Mol:FL3FF9GS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-0.2094 -0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 -0.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 -1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 -0.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 -0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 -1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5949 -0.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5949 -0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 0.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 -2.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2957 0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0101 -0.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7246 0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7246 1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0101 1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2957 1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 0.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 -2.1390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 0.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4036 -0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4679 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2211 0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 -0.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2089 -0.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 -0.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6357 1.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8417 1.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 1.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0741 2.1687 0.0000 C 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 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 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 2 0 0 0 0
17 12 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 18 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
25 29 1 0 0 0 0
32 33 1 0 0 0 0
6 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 29 30 31
M SBL 1 1 34
M SMT 1 ^ COOH
M SBV 1 34 0.7444 -0.6884
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 36
M SMT 2 OCH3
M SBV 2 36 0.0000 -0.7619
S SKP 5
ID FL3FF9GS0005
FORMULA C22H20O11
EXACTMASS 460.100561482
AVERAGEMASS 460.3876
SMILES c(C(=O)3)(c(O)1)c(OC(c(c4)cccc4)=C3)c(OC)c(OC(O2)C(O)C(C(O)C2C(O)=O)O)c1
M END
