KEGG   COMPOUND: C17231Help
Entry
C17231                      Compound                               

Name
3-(7'-Methylthio)heptylmalic acid;
3-(7'-Methylthio)heptylmalate
Formula
C12H22O5S
Exact mass
278.1188
Mol weight
278.3651
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00966  Glucosinolate biosynthesis
map01210  2-Oxocarboxylic acid metabolism
Enzyme
1.1.1.-         4.2.1.170
Other DBs
PubChem: 96023639
ChEBI: 80976
NIKKAJI: J2.806.164A
LinkDB All DBs
KCF data Show

ATOM        18
            1   C1b C    25.1087  -17.8861
            2   C1b C    26.3275  -17.1823
            3   C1b C    27.5466  -17.8861
            4   C1c C    28.7654  -17.1823
            5   C1c C    29.9843  -17.8861
            6   C6a C    31.2032  -17.1823
            7   C1b C    23.8898  -17.1823
            8   O1a O    29.9843  -19.2934
            9   C1b C    22.6879  -17.8764
            10  C1b C    21.4927  -17.1863
            11  C1b C    20.2959  -17.8773
            12  S2a S    19.0999  -17.1869
            13  C1a C    17.9037  -17.8776
            14  O6a O    32.4139  -17.8812
            15  O6a O    31.2028  -15.7501
            16  C6a C    28.7653  -15.7500
            17  O6a O    27.5563  -15.0522
            18  O6a O    29.9812  -15.0478
BOND        17
            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   12  13 1
            13    6  14 1
            14    6  15 2
            15    4  16 1
            16   16  17 1
            17   16  18 2

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