KEGG   COMPOUND: C08404
Entry
C08404                      Compound                               

Name
Glucocapparin;
Methyl glucosinolate
Formula
C8H15NO9S2
Exact mass
333.0188
Mol weight
333.336
Structure
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from alanine
    C08404  Methyl glucosinolate
Other DBs
CAS: 497-77-8
PubChem: 10600
ChEBI: 5399 79328
KNApSAcK: C00001465
NIKKAJI: J984.684K
KCF data

ATOM        20
            1   C1y C    20.2406  -16.6312
            2   O2x O    19.0726  -17.3030
            3   C1y C    21.4030  -17.3087
            4   S2a S    20.2232  -15.1770
            5   C1y C    19.0726  -18.6520
            6   C1y C    21.3971  -18.6579
            7   O1a O    22.5593  -16.6429
            8   C2c C    20.2348  -13.8397
            9   C1y C    20.2348  -19.3237
            10  C1b C    17.9104  -19.3412
            11  O1a O    22.5535  -19.3354
            12  N2b N    21.3913  -13.1563
            13  C1a C    19.0667  -13.1622
            14  O1a O    20.2232  -20.6670
            15  O1a O    16.7306  -18.6813
            16  O2a O    22.5476  -12.4788
            17  S4a S    23.8090  -13.4191
            18  O1d O    24.9013  -12.1926
            19  O1d O    22.6878  -14.5871
            20  O1d O    25.1174  -14.2426
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 2
            19   17  20 1
            20    6   9 1

» Japanese version

DBGET integrated database retrieval system