Mol:FL7AAIGL0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
46 50 0 0 0 0 0 0 0 0999 V2000
-3.4698 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 -0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7554 -0.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 -0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7554 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3265 -0.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6120 -0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6120 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3265 0.9973 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.1022 0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 0.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 1.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 2.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 1.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 0.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2049 2.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7554 -1.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 -0.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 -1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1142 -1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0543 -2.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1701 -3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 -3.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3127 -2.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6110 -1.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9977 -3.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 -4.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7370 -2.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2529 -3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 -3.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7127 -3.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 -2.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5419 -3.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 -3.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7116 -3.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1840 -3.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2779 -3.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5619 -3.9454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 0.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4821 0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8987 -2.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6580 -1.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 2.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3926 4.0656 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
21 22 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 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 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
31 36 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
30 28 1 0 0 0 0
39 40 1 0 0 0 0
24 39 1 0 0 0 0
41 42 1 0 0 0 0
13 41 1 0 0 0 0
43 44 1 0 0 0 0
34 43 1 0 0 0 0
45 46 1 0 0 0 0
15 45 1 0 0 0 0
M CHG 1 10 1
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 44
M SMT 1 ^ CH2OH
M SBV 1 44 0.1078 0.8726
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 46
M SMT 2 OCH3
M SBV 2 46 -0.6392 0.3960
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 -0.7068 -0.0527
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 45 46
M SBL 4 1 50
M SMT 4 OCH3
M SBV 4 50 0.0045 -0.6548
S SKP 5
ID FL7AAIGL0003
FORMULA C29H35O17
EXACTMASS 655.187424694
AVERAGEMASS 655.578
SMILES C(C4OC(C5O)OC(C(C(O)5)O)CO)(O)C(OC(C4O)Oc(c2)c(c(c3)cc(OC)c(c(OC)3)O)[o+1]c(c21)cc(O)cc1O)CO
M END
