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
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
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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