Mol:LBF20406SF01
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 42 0 0 0 0 0 0 0 0999 V2000
11.5263 -2.2500 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
5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 -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 0 0 0 0 0 0 0 0 0 0
8.0622 -2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1961 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6602 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5263 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 -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
10.6602 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -6.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0622 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -7.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -3.7500 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
11.5263 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 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
6 7 1 0 0 0 0
7 8 2 0 0 0 0
9 8 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
13 14 1 0 0 0 0
10 35 1 6 0 0 0
15 16 1 0 0 0 0
16 17 2 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
20 21 1 0 0 0 0
21 22 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
25 29 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
3 15 1 0 0 0 0
33 32 1 0 0 0 0
32 34 1 6 0 0 0
9 23 1 1 0 0 0
14 36 1 0 0 0 0
14 37 2 0 0 0 0
28 38 2 0 0 0 0
28 39 1 0 0 0 0
33 40 1 0 0 0 0
33 41 2 0 0 0 0
25 1 1 0 0 0 0
26 1 1 0 0 0 0
29 2 1 0 0 0 0
30 2 1 0 0 0 0
1 42 2 0 0 0 0
2 43 2 0 0 0 0
S SKP 5
ID LBF20406SF01
FORMULA C30H47N3O9S
EXACTMASS 625.303300807
AVERAGEMASS 625.7750000000001
SMILES C(O)(=O)[C@H](CCC(=O)N[C@@H](C(=O)NCC(O)=O)CS[C@H](C=CC=CC=CCC=CCCCCC)[C@H](O)CCCC(O)=O)N
M END
