| Entry |
|
|---|
| Name |
Neoglucobrassicin;
1-Methoxy-3-indolylmethyl glucosinolate
|
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| Formula |
C17H22N2O10S2
|
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| Exact mass |
478.0716
|
|---|
| Mol weight |
478.50
|
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| Structure |
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| Brite |
Phytochemical compounds [BR:br08003]
Amino acid related compounds
Glucosinolates
Glucosinolates derived from tryptophan
C08424 Neoglucobrassicin
Glycosides [BR:br08021]
S-glycosides
C08424 Neoglucobrassicin
|
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 31
1 C8y C 18.5297 -13.7470
2 C8y C 18.5588 -12.3138
3 C8y C 19.8929 -14.2188
4 C8x C 17.2772 -14.4520
5 N4y N 19.9279 -11.8886
6 C8x C 17.3179 -11.5683
7 C8x C 20.7667 -13.0655
8 C1b C 19.8987 -15.6636
9 C8x C 16.0422 -13.7120
10 O2a O 19.9279 -10.4497
11 C8x C 16.0654 -12.2731
12 C2c C 21.1395 -16.3918
13 C1a C 21.1862 -9.7216
14 S2a S 21.1279 -17.7026
15 N2b N 22.2698 -15.7277
16 C1y C 21.1512 -19.1241
17 O2a O 23.3998 -15.0636
18 O2x O 20.0093 -19.7765
19 C1y C 22.2814 -19.7823
20 S4a S 24.6290 -15.9841
21 C1y C 20.0093 -21.0931
22 C1y C 22.2755 -21.0988
23 O1a O 23.4115 -19.1357
24 O1d O 25.6893 -14.7840
25 O1d O 23.5397 -17.1258
26 O1d O 25.9106 -16.7879
27 C1y C 21.1395 -21.7455
28 C1b C 18.8676 -21.7629
29 O1a O 23.4057 -21.7572
30 O1a O 21.1279 -23.0680
31 O1a O 17.7200 -21.1222
BOND 33
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 2
7 3 8 1
8 4 9 2
9 5 10 1
10 6 11 2
11 8 12 1
12 10 13 1
13 12 14 1
14 12 15 2
15 16 14 1 #Up
16 15 17 1
17 16 18 1
18 16 19 1
19 17 20 1
20 18 21 1
21 19 22 1
22 19 23 1 #Down
23 20 24 2
24 20 25 2
25 20 26 1
26 21 27 1
27 21 28 1 #Up
28 22 29 1 #Up
29 27 30 1 #Down
30 28 31 1
31 5 7 1
32 9 11 1
33 22 27 1
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