KEGG   COMPOUND: C17218
Entry
C17218                      Compound                               
Name
2-(4'-Methylthio)butylmalic acid;
2-(4'-Methylthio)butylmalate
Formula
C9H16O5S
Exact mass
236.0718
Mol weight
236.2853
Structure
Reaction
R08627 R08628
Pathway
map00966  Glucosinolate biosynthesis
map01210  2-Oxocarboxylic acid metabolism
Enzyme
2.3.3.17        4.2.1.170
Other DBs
PubChem: 96023626
ChEBI: 80966
KNApSAcK: C00007644
NIKKAJI: J2.805.987F
LinkDB
KCF data

ATOM        15
            1   C1b C    23.2947  -18.5992
            2   C1b C    24.5100  -17.8974
            3   C1b C    25.7256  -18.5992
            4   C1d C    26.9410  -17.8974
            5   C1b C    28.1564  -18.5992
            6   C6a C    29.3719  -17.8974
            7   C1b C    22.0792  -17.8974
            8   S2a S    20.8807  -18.5896
            9   C1a C    19.6889  -17.9015
            10  O6a O    30.6152  -18.6151
            11  O6a O    29.3723  -16.5203
            12  C6a C    26.9411  -16.5200
            13  O6a O    28.1603  -15.8163
            14  O6a O    25.7354  -15.8237
            15  O1a O    25.7286  -17.1974
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     7   8 1
            8     8   9 1
            9     6  10 1
            10    6  11 2
            11    4  12 1
            12   12  13 2
            13   12  14 1
            14    4  15 1

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