KEGG   COMPOUND: C08539Help
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
388.3282
Structure
Mol fileKCF fileDB search
Comment
including tautomers
Reaction
Pathway
map00965  Betalain biosynthesis
map01110  Biosynthesis of secondary metabolites
Enzyme
2.4.1.-
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Betalains
   Betacyanins
    C08539  Betanidin
BRITE hierarchy
Other DBs
CAS: 2181-76-2
PubChem: 10732
ChEBI: 3079
KNApSAcK: C00001583
3DMET: B02209
NIKKAJI: J325.712F
KCF data Show

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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