KEGG   COMPOUND: C17215
Entry
C17215                      Compound                               
Name
3-(3'-Methylthio)propylmalic acid;
3-(3'-Methylthio)propylmalate
Formula
C8H14O5S
Exact mass
222.0562
Mol weight
222.2588
Structure
Reaction
R08624 R08625
Pathway
map00966  Glucosinolate biosynthesis
map01210  2-Oxocarboxylic acid metabolism
Enzyme
1.1.1.-         4.2.1.170
Other DBs
PubChem: 96023623
ChEBI: 80964
NIKKAJI: J2.805.985J
LinkDB
KCF data

ATOM        14
            1   C1b C    22.7052  -17.8731
            2   C1b C    23.9190  -17.1722
            3   C1b C    25.1330  -17.8731
            4   C1c C    26.3467  -17.1722
            5   C1c C    27.5606  -17.8731
            6   C6a C    28.7745  -17.1722
            7   S2a S    21.4913  -17.1722
            8   C1a C    20.2944  -17.8634
            9   O1a O    27.5606  -19.2745
            10  O6a O    29.9739  -17.8645
            11  O6a O    28.7745  -15.7500
            12  C6a C    26.3467  -15.7722
            13  O6a O    27.5483  -15.0782
            14  O6a O    25.1045  -15.0553
BOND        13
            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     5   9 1
            9     6  10 1
            10    6  11 2
            11    4  12 1
            12   12  13 2
            13   12  14 1

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