Mol:FL3FAAGS0031
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
52 57 0 0 0 0 0 0 0 0999 V2000
-0.7678 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7678 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0668 -2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6341 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6341 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0668 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 -2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 -0.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 -2.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 -1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4685 -0.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0668 -3.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8799 0.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0777 -1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1421 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 -1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 -0.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8510 -0.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 -0.9249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9241 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3571 -1.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2130 -2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 -3.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 -3.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 -3.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2427 -2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 -2.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3035 -3.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3042 -3.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0217 -2.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7315 -4.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 1.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0995 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8483 2.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0995 3.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 3.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5589 2.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3441 4.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0187 3.7790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4318 1.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9625 3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0019 2.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6171 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 0.8143 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
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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
15 20 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
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
34 29 1 0 0 0 0
32 36 1 0 0 0 0
31 37 1 0 0 0 0
30 38 1 0 0 0 0
33 39 1 0 0 0 0
24 18 1 0 0 0 0
41 40 1 1 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 1 0 0 0
45 40 1 1 0 0 0
44 46 1 0 0 0 0
43 47 1 0 0 0 0
42 48 1 0 0 0 0
20 41 1 0 0 0 0
49 50 1 0 0 0 0
45 49 1 0 0 0 0
51 52 1 0 0 0 0
26 51 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 49 50
M SBL 1 1 55
M SMT 1 ^ CH2OH
M SBV 1 55 0.5965 -0.5513
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 51 52
M SBL 2 1 57
M SMT 2 ^ CH2OH
M SBV 2 57 0.7661 -0.5776
S SKP 5
ID FL3FAAGS0031
FORMULA C33H40O19
EXACTMASS 740.216379098
AVERAGEMASS 740.6593
SMILES C(C(C(O)1)OC(Oc(c2)ccc(C(O6)=CC(c(c63)c(O)cc(OC(O4)C(OC(O5)C(C(C(O)C5C)O)O)C(O)C(C4CO)O)c3)=O)c2)C(O)C1O)O
M END
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