KEGG   COMPOUND: C08409Help
Entry
C08409                      Compound                               

Name
Glucoerucin;
4-Methylthiobutyl glucosinolate
Formula
C12H23NO9S3
Exact mass
421.0535
Mol weight
421.5073
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Glucosinolate biosynthesis
Biosynthesis of secondary metabolites
2-Oxocarboxylic acid metabolism
Enzyme
2.8.2.-
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from methionine
    C08409  4-Methylthiobutyl glucosinolate
BRITE hierarchy
Other DBs
CAS: 
21973-56-8
PubChem: 
ChEBI: 
KNApSAcK: 
NIKKAJI: 
KCF data Show

ATOM        25
            1   C1y C    22.3408  -16.6054
            2   O2x O    21.1943  -17.2689
            3   S2a S    22.3233  -15.1679
            4   C1y C    23.4816  -17.2746
            5   C1y C    21.1943  -18.5899
            6   C2c C    22.3292  -13.8467
            7   C1y C    23.4757  -18.5958
            8   O1a O    24.6281  -16.6171
            9   C1y C    22.3349  -19.2593
            10  C1b C    20.0419  -19.2767
            11  C1b C    21.0721  -13.1250
            12  N2b N    23.4700  -13.1716
            13  O1a O    24.6222  -19.2709
            14  O1a O    22.3233  -20.5805
            15  O1a O    18.8838  -18.6248
            16  C1b C    19.8149  -13.8408
            17  O2a O    24.6165  -12.5022
            18  C1b C    18.5521  -13.1134
            19  S4a S    25.8619  -13.4393
            20  C1b C    17.2892  -13.8351
            21  O1d O    26.9328  -12.2229
            22  O1d O    24.7561  -14.5858
            23  O1d O    27.1481  -14.2483
            24  S2a S    16.0321  -13.1077
            25  C1a C    14.7691  -13.8408
BOND        25
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25    7   9 1

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