KEGG   COMPOUND: C08401Help
Entry
C08401                      Compound                               

Name
Glucoberteroin;
5-Methylthiopentyl glucosinolate
Formula
C13H25NO9S3
Exact mass
435.0691
Mol weight
435.5339
Structure
Mol fileKCF fileDB search
Pathway
map00966  Glucosinolate biosynthesis
map01110  Biosynthesis of secondary metabolites
map01210  2-Oxocarboxylic acid metabolism
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from methionine
    C08401  5-Methylthiopentyl glucosinolate
BRITE hierarchy
Other DBs
CAS: 29611-01-6
PubChem: 10597
ChEBI: 5396 79324
KNApSAcK: C00007593
NIKKAJI: J2.736.865D
LinkDB All DBs
KCF data Show

ATOM        26
            1   C1y C    22.9430  -16.6316
            2   O2x O    21.7929  -17.2914
            3   S2a S    22.9255  -15.2013
            4   C1y C    24.0873  -17.2973
            5   C1y C    21.7929  -18.6167
            6   C2c C    22.9372  -13.8819
            7   C1y C    24.0816  -18.6225
            8   O1a O    25.2317  -16.6433
            9   C1y C    22.9372  -19.2823
            10  C1b C    20.6487  -19.2997
            11  N2b N    24.0757  -13.2106
            12  C1b C    21.6820  -13.1579
            13  O1a O    25.2258  -19.2940
            14  O1a O    22.9255  -20.6017
            15  O1a O    19.4986  -18.6459
            16  O2a O    25.2083  -12.5391
            17  C1b C    20.4267  -13.8761
            18  S4a S    26.4577  -13.4674
            19  C1b C    19.1657  -13.1462
            20  O1d O    27.5260  -12.2589
            21  O1d O    25.3543  -14.6175
            22  O1d O    27.7479  -14.2847
            23  C1b C    17.9105  -13.8702
            24  C1b C    16.6495  -13.1405
            25  S2a S    15.3942  -13.8585
            26  C1a C    14.1390  -13.1288
BOND        26
            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 2
            11    6  12 1
            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 2
            20   18  21 2
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    7   9 1

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