KEGG   COMPOUND: C17758
Entry
C17758                      Compound                               

Name
4,5-seco-Dopa
Formula
C9H11NO6
Exact mass
229.0586
Mol weight
229.1867
Structure
Reaction
Pathway
map00965  Betalain biosynthesis
Enzyme
1.13.11.-
Other DBs
PubChem: 96024085
ChEBI: 16098
NIKKAJI: J2.751.701C
KCF data

ATOM        16
            1   C2c C    19.6700  -16.5200
            2   C2b C    20.8824  -17.2200
            3   C2b C    18.4576  -17.2200
            4   C2c C    18.4576  -18.6200
            5   O1a O    17.2621  -19.3104
            6   C6a C    19.6867  -19.3298
            7   O6a O    20.8991  -20.0298
            8   C4a C    20.8824  -18.6200
            9   O4a O    22.0948  -19.3200
            10  C1b C    19.6700  -15.1200
            11  C1c C    20.8824  -14.4200
            12  C6a C    20.8824  -13.0200
            13  O6a O    22.0779  -12.3296
            14  O6a O    19.6533  -12.3102
            15  N1a N    22.0948  -15.1200
            16  O6a O    18.6968  -20.3197
BOND        15
            1     1   2 2
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     4   6 1
            6     6   7 2
            7     2   8 1
            8     8   9 2
            9     1  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   11  15 1 #Up
            15    6  16 1

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