Mol:FL5FAAGL0048
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
52 57 0 0 0 0 0 0 0 0999 V2000
-4.2065 1.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2065 0.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 0.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 1.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4026 0.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4026 1.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 1.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 -0.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 1.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0294 1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 1.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 2.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0294 2.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 2.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 -0.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5084 2.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8302 1.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6928 -0.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7758 -1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2734 -1.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6556 -3.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1532 -2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2656 -0.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 -2.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6378 -3.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2687 0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9068 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3812 0.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9068 0.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 0.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2082 3.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7658 2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5684 2.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3430 2.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7801 3.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0779 3.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9187 2.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 2.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8302 3.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 -4.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6395 -4.7393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 3.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 4.7393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 -1.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8177 -1.5657 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
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
3 18 1 0 0 0 0
19 15 1 0 0 0 0
20 1 1 0 0 0 0
21 8 1 0 0 0 0
4 3 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 21 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 31 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
31 28 1 0 0 0 0
38 39 1 1 0 0 0
39 40 1 1 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 38 1 0 0 0 0
39 44 1 0 0 0 0
40 45 1 0 0 0 0
19 38 1 0 0 0 0
41 46 1 0 0 0 0
47 48 1 0 0 0 0
25 47 1 0 0 0 0
49 50 1 0 0 0 0
42 49 1 0 0 0 0
51 52 1 0 0 0 0
33 51 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 47 48
M SBL 1 1 53
M SMT 1 CH2OH
M SBV 1 53 -0.3837 1.1446
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 49 50
M SBL 2 1 55
M SMT 2 CH2OH
M SBV 2 55 -0.7901 0.0029
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 51 52
M SBL 3 1 57
M SMT 3 CH2OH
M SBV 3 57 0.0000 0.6603
S SKP 5
ID FL5FAAGL0048
FORMULA C32H38O20
EXACTMASS 742.1956436559999
AVERAGEMASS 742.63212
SMILES O(C(C4=O)=C(c(c5)ccc(OC(O6)C(C(C(O)C6CO)O)O)c5)Oc(c34)cc(cc3O)O)C(C(OC(O2)C(O)C(O)(CO)C2)1)OC(C(O)C(O)1)CO
M END
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