Mol:FL7AADGL0018
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
50 54 0 0 0 0 0 0 0 0999 V2000
-3.1548 0.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1548 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4402 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 0.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4402 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0109 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2962 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2962 0.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0109 0.6649 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.4182 0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8748 0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8748 1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 1.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8692 0.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 1.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4402 -1.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5271 -1.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9041 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4272 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0781 -2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5594 -1.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1603 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4518 -1.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1027 -2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1808 -2.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 -0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1782 -1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9468 -1.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6462 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1431 -0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3744 -1.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9980 -0.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8960 -0.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7662 -1.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 -1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9580 -2.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4566 -2.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 -3.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0164 -2.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 -1.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4543 -0.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1408 2.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 3.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6097 -2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4543 -3.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0410 -3.7764 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 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 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 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 19 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
35 37 1 0 0 0 0
34 38 1 0 0 0 0
33 39 1 0 0 0 0
20 31 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
44 45 1 0 0 0 0
26 44 1 0 0 0 0
46 47 1 0 0 0 0
15 46 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
43 48 1 0 0 0 0
M CHG 1 10 1
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 44 45
M SBL 1 1 49
M SMT 1 ^ CH2OH
M SBV 1 49 0.5474 -0.5380
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 46 47
M SBL 2 1 51
M SMT 2 OCH3
M SBV 2 51 0.0057 -0.6975
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 3 48 49 50
M SBL 3 1 54
M SMT 3 COOH
M SBV 3 54 -0.5933 0.4738
S SKP 5
ID FL7AADGL0018
FORMULA C31H35O19
EXACTMASS 711.1772539379999
AVERAGEMASS 711.5982
SMILES c(c12)(OC(O5)C(C(O)C(O)C5CO)O)cc(O)cc([o+1]c(c(c4)ccc(O)c4OC)c(OC(O3)C(O)C(C(O)C3COC(CC(O)=O)=O)O)c2)1
M END
