Mol:FLIAABGS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
41 45 0 0 0 0 0 0 0 0999 V2000
-0.9448 0.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2286 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2036 0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2036 -0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9461 -1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6886 -0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6886 0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9461 0.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2283 -0.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 -1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9461 -1.7837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 -1.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 -1.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1405 -2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8504 -1.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8504 -1.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1405 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6371 0.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0754 -0.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4334 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6364 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2641 0.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9198 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4367 0.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8513 -0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 -0.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5025 0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 1.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7302 2.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7046 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3250 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2046 1.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0908 1.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7046 2.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7302 2.9201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4596 -2.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5747 -2.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7046 1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5747 2.5181 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 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
24 28 1 0 0 0 0
22 1 1 0 0 0 0
29 28 1 0 0 0 0
11 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 31 1 0 0 0 0
32 36 1 0 0 0 0
31 37 1 0 0 0 0
35 29 1 0 0 0 0
38 39 1 0 0 0 0
16 38 1 0 0 0 0
40 41 1 0 0 0 0
32 40 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 38 39
M SBL 1 1 43
M SMT 1 OCH3
M SBV 1 43 -0.6092 0.3517
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 40 41
M SBL 2 1 45
M SMT 2 CH2OH
M SBV 2 45 0.0000 0.4483
S SKP 5
ID FLIAABGS0005
FORMULA C27H30O14
EXACTMASS 578.163555668
AVERAGEMASS 578.5187000000001
SMILES C(C1OCC(O2)C(O)C(C(O)C2Oc(c5)cc(c(c54)C(=O)C(=CO4)c(c3)ccc(OC)c3)O)O)(C(CO)(CO1)O)O
M END
