Entry |
|
Name |
Glucobarbarin;
2(R)-Hydroxy-2-phenylethyl glucosinolate
|
Formula |
C15H21NO10S2
|
Exact mass |
439.0607
|
Mol weight |
439.4579
|
Structure |
|
Brite |
Phytochemical compounds [BR:br08003]
Amino acid related compounds
Glucosinolates
Glucosinolates derived from phenylalanine
C17274 2(R)-Hydroxy-2-phenylethyl glucosinolate
Glycosides [BR:br08021]
S-glycosides
C17274 Glucobarbarin
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Other DBs |
|
LinkDB |
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KCF data |
ATOM 28
1 C1y C 19.3697 -16.9693
2 O2x O 18.2152 -17.6376
3 C1y C 20.5240 -17.6433
4 S2a S 19.3521 -15.5219
5 C1y C 18.2152 -18.9619
6 C1y C 20.5181 -18.9678
7 O1a O 21.6729 -16.9811
8 C2c C 19.2937 -14.1916
9 C1y C 19.3637 -19.6358
10 C1b C 17.0548 -19.6535
11 O1a O 21.6669 -19.6476
12 N2b N 20.4424 -13.5119
13 C1b C 18.0280 -13.4649
14 O1a O 19.3521 -20.9719
15 O1a O 15.8946 -19.0029
16 O2a O 21.5911 -12.8379
17 C1c C 16.7622 -14.1857
18 S4a S 22.8452 -13.7814
19 O1d O 23.9235 -12.5566
20 O1d O 21.7375 -14.9358
21 O1d O 24.1461 -14.5959
22 C8y C 15.5484 -13.4753
23 O1a O 16.7622 -15.5906
24 C8x C 15.5484 -12.0704
25 C8x C 14.3318 -11.3680
26 C8x C 13.1151 -12.0704
27 C8x C 13.1151 -13.4753
28 C8x C 14.3318 -14.1778
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 18 19 2
19 18 20 2
20 18 21 1
21 6 9 1
22 17 22 1
23 17 23 1
24 22 24 2
25 24 25 1
26 25 26 2
27 26 27 1
28 27 28 2
29 22 28 1
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