    2   5 2
            40    2   6 1
            41   42  43 1
            42   43  44 1
            43   44  45 1
            44   45  46 1
            45   46  47 1
            46   47  42 1
            47    3   7 2
            48   47  48 1 #Down
            49    3   8 1
            50   46  49 1 #Up
            51    4   9 1
            52   45  50 1 #Down
            53    5  10 1
            54   44  51 1 #Up
            55   11   6 1 #Up
            56   51  52 1
            57    7  12 1
            58   12  53 1

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