KEGG   COMPOUND: C08542
Entry
C08542                      Compound                               

Name
Celosianin II
Formula
C40H42N2O22
Exact mass
902.2229
Mol weight
902.7617
Structure
Reaction
Pathway
map00965  Betalain biosynthesis
Enzyme
2.3.1.-
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Betalains
   Betacyanins
    C08542  Celosianin II
Other DBs
CAS: 114847-18-6
PubChem: 10735
ChEBI: 3530
KNApSAcK: C00001586
3DMET: B02212
NIKKAJI: J1.529.028E
KCF data

ATOM        64
            1   C8y C    29.6879  -17.5405
            2   C8y C    29.6996  -16.1456
            3   N2y N    31.0129  -17.9782 #+
            4   C8x C    28.4680  -18.2235
            5   C1x C    31.0303  -15.7137
            6   C8x C    28.4971  -15.4335
            7   C1y C    31.8475  -16.8518
            8   C2b C    31.0129  -19.3850
            9   C8y C    27.2715  -17.5172
            10  C8y C    27.2832  -16.1223
            11  C6a C    33.2482  -16.8460
            12  C2b C    32.2268  -20.0912
            13  O1a O    26.0516  -18.2001
            14  O2a O    26.0809  -15.4043
            15  O6a O    33.9486  -15.6319
            16  O6a O    33.9486  -18.0658 #-
            17  C2y C    32.2268  -21.4977
            18  C1y C    26.0866  -14.0034
            19  C1x C    31.0069  -22.1924
            20  C2x C    33.4408  -22.1924
            21  C1y C    24.8668  -13.3032
            22  O2x O    27.2948  -13.3032
            23  C1y C    31.0069  -23.5990
            24  C2y C    33.4408  -23.5990
            25  O2a O    23.6469  -14.0094
            26  C1y C    24.8668  -11.9081
            27  C1y C    27.2948  -11.9024
            28  N1x N    32.2268  -24.3053
            29  C6a C    29.7930  -24.3053
            30  C6a C    34.6549  -24.3053
            31  C1y C    22.4329  -14.7098
            32  C1y C    26.0809  -11.1961
            33  O1a O    23.6469  -11.2020
            34  C1b C    28.5088  -11.1961
            35  O6a O    28.5731  -23.5990
            36  O6a O    29.7930  -25.7059
            37  O6a O    34.6549  -25.7059
            38  O6a O    35.8748  -23.5990
            39  C1y C    22.4329  -16.1164
            40  O2x O    21.2188  -14.0094
            41  O1a O    26.0809   -9.8012
            42  O1a O    28.5030   -9.7952
            43  C1y C    21.2188  -16.8110
            44  O7a O    23.6469  -16.8110
            45  C1y C    19.9991  -14.7098
            46  C1y C    19.9991  -16.1164
            47  O1a O    21.2188  -18.2176
            48  C7a C    23.6411  -18.2001
            49  C6a C    18.7850  -14.0034
            50  O1a O    18.7850  -16.8168
            51  C2b C    22.4387  -18.8889
            52  O6a O    24.8493  -18.8946
            53  O6a O    17.5651  -14.7098
            54  O6a O    18.7850  -12.6028
            55  C2b C    22.4387  -20.2779
            56  C8y C    21.2305  -20.9666
            57  C8x C    21.2247  -22.3616
            58  C8x C    20.0282  -20.2721
            59  C8y C    20.0223  -23.0504
            60  C8x C    18.8258  -20.9608
            61  C8y C    18.8200  -22.3500
            62  O2a O    20.0165  -24.4395
            63  O1a O    17.6001  -23.0387
            64  C1a C    18.8026  -25.1282
BOND        69
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   18  14 1 #Up
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1 #Down
            25   21  26 1
            26   22  27 1
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   31  25 1 #Up
            31   26  32 1
            32   26  33 1 #Up
            33   27  34 1 #Up
            34   29  35 1
            35   29  36 2
            36   30  37 1
            37   30  38 2
            38   31  39 1
            39   31  40 1
            40   32  41 1 #Down
            41   34  42 1
            42   39  43 1
            43   39  44 1 #Down
            44   40  45 1
            45   43  46 1
            46   43  47 1 #Up
            47   44  48 1
            48   45  49 1 #Up
            49   46  50 1 #Down
            50   48  51 1
            51   48  52 2
            52   49  53 1
            53   49  54 2
            54   51  55 2
            55   55  56 1
            56   56  57 1
            57   56  58 2
            58   57  59 2
            59   58  60 1
            60   59  61 1
            61   59  62 1
            62   61  63 1
            63   62  64 1
            64    5   7 1
            65    9  10 1
            66   24  28 1
            67   27  32 1
            68   45  46 1
            69   60  61 2

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