KEGG   COMPOUND: C17250Help
Entry
C17250                      Compound                               

Name
Glucolesquerellin;
6-Methylthiohexyl glucosinolate
Formula
C14H27NO9S3
Exact mass
449.0848
Mol weight
449.5605
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
    C17250  6-Methylthiohexyl glucosinolate
BRITE hierarchy
Other DBs
PubChem: 96023657
ChEBI: 80987
NIKKAJI: J2.736.863H
KCF data Show

ATOM        27
            1   C1y C    23.4833  -16.5634
            2   O2x O    22.3322  -17.2297
            3   C1y C    24.6344  -17.2354
            4   S2a S    23.4657  -15.1201
            5   C1y C    22.3322  -18.5502
            6   C1y C    24.6285  -18.5560
            7   O1a O    25.7798  -16.5751
            8   C2c C    23.4773  -13.7938
            9   C1y C    23.4773  -19.2222
            10  C1b C    21.1751  -19.2398
            11  O1a O    25.7739  -19.2339
            12  N2b N    24.6228  -13.1159
            13  C1b C    22.2153  -13.0692
            14  O1a O    23.4657  -20.5544
            15  O1a O    20.0182  -18.5911
            16  O2a O    25.7681  -12.4439
            17  C1b C    20.9532  -13.7879
            18  S4a S    27.0185  -13.3847
            19  C1b C    19.6793  -13.0633
            20  O1d O    28.0937  -12.1635
            21  O1d O    25.9141  -14.5359
            22  O1d O    28.3156  -14.1969
            23  C1b C    18.4170  -13.7821
            24  C1b C    17.1549  -13.0399
            25  C1b C    15.9548  -13.7204
            26  S2a S    14.7725  -13.0255
            27  C1a C    13.5615  -13.7125
BOND        27
            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   13  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    6   9 1
            25   24  25 1
            26   25  26 1
            27   26  27 1

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