KEGG   COMPOUND: C08540
Entry
C08540                      Compound                               

Name
Betanin
Formula
C24H26N2O13
Exact mass
550.1435
Mol weight
550.4688
Structure
Reaction
Pathway
map00965  Betalain biosynthesis
map01110  Biosynthesis of secondary metabolites
Enzyme
2.3.1.-         2.4.1.-
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Betalains
   Betacyanins
    C08540  Betanin
Other DBs
CAS: 7659-95-2
PubChem: 10733
ChEBI: 3080
ChEMBL: CHEMBL1172614
KNApSAcK: C00001584
3DMET: B02210
NIKKAJI: J208.046J
KCF data

ATOM        39
            1   C8y C    26.6057  -17.5236
            2   C8y C    26.6174  -16.1306
            3   N2y N    27.9287  -17.9606 #+
            4   C8x C    25.3877  -18.2054
            5   C1x C    27.9461  -15.6993
            6   C8x C    25.4169  -15.4196
            7   C1y C    28.7621  -16.8359
            8   C2b C    27.9287  -19.3651
            9   C8y C    24.1930  -17.5003
            10  C8y C    24.2047  -16.1073
            11  C6a C    30.1607  -16.8300
            12  C2b C    29.1408  -20.0703
            13  O1a O    22.9751  -18.1820
            14  O2a O    23.0042  -15.3906
            15  O6a O    30.8601  -15.6179
            16  O6a O    30.8601  -18.0480 #-
            17  C2y C    29.1408  -21.4748
            18  C1y C    23.0100  -13.9919
            19  C1x C    27.9228  -22.1682
            20  C2x C    30.3531  -22.1682
            21  O2x O    24.2163  -13.2925
            22  C1y C    21.7921  -13.2925
            23  C1y C    27.9228  -23.5728
            24  C2y C    30.3531  -23.5728
            25  C1y C    24.2163  -11.8939
            26  C1y C    21.7921  -11.8998
            27  O1a O    20.5741  -13.9976
            28  N1x N    29.1408  -24.2779
            29  C6a C    26.7107  -24.2779
            30  C6a C    31.5652  -24.2779
            31  C1y C    23.0042  -11.1888
            32  C1b C    25.4286  -11.1888
            33  O1a O    20.5741  -11.1945
            34  O6a O    25.4926  -23.5728
            35  O6a O    26.7107  -25.6766
            36  O6a O    31.5652  -25.6766
            37  O6a O    32.7832  -23.5728
            38  O1a O    23.0042   -9.7958
            39  O1a O    25.4227   -9.7842
BOND        42
            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
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1 #Down
            38   32  39 1
            39    5   7 1
            40    9  10 1
            41   24  28 1
            42   26  31 1

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