KEGG   COMPOUND: C08540Help
Entry
C08540                      Compound                               

Name
Betanin
Formula
C24H26N2O13
Exact mass
550.1435
Mol weight
550.4688
Structure
Mol fileKCF fileDB search
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
BRITE hierarchy
Other DBs
CAS: 7659-95-2
PubChem: 10733
ChEBI: 3080
ChEMBL: CHEMBL1172614
KNApSAcK: C00001584
3DMET: B02210
NIKKAJI: J208.046J
LinkDB All DBs
KCF data Show

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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