KEGG   COMPOUND: C17248
Entry
C17248                      Compound                               

Name
4-Methylthiobutyl-desulfoglucosinolate
Formula
C12H23NO6S2
Exact mass
341.0967
Mol weight
341.4441
Structure
Reaction
Pathway
map00966  Glucosinolate biosynthesis
map01210  2-Oxocarboxylic acid metabolism
Enzyme
2.8.2.-
Brite
Glycosides [BR:br08021]
 S-glycosides
  C17248  4-Methylthiobutyl-desulfoglucosinolate
Other DBs
PubChem: 96023655
ChEBI: 80986
NIKKAJI: J542.092J
LinkDB
KCF data

ATOM        21
            1   C1y C    27.9930  -18.4017
            2   C1y C    29.1940  -19.0891
            3   O2x O    26.8039  -19.0829
            4   S2a S    27.9752  -16.9019
            5   C1y C    29.1881  -20.4753
            6   O1a O    30.3831  -18.4137
            7   C1y C    26.8039  -20.4692
            8   C2c C    27.9870  -15.5214
            9   C1y C    27.9870  -21.1685
            10  O1a O    30.3773  -21.1804
            11  C1b C    25.6027  -21.1863
            12  C1b C    26.6784  -14.7746
            13  N2b N    29.1821  -14.8283
            14  O1a O    27.9752  -22.5369
            15  O1a O    24.3897  -20.4992
            16  O1b O    30.3893  -15.5156
            17  C1b C    25.4425  -15.4964
            18  C1b C    24.2209  -14.7992
            19  C1b C    23.0096  -15.5068
            20  S2a S    21.7791  -14.8044
            21  C1a C    20.5827  -15.5028
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   11  15 1
            15   13  16 1
            16    7   9 1
            17   12  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1

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