KEGG   COMPOUND: C08406
Entry
C08406                      Compound                               

Name
Glucocleomin;
2-Hydroxy-2-methylbutyl glucosinolate
Formula
C12H23NO10S2
Exact mass
405.0763
Mol weight
405.4417
Structure
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from isoleucine
    C08406  2-Hydroxy-2-methylbutyl glucosinolate
Other DBs
CAS: 36286-64-3
PubChem: 10602
ChEBI: 5401 79362
KNApSAcK: C00001467
NIKKAJI: J1.240.473E
KCF data

ATOM        25
            1   C1y C    26.8334  -17.9494
            2   S2a S    26.8158  -16.5139
            3   O2x O    25.6838  -18.6089
            4   C1y C    27.9713  -18.6147
            5   C2c C    26.8274  -15.2010
            6   C1y C    25.6838  -19.9278
            7   C1y C    27.9655  -19.9394
            8   O1a O    29.1151  -17.9611
            9   C1b C    25.5670  -14.4714
            10  N2b N    27.9596  -14.5298
            11  C1y C    26.8274  -20.5930
            12  C1b C    24.5399  -20.6104
            13  O1a O    29.1092  -20.6047
            14  C1d C    24.3066  -15.1950
            15  O2a O    29.1034  -13.8588
            16  O1a O    26.8158  -21.9176
            17  O1a O    23.3846  -19.9628
            18  C1b C    23.0402  -14.4656
            19  C1a C    25.0419  -16.4731
            20  O1a O    23.2445  -16.2397
            21  S4a S    30.3405  -14.7865
            22  C1a C    21.7855  -15.2010
            23  O1d O    31.4142  -13.5787
            24  O1d O    29.2434  -15.9363
            25  O1d O    31.6301  -15.5978
BOND        25
            1     1   2 1 #Up
            2     1   3 1
            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 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   14  20 1 #Up
            20   15  21 1
            21   18  22 1
            22   21  23 2
            23   21  24 2
            24   21  25 1
            25    7  11 1

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