Mol:FL5FECGS0014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-3.8951 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8951 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 -1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4661 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4661 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 -1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0371 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0371 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 0.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 -2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4054 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1335 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1335 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4054 1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6094 0.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 -2.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4054 2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9382 1.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1298 1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4606 0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 0.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7513 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4207 0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6710 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4960 1.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3619 0.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8137 0.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5407 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4582 -1.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 -1.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 -1.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4582 -2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 -1.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8918 -2.2160 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
16 20 1 0 0 0 0
21 15 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
21 23 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
25 31 1 0 0 0 0
34 35 1 0 0 0 0
2 34 1 0 0 0 0
36 37 1 0 0 0 0
8 36 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 31 32 33
M SBL 1 1 36
M SMT 1 COOH
M SBV 1 36 -0.7893 0.4662
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 38
M SMT 2 ^ OCH3
M SBV 2 38 0.6455 0.3726
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 36 37
M SBL 3 1 40
M SMT 3 OCH3
M SBV 3 40 -0.8167 0.4714
S SKP 5
ID FL5FECGS0014
FORMULA C23H22O14
EXACTMASS 522.100955412
AVERAGEMASS 522.41238
SMILES O(C)C(=C(c(c3)ccc(OC(O4)C(O)C(C(O)C4C(O)=O)O)c3O)2)C(=O)c(c(O2)1)c(c(OC)c(c1)O)O
M END
