Mol:FL3FAADS0009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
49 54 0 0 0 0 0 0 0 0999 V2000
-0.5977 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5977 -0.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8195 -0.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8195 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 0.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5282 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2368 -0.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2368 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5282 0.8411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5282 -1.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 -1.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8494 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5961 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5961 1.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8494 2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 1.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3424 2.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4995 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8428 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1860 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2927 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 -0.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6326 -0.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3434 0.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4772 -0.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4594 1.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5984 -1.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8372 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1804 -2.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 -1.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 -1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2609 -1.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 -1.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3424 -1.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9987 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 -2.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7247 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0680 1.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1746 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 1.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 1.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9643 1.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4253 0.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 0.6064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0370 1.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1268 1.1852 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
3 12 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 0 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
2 23 1 0 0 0 0
1 28 1 0 0 0 0
22 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 29 1 0 0 0 0
39 40 1 1 0 0 0
40 41 1 1 0 0 0
42 41 1 1 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 39 1 0 0 0 0
39 45 1 0 0 0 0
40 46 1 0 0 0 0
41 47 1 0 0 0 0
42 28 1 0 0 0 0
48 49 1 0 0 0 0
44 48 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 48 49
M SBL 1 1 54
M SMT 1 ^CH2OH
M SBV 1 54 0.5224 -0.5224
S SKP 5
ID FL3FAADS0009
FORMULA C31H36O18
EXACTMASS 696.190164348
AVERAGEMASS 696.60674
SMILES OC(C(O)6)C(OC(CO)C6O)Oc(c3)c(C(C4OC(O5)C(O)C(C(O)C5)O)OCC(O)C(O)4)c(O)c(c13)C(C=C(c(c2)ccc(c2)O)O1)=O
M END
