Mol:LBF20406SF02
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 42 0 0 0 0 0 0 0 0999 V2000
11.5263 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9904 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8564 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7224 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5885 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4545 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3205 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1865 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0526 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9186 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7942 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
8.0622 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6602 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 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
12 13 1 0 0 0 0
1 14 2 0 0 0 0
15 14 1 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
15 21 1 1 0 0 0
21 22 1 0 0 0 0
23 22 1 4 0 0 0
23 24 1 0 0 0 0
23 25 1 4 0 0 0
16 35 1 6 0 0 0
20 36 1 0 0 0 0
20 37 2 0 0 0 0
24 26 1 0 0 0 0
24 38 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 39 1 0 0 0 0
28 40 2 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
29 41 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 4 0 0 0
32 34 1 0 0 0 0
34 42 1 0 0 0 0
34 43 2 0 0 0 0
S SKP 5
ID LBF20406SF02
FORMULA C30H47N3O9S
EXACTMASS 625.303300807
AVERAGEMASS 625.7750000000001
SMILES C(O)(=O)C(CCC(=O)NC(C(=O)NCC(O)=O)CS[C@H](C=CC=CC=CCC=CCCCCC)[C@@H](O)CCCC(O)=O)N
M END
