KEGG   COMPOUND: C17252Help
Entry
C17252                      Compound                               

Name
7-Methylthioheptyl glucosinolate
Formula
C15H29NO9S3
Exact mass
463.1004
Mol weight
463.5871
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00966  Glucosinolate biosynthesis
map01110  Biosynthesis of secondary metabolites
map01210  2-Oxocarboxylic acid metabolism
Enzyme
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from methionine
    C17252  7-Methylthioheptyl glucosinolate
BRITE hierarchy
Other DBs
PubChem: 96023659
ChEBI: 80988
NIKKAJI: J2.806.231A
LinkDB All DBs
KCF data Show

ATOM        28
            1   C1y C    24.1010  -16.6248
            2   O2x O    22.9505  -17.2908
            3   C1y C    25.2516  -17.2965
            4   S2a S    24.0834  -15.1822
            5   C1y C    22.9505  -18.6107
            6   C1y C    25.2457  -18.6165
            7   O1a O    26.3965  -16.6365
            8   C2c C    24.0950  -13.8565
            9   C1y C    24.0950  -19.2823
            10  C1b C    21.7939  -19.3000
            11  O1a O    26.3906  -19.2941
            12  N2b N    25.2400  -13.1789
            13  C1b C    22.8336  -13.1322
            14  O1a O    24.0834  -20.6139
            15  O1a O    20.6375  -18.6516
            16  O2a O    26.3848  -12.5072
            17  C1b C    21.5721  -13.8506
            18  S4a S    27.6346  -13.4475
            19  C1b C    20.2987  -13.1263
            20  O1d O    28.7093  -12.2268
            21  O1d O    26.5308  -14.5982
            22  O1d O    28.9312  -14.2593
            23  C1b C    19.0371  -13.8448
            24  C1b C    17.7756  -13.1028
            25  C1b C    16.5760  -13.7830
            26  C1b C    15.3942  -13.0885
            27  S2a S    14.1838  -13.7751
            28  C1a C    12.9620  -13.0567
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24    6   9 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1

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