Entry |
|
Name |
Sinigrin;
2-Propenyl glucosinolate;
Allylglucosinolate
|
Formula |
C10H17NO9S2
|
Exact mass |
359.0345
|
Mol weight |
359.3733
|
Structure |
|
Brite |
Phytochemical compounds [BR:br08003]
Amino acid related compounds
Glucosinolates
Glucosinolates derived from methionine
C08427 2-Propenyl glucosinolate
Glycosides [BR:br08021]
S-glycosides
C08427 Sinigrin
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 22
1 C1y C 18.1019 -16.3960
2 O2x O 16.9380 -17.0594
3 C1y C 19.2482 -17.0651
4 S2a S 18.0786 -14.9469
5 C1y C 16.9380 -18.3919
6 C1y C 19.2423 -18.3978
7 O1a O 20.3946 -16.4076
8 C2c C 18.0259 -13.6260
9 C1y C 18.0959 -19.0612
10 C1b C 15.7859 -19.0786
11 O1a O 20.3888 -19.0728
12 N2b N 19.1666 -12.9451
13 C1b C 16.7518 -12.8985
14 O1a O 18.0786 -20.3936
15 O1a O 14.6279 -18.4211
16 O2a O 20.3129 -12.2701
17 C2b C 15.4890 -13.6144
18 S4a S 21.5641 -13.2127
19 C2a C 14.2204 -12.8752
20 O1d O 22.6465 -11.9908
21 O1d O 20.5227 -14.3650
22 O1d O 22.8618 -14.0275
BOND 22
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 2
19 18 20 2
20 18 21 2
21 18 22 1
22 6 9 1
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