Mol:FL5FDJGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-4.0531 -0.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0531 -1.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6240 -1.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6240 -0.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9096 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 -1.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 -0.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9096 0.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9096 -2.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4809 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2472 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2472 1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4809 1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -2.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8378 0.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7265 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0830 -0.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8306 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2170 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4739 0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1753 0.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8381 0.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 0.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7033 -0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2472 2.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 1.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0829 -1.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 -2.3116 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
3 18 1 0 0 0 0
1 19 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
14 29 1 0 0 0 0
21 29 1 0 0 0 0
16 30 1 0 0 0 0
31 32 1 0 0 0 0
15 31 1 0 0 0 0
33 34 1 0 0 0 0
8 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 35
M SMT 1 OCH3
M SBV 1 35 -0.7500 -0.4039
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 37
M SMT 2 OCH3
M SBV 2 37 -1.1122 0.6422
S SKP 5
ID FL5FDJGS0001
FORMULA C22H22O12
EXACTMASS 478.111126168
AVERAGEMASS 478.40288000000004
SMILES c(c2C(=C(OC)4)Oc(c3)c(C4=O)c(cc3O)O)c(O)c(OC)c(c2)OC(C(O)1)OCC(C(O)1)O
M END
