KEGG   COMPOUND: C21650
Entry
C21650                      Compound                               

Name
7-Methylthioheptyl-desulfoglucosinolate
Formula
C15H29NO6S2
Exact mass
383.1436
Mol weight
383.5239
Structure
Reaction
Pathway
map00966  Glucosinolate biosynthesis
Enzyme
Brite
Glycosides [BR:br08021]
 S-glycosides
  C21650  7-Methylthioheptyl-desulfoglucosinolate
Other DBs
PubChem: 350078227
ChEBI: 136946
LinkDB
KCF data

ATOM        24
            1   C1y C    18.5829  -14.0947
            2   O2x O    17.4612  -14.7958
            3   C1y C    19.7747  -14.7958
            4   S2a S    18.5829  -12.6926
            5   C1y C    17.4612  -16.1278
            6   C1y C    19.7747  -16.1278
            7   O1a O    20.8964  -14.1648
            8   C2c C    18.5829  -11.3606
            9   C1y C    18.5829  -16.7588
            10  C1b C    16.2694  -16.8289
            11  O1a O    20.8964  -16.8289
            12  N2b N    19.7747  -10.6596
            13  C1b C    17.3210  -10.6596
            14  O1a O    18.5829  -18.0908
            15  O1a O    15.1477  -16.1278
            16  C1b C    16.0591  -11.3606
            17  C1b C    14.7972  -10.6596
            18  C1b C    13.5353  -11.3606
            19  C1b C    12.2734  -10.5895
            20  C1b C    11.0816  -11.2905
            21  C1b C     9.8898  -10.5895
            22  S2a S     8.6980  -11.2905
            23  C1a C     7.4361  -10.5895
            24  O1b O    20.9871  -11.3596
BOND        24
            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   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    6   9 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   12  24 1

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