Mol:LBF21307HP01
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
29 29 0 0 1 0 0 0 0 0999 V2000
-2.5117 0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3659 0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4996 0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3950 1.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 1.9377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 1.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6211 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 1.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8172 2.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1206 -3.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6084 -1.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9238 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3566 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2429 1.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 2.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 1.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2501 2.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 3.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4915 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4286 1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6462 0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9317 1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 4 0 0 0
3 2 1 4 0 0 0
3 4 1 0 0 0 0
4 5 1 4 0 0 0
6 5 1 4 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
4 8 1 0 0 0 0
6 27 1 0 0 0 0
1 11 1 0 0 0 0
11 12 1 0 0 0 0
1 13 1 0 0 0 0
10 16 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
3 17 1 0 0 0 0
17 18 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
19 25 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
2 26 2 0 0 0 0
9 27 2 0 0 0 0
23 28 1 0 0 0 0
28 29 2 0 0 0 0
29 9 1 0 0 0 0
S SKP 5
ID LBF21307HP01
FORMULA C21H34O8
EXACTMASS 414.225368064
AVERAGEMASS 414.48986
SMILES C(CCC(OO)C=CC(OO)C(O1)CC(C=CC=CCCCC(OC)=O)O1)CC
M END
