KEGG   COMPOUND: C20490
Entry
C20490                      Compound                               

Name
Cyanidin 3-O-beta-D-sambubioside
Formula
C26H29O15
Exact mass
581.1506
Mol weight
581.4995
Structure
Reaction
Pathway
map00942  Anthocyanin biosynthesis
Enzyme
2.4.1.295       2.4.2.51
Other DBs
PubChem: 172232239
ChEBI: 74811
KCF data

ATOM        41
            1   C1y C    22.5446  -14.1443
            2   O2x O    22.5446  -15.4959
            3   C1x C    23.7153  -16.1719
            4   C1y C    24.8860  -15.4959
            5   C1y C    24.8860  -14.1443
            6   C1y C    23.7153  -13.4684
            7   O1a O    26.0747  -16.1824
            8   O1a O    26.0747  -13.4578
            9   O1a O    23.7153  -12.1168
            10  C8y C    17.1169  -13.5231
            11  C8y C    17.1113  -14.8799
            12  C8y C    18.2986  -12.8448
            13  O2x O    15.9468  -12.8334 #+
            14  O2a O    18.1121  -16.3071
            15  C8x C    15.9355  -15.5525
            16  C8x C    19.4742  -13.5287
            17  C8x C    18.2986  -11.4825
            18  C8y C    14.7653  -13.5119
            19  C1y C    19.4516  -17.5940
            20  C8y C    14.7596  -14.8687
            21  C8x C    20.6557  -12.8503
            22  C8y C    19.4799  -10.8042
            23  C8x C    13.5895  -12.8279
            24  O2x O    19.4516  -18.9449
            25  C1y C    20.6276  -16.9155
            26  C8y C    13.5895  -15.5469
            27  C8y C    20.6614  -11.4880
            28  C8y C    12.4136  -13.5119
            29  C1y C    20.6276  -19.6233
            30  C1y C    21.7920  -17.5940
            31  O2a O    20.6951  -15.4297
            32  C8x C    12.4136  -14.8687
            33  O1a O    13.5895  -16.8979
            34  O1a O    21.8314  -10.8153
            35  O1a O    11.2434  -12.8392
            36  C1y C    21.7920  -18.9449
            37  C1b C    20.6276  -20.9745
            38  O1a O    22.9677  -16.9155
            39  O1a O    22.9677  -19.6178
            40  O1a O    19.4573  -21.6529
            41  O1a O    19.4827   -9.3802
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Down
            8     5   8 1 #Up
            9     6   9 1 #Down
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 2
            16   12  17 1
            17   13  18 1
            18   19  14 1 #Up
            19   15  20 1
            20   16  21 1
            21   17  22 2
            22   18  23 1
            23   19  24 1
            24   19  25 1
            25   20  26 1
            26   21  27 2
            27   23  28 2
            28   24  29 1
            29   25  30 1
            30   25  31 1 #Down
            31   26  32 2
            32   26  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   29  37 1 #Up
            37   30  38 1 #Up
            38   36  39 1 #Down
            39   37  40 1
            40   18  20 2
            41   22  27 1
            42   28  32 1
            43   30  36 1
            44    1  31 1 #Up
            45   22  41 1

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