Mol:LBF20406LT13
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
34 33 0 0 0 0 0 0 0 0999 V2000
11.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9282 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6602 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6602 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1244 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1244 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9904 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9904 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
8 29 1 6 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
7 21 1 6 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
23 28 1 1 0 0 0
1 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 2 0 0 0 0
24 32 2 0 0 0 0
27 33 1 0 0 0 0
27 34 2 0 0 0 0
S SKP 5
ID LBF20406LT13
FORMULA C25H40N2O6S
EXACTMASS 496.260707712
AVERAGEMASS 496.66098
SMILES C(=CC=CC=C[C@@H](SC[C@@H](C(=O)NCC(O)=O)N)[C@H](CCCC(O)=O)O)CC=CCCCCC
M END
