KEGG   COMPOUND: C17227
Entry
C17227                      Compound                               

Name
3-(6'-Methylthio)hexylmalic acid;
3-(6'-Methylthio)hexylmalate
Formula
C11H20O5S
Exact mass
264.1031
Mol weight
264.3385
Structure
Reaction
Pathway
map00966  Glucosinolate biosynthesis
map01210  2-Oxocarboxylic acid metabolism
Enzyme
1.1.1.-         4.2.1.170
Other DBs
PubChem: 96023635
ChEBI: 80973
NIKKAJI: J2.806.075K
KCF data

ATOM        17
            1   C1b C    24.4599  -17.8694
            2   C1b C    25.6777  -17.1662
            3   C1b C    26.8957  -17.8694
            4   C1c C    28.1136  -17.1662
            5   C1c C    29.3315  -17.8694
            6   C6a C    30.5494  -17.1662
            7   C1b C    23.2420  -17.1662
            8   O1a O    29.3315  -19.2755
            9   C1b C    22.0411  -17.8597
            10  C1b C    20.8469  -17.1702
            11  S2a S    19.6511  -17.8606
            12  C1a C    18.4561  -17.1707
            13  O6a O    31.7328  -17.8495
            14  O6a O    30.5497  -15.7503
            15  C6a C    28.1136  -15.7662
            16  O6a O    29.3529  -15.0507
            17  O6a O    26.9143  -15.0735
BOND        16
            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   10  11 1
            11   11  12 1
            12    6  13 1
            13    6  14 2
            14    4  15 1
            15   15  16 2
            16   15  17 1

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