KEGG   COMPOUND: C08550
Entry
C08550                      Compound                               
Name
Iresinin I
Formula
C36H42N2O23
Exact mass
870.2178
Mol weight
870.7183
Structure
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Betalains
   Betacyanins
    C08550  Iresinin I
Other DBs
CAS: 78413-55-5
PubChem: 10743
ChEBI: 5961
KNApSAcK: C00001592
3DMET: B02218
NIKKAJI: J1.529.024B
LinkDB
KCF data

ATOM        61
            1   C8y C    29.6781  -18.5869
            2   N2y N    31.0025  -19.0222 #+
            3   C8y C    29.6903  -17.1951
            4   C8x C    28.4578  -19.2676
            5   C1y C    31.8365  -17.9002
            6   C2b C    31.0025  -20.4328
            7   C1x C    31.0148  -16.7596
            8   C8x C    28.4884  -16.4838
            9   C8y C    27.3321  -18.5624
            10  C6a C    33.2346  -17.8941
            11  C2b C    32.2105  -21.1379
            12  C8y C    27.2744  -17.1705
            13  O1a O    26.0419  -19.2431
            14  O6a O    33.9337  -16.6799
            15  O6a O    33.9337  -19.1144 #-
            16  C2y C    32.2105  -22.5422
            17  O2a O    26.0725  -16.4530
            18  C1x C    30.9965  -23.2350
            19  C2x C    33.4247  -23.2350
            20  C1y C    26.0787  -15.0549
            21  C1y C    30.9965  -24.6393
            22  C2y C    33.4247  -24.6393
            23  C1y C    24.8584  -14.3559
            24  O2x O    27.2867  -14.3559
            25  N1x N    32.2105  -25.3444
            26  C6a C    29.7823  -25.3444
            27  C6a C    34.6389  -25.3444
            28  O2a O    23.6382  -15.0611
            29  C1y C    24.8584  -12.9578
            30  C1y C    27.2867  -12.9518
            31  O6a O    28.5620  -24.6393
            32  O6a O    29.7823  -26.7487
            33  O6a O    34.6389  -26.7487
            34  O6a O    35.8592  -24.6393
            35  C1y C    22.4240  -15.7602
            36  C1y C    26.0725  -12.2465
            37  O1a O    23.6382  -12.2525
            38  C1b C    28.5007  -12.2465
            39  O2x O    21.2160  -15.0611
            40  C1y C    22.4240  -17.1643
            41  O1a O    26.0725  -10.8545
            42  O7a O    28.4946  -10.8422
            43  C1y C    19.9957  -15.7602
            44  C1y C    21.2160  -17.8573
            45  O1a O    23.6382  -17.8573
            46  C7a C    29.6966  -10.1432
            47  C1y C    19.9957  -17.1643
            48  C6a C    18.7815  -15.0549
            49  O1a O    21.2160  -19.2614
            50  C1b C    30.8983  -10.8361
            51  O6a O    29.6843   -8.7513
            52  O1a O    18.7815  -17.8633
            53  O6a O    17.5613  -15.7602
            54  O6a O    18.7693  -13.6568
            55  C1d C    32.1063  -10.1371
            56  C1b C    33.3082  -10.8299
            57  C1a C    33.0874   -9.1438
            58  O1a O    31.1130   -9.1438
            59  C6a C    34.5162  -10.1309
            60  O6a O    35.7182  -10.8239
            61  O6a O    34.5039   -8.7390
BOND        65
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   16  18 1
            18   16  19 1
            19   20  17 1 #Up
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Down
            26   22  27 1
            27   23  28 1 #Down
            28   23  29 1
            29   24  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   35  28 1 #Up
            35   29  36 1
            36   29  37 1 #Up
            37   30  38 1 #Up
            38   35  39 1
            39   35  40 1
            40   36  41 1 #Down
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Down
            45   42  46 1
            46   43  47 1
            47   43  48 1 #Up
            48   44  49 1 #Up
            49   46  50 1
            50   46  51 2
            51   47  52 1 #Down
            52   48  53 1
            53   48  54 2
            54   50  55 1
            55   55  56 1
            56   55  57 1 #Up
            57   55  58 1 #Down
            58   56  59 1
            59   59  60 1
            60   59  61 2
            61    5   7 1
            62    9  12 1
            63   22  25 1
            64   30  36 1
            65   44  47 1

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