KEGG   COMPOUND: C17757
Entry
C17757                      Compound                               

Name
2-Descarboxy-betanidin
Formula
C17H17N2O6
Exact mass
345.1087
Mol weight
345.3267
Structure
Reaction
Pathway
map00965  Betalain biosynthesis
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Betalains
   Betacyanins
    C17757  2-Descarboxy-betanidin
Other DBs
PubChem: 96024084
ChEBI: 81320
NIKKAJI: J1.549.411E
KCF data

ATOM        25
            1   C2y C    19.9289  -17.1060
            2   C1x C    18.7047  -17.7881
            3   C2x C    21.1297  -17.8114
            4   C2b C    19.9347  -15.7070
            5   C1y C    18.6930  -19.1930
            6   C2y C    21.1181  -19.2104
            7   C2b C    18.6580  -15.0017
            8   N1x N    19.9056  -19.9042
            9   C6a C    17.4748  -19.8866
            10  C6a C    22.3190  -19.9275
            11  N2y N    18.7164  -13.5910 #+
            12  O6a O    16.2739  -19.1697
            13  O6a O    17.5272  -21.2856
            14  O6a O    22.3014  -21.3265
            15  O6a O    23.5374  -19.2337
            16  C1x C    19.5383  -12.4601
            17  C1x C    18.7164  -11.3294
            18  C8y C    17.3872  -11.7665
            19  C8x C    16.1806  -11.0611
            20  C8y C    17.3872  -13.1595
            21  C8y C    14.9681  -11.7665
            22  C8x C    16.1806  -13.8650
            23  C8y C    14.9681  -13.1655
            24  O1a O    13.7498  -11.0611
            25  O1a O    13.7498  -13.8591
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 2
            14   10  15 1
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   23  25 1
            25    6   8 1
            26   22  23 2
            27   11  20 1

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