KEGG   COMPOUND: C04491
Entry
C04491                      Compound                               
Name
Cyanidin 3-rutinoside chloride;
Cyanidin-3-rhamnoglucoside chloride;
Keracyanin chloride
Formula
C27H31O15. Cl
Exact mass
630.1351
Mol weight
630.979
Structure
Remark
Same as: D08097
Comment
Cyanidin 3-O-rutinoside [CPD:C08620]
Brite
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C04491  Cyanidin-3-rhamnoglucoside chloride
Glycosides [BR:br08021]
 O-glycosides
  Anthocyanin glycosides
   Glycosylated cyanidin
    C04491  Cyanidin-3-rhamnoglucoside chloride
Other DBs
CAS: 18719-76-1
PubChem: 7110
ChEBI: 16726
KNApSAcK: C00002376
NIKKAJI: J231.166F
KCF data

ATOM        43
            1   X   Cl   17.1955  -10.6411 #-
            2   C8y C    18.4847  -13.3102
            3   C8y C    18.4788  -14.7093
            4   C8y C    19.7016  -12.6224
            5   O2x O    17.2854  -12.5989 #+
            6   C8x C    17.2736  -15.3971
            7   O2a O    19.8485  -15.4912
            8   C8x C    20.8949  -13.3277
            9   C8x C    19.7016  -11.2349
            10  C8y C    16.0685  -13.2985
            11  C8y C    16.1327  -14.7034
            12  C1y C    21.1947  -16.3964
            13  C8y C    22.1001  -12.6400
            14  C8x C    20.9125  -10.5473
            15  C8x C    14.8576  -12.5930
            16  C8y C    14.8576  -15.3913
            17  O2x O    21.2178  -17.7897
            18  C1y C    22.4292  -15.7440
            19  C8y C    22.1118  -11.2527
            20  O1a O    23.3052  -13.3455
            21  C8y C    13.6466  -13.2985
            22  C8x C    13.6466  -14.7034
            23  O1a O    14.8576  -16.7258
            24  C1y C    22.3294  -18.5303
            25  C1y C    23.6109  -16.4846
            26  O1a O    22.4821  -14.3566
            27  O1a O    23.3228  -10.5590
            28  O1a O    12.4356  -12.5930
            29  C1b C    22.2763  -19.9177
            30  C1y C    23.5580  -17.8778
            31  O1a O    24.8395  -15.8321
            32  O2a O    21.1125  -20.5643
            33  O1a O    24.7336  -18.6244
            34  C1y C    19.7191  -19.7061
            35  C1y C    18.4905  -20.3527
            36  O2x O    19.7722  -18.3129
            37  C1y C    17.3907  -19.6120
            38  O1a O    18.4434  -21.7401
            39  C1y C    18.5906  -17.5722
            40  C1y C    17.3677  -18.2306
            41  O1a O    16.0863  -20.2704
            42  C1a C    18.5731  -16.3195
            43  O1a O    16.2507  -17.5602
BOND        46
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     3   6 2
            5     3   7 1
            6     4   8 2
            7     4   9 1
            8     5  10 1
            9     6  11 1
            10   12   7 1 #Up
            11    8  13 1
            12    9  14 2
            13   10  15 1
            14   11  16 1
            15   12  17 1
            16   12  18 1
            17   13  19 2
            18   13  20 1
            19   15  21 2
            20   16  22 2
            21   16  23 1
            22   17  24 1
            23   18  25 1
            24   18  26 1 #Down
            25   19  27 1
            26   21  28 1
            27   24  29 1 #Up
            28   24  30 1
            29   25  31 1 #Up
            30   29  32 1
            31   30  33 1 #Down
            32   34  32 1 #Up
            33   34  35 1
            34   34  36 1
            35   35  37 1
            36   35  38 1 #Down
            37   36  39 1
            38   37  40 1
            39   37  41 1 #Down
            40   39  42 1 #Down
            41   40  43 1 #Up
            42   10  11 2
            43   14  19 1
            44   21  22 1
            45   25  30 1
            46   39  40 1

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