KEGG   COMPOUND: C17219
Entry
C17219                      Compound                               
Name
3-(4'-Methylthio)butylmalic acid;
3-(4'-Methylthio)butylmalate
Formula
C9H16O5S
Exact mass
236.0718
Mol weight
236.2853
Structure
Reaction
R08628 R08629
Pathway
map00966  Glucosinolate biosynthesis
map01210  2-Oxocarboxylic acid metabolism
Enzyme
1.1.1.-         4.2.1.170
Other DBs
PubChem: 96023627
ChEBI: 80967
NIKKAJI: J2.806.001G
LinkDB
KCF data

ATOM        15
            1   C1b C    23.2946  -17.8992
            2   C1b C    24.5100  -17.1974
            3   C1b C    25.7256  -17.8992
            4   C1c C    26.9409  -17.1974
            5   C1c C    28.1564  -17.8992
            6   C6a C    29.3719  -17.1974
            7   C1b C    22.0792  -17.1974
            8   O1a O    28.1564  -19.3025
            9   S2a S    20.8806  -17.8895
            10  C1a C    19.6888  -17.2014
            11  O6a O    30.6152  -17.9151
            12  O6a O    29.3722  -15.8203
            13  C6a C    26.9409  -15.7974
            14  O6a O    28.1502  -15.0993
            15  O6a O    25.7451  -15.1072
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10    6  11 1
            11    6  12 2
            12    4  13 1
            13   13  14 2
            14   13  15 1

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