KEGG   COMPOUND: C08411Help
Entry
C08411                      Compound                               

Name
Glucoiberin;
3-Methylsulfinylpropyl glucosinolate
Formula
C11H21NO10S3
Exact mass
423.0328
Mol weight
423.4801
Structure
Mol fileKCF fileDB searchJmolKegDraw
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from methionine
    C08411  3-Methylsulfinylpropyl glucosinolate
BRITE hierarchy
Other DBs
CAS: 
554-88-1
PubChem: 
ChEBI: 
NIKKAJI: 
KCF data Show

ATOM        25
            1   C1y C    19.4373  -16.4056
            2   O2x O    18.2910  -17.0667
            3   S2a S    19.4199  -14.9726
            4   C1y C    20.5839  -17.0724
            5   C1y C    18.2910  -18.3945
            6   C2c C    19.3616  -13.6507
            7   C1y C    20.5779  -18.4003
            8   O1a O    21.7245  -16.4173
            9   C1y C    19.4316  -19.0614
            10  C1b C    17.1387  -19.0788
            11  N2b N    20.5022  -12.9781
            12  C1b C    18.1039  -12.9313
            13  O1a O    21.7187  -19.0731
            14  O1a O    19.4199  -20.3833
            15  O1a O    15.9862  -18.4237
            16  O2a O    21.6428  -12.3053
            17  C1b C    16.8463  -13.6449
            18  S4a S    22.8828  -13.2354
            19  C1b C    15.5886  -12.9253
            20  O1d O    23.9650  -12.0246
            21  O1d O    21.7832  -14.3877
            22  O1d O    24.1814  -14.0542
            23  S4a S    14.3195  -13.6390
            24  C1a C    13.0618  -12.8961
            25  O1d O    14.3369  -15.0954
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 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   23  25 2
            25    7   9 1

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