| Entry |
|
|---|
| Name |
8-Methylthiooctyl glucosinolate
|
|---|
| Formula |
C16H31NO9S3
|
|---|
| Exact mass |
477.1161
|
|---|
| Mol weight |
477.62
|
|---|
| Structure |
|
|---|
| Reaction |
|
|---|
| Pathway |
| map01110 | Biosynthesis of secondary metabolites |
| map01210 | 2-Oxocarboxylic acid metabolism |
|
|---|
| Enzyme |
|
|---|
| Brite |
Glycosides [BR:br08021]
S-glycosides
C17254 8-Methylthiooctyl glucosinolate
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
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| KCF data |
ATOM 29
1 C1y C 24.7381 -16.5597
2 O2x O 23.5872 -17.2259
3 C1y C 25.8890 -17.2316
4 S2a S 24.7205 -15.1167
5 C1y C 23.5872 -18.5461
6 C1y C 25.8830 -18.5519
7 O1a O 27.0341 -16.5715
8 C2c C 24.7321 -13.7907
9 C1y C 24.7321 -19.2180
10 C1b C 22.4303 -19.2356
11 O1a O 27.0282 -19.2297
12 N2b N 25.8773 -13.1129
13 C1b C 23.4703 -13.0662
14 O1a O 24.7205 -20.5499
15 O1a O 21.2737 -18.5871
16 O2a O 27.0224 -12.4411
17 C1b C 22.2084 -13.7848
18 S4a S 28.2726 -13.3817
19 C1b C 20.9348 -13.0603
20 O1d O 29.3476 -12.1606
21 O1d O 27.1684 -14.5326
22 O1d O 29.5695 -14.1936
23 C1b C 19.6728 -13.7790
24 C1b C 18.4109 -13.0369
25 C1b C 17.2110 -13.7172
26 C1b C 16.0289 -13.0226
27 C1b C 14.8182 -13.7093
28 S2a S 13.5962 -12.9907
29 C1a C 12.3870 -13.6758
BOND 29
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
28 27 28 1
29 28 29 1
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