Mol:FL5FFAGS0018
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-1.0211 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0211 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8370 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8370 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -1.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1931 1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1931 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 -1.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9725 2.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5605 -0.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8746 1.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8825 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 0.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5335 0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 1.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6155 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9725 0.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6817 0.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5729 0.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 -1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7902 -1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 -0.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 -0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5388 -1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6041 -1.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3758 -2.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8544 -3.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3319 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1737 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5360 2.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 1.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 3.0736 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
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
19 15 1 0 0 0 0
20 8 1 0 0 0 0
4 3 1 0 0 0 0
1 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 21 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
36 31 1 1 0 0 0
36 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
33 40 1 0 0 0 0
35 20 1 0 0 0 0
41 42 1 0 0 0 0
27 41 1 0 0 0 0
43 44 1 0 0 0 0
6 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 46
M SMT 1 ^ CH2OH
M SBV 1 46 0.5582 -0.5714
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 48
M SMT 2 OCH3
M SBV 2 48 0.0000 -0.8178
S SKP 5
ID FL5FFAGS0018
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES C(O5)(C(O)C(O)C(C(C)5)O)OC(=C(c(c4)ccc(c4)O)1)C(=O)c(c3O)c(c(c(c3)OC(C(O)2)OC(CO)C(C2O)O)OC)O1
M END
