Mol:FL3FADCS0013
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-2.0666 -1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 -2.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6378 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6378 -1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 -2.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 -1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 -0.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 -2.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7808 -0.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 2.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9856 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 0.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6468 0.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0517 0.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4435 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6355 3.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9856 2.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1075 0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 -3.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6642 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1698 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1698 0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 0.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6642 0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9223 0.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8538 0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3771 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6907 0.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0284 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5096 1.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1102 0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3943 0.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9956 0.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0734 0.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2820 -1.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3943 -1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9249 1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0073 0.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6616 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 2.2628 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 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
1 12 1 0 0 0 0
13 14 1 1 0 0 0
14 15 1 1 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 13 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
6 16 1 0 0 0 0
3 22 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 23 1 0 0 0 0
9 23 1 0 0 0 0
26 29 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 21 1 0 0 0 0
39 40 1 0 0 0 0
25 39 1 0 0 0 0
41 42 1 0 0 0 0
18 41 1 0 0 0 0
43 44 1 0 0 0 0
35 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 44
M SMT 1 OCH3
M SBV 1 44 -1.1121 0.6421
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 46
M SMT 2 CH2OH
M SBV 2 46 -0.5187 0.1390
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 43 44
M SBL 3 1 48
M SMT 3 ^ CH2OH
M SBV 3 48 0.5514 -0.5514
S SKP 5
ID FL3FADCS0013
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES c(c(O)5)cc(cc5OC)C(=C4)Oc(c1C(=O)4)c(C(O2)C(OC(O3)C(O)C(O)C(O)C3CO)C(C(O)C(CO)2)O)c(cc(O)1)O
M END
