KEGG   COMPOUND: C08539
Entry
C08539                      Compound                               
Name
Betanidin;
(2S)-4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
Formula
C18H16N2O8
Exact mass
388.0907
Mol weight
388.33
Structure
Comment
including tautomers
Reaction
Pathway
map00965  Betalain biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00961  Betacyanin biosynthesis, L-tyrosine => amaranthin
Enzyme
2.4.1.-
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Betalains
   Betacyanins
    C08539  Betanidin
Other DBs
CAS: 2181-76-2
PubChem: 10732
ChEBI: 3079
KNApSAcK: C00001583
3DMET: B02209
NIKKAJI: J325.712F
LinkDB
KCF data

ATOM        28
            1   C8y C    25.4283  -14.7017
            2   N2y N    26.7517  -15.1388 #+
            3   C8y C    25.4400  -13.3085
            4   C8x C    24.2100  -15.3838
            5   C1y C    27.5852  -14.0138
            6   C2b C    26.7517  -16.5438
            7   C1x C    26.7691  -12.8771
            8   C8x C    24.2393  -12.5973
            9   C8y C    23.0152  -14.6783
            10  C6a C    28.9843  -14.0081
            11  C2b C    27.9641  -17.2491
            12  C8y C    23.0267  -13.2852
            13  O1a O    21.7968  -15.3604
            14  O6a O    29.6838  -12.7955
            15  O6a O    29.6838  -15.2264 #-
            16  C2y C    27.9641  -18.6540
            17  O1a O    21.8259  -12.5683
            18  C1x C    26.7457  -19.3476
            19  C2x C    29.1767  -19.3476
            20  C1y C    26.7457  -20.7524
            21  C2y C    29.1767  -20.7524
            22  N1x N    27.9641  -21.4579
            23  C6a C    25.5333  -21.4579
            24  C6a C    30.3891  -21.4579
            25  O6a O    24.3150  -20.7524
            26  O6a O    25.5333  -22.8569
            27  O6a O    30.3891  -22.8569
            28  O6a O    31.6074  -20.7524
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   24  28 2
            28    5   7 1
            29    9  12 1
            30   21  22 1

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