Mol:LBF21406CV14
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
26 26 0 0 0 0 0 0 0 0999 V2000
7.8959 0.2044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5869 -0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3959 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2050 -0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8959 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6359 -1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4280 -2.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4769 -2.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2690 -3.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3179 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1100 -4.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1590 -4.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8959 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7620 1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7620 2.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6280 3.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6280 4.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4940 4.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4940 5.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3600 6.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -6.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3959 -2.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9449 0.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1560 -1.0557 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -5.8953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4158 -4.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
1 5 1 0 0 0 0
2 6 2 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
1 13 1 1 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
3 22 2 0 0 0 0
1 23 1 6 0 0 0
4 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 2 0 0 0 0
25 21 1 0 0 0 0
S SKP 5
ID LBF21406CV14
FORMULA C21H29IO4
EXACTMASS 472.111052416
AVERAGEMASS 472.35732999999993
SMILES C(C(=CC=CCCCC(OC)=O)1)(C(=C[C@@](O)1CC=CCCCCC)I)=O
M END
