Mol:FL5FAIGA0004
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
50 54 0 0 0 0 0 0 0 0999 V2000
-3.9862 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9862 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 -0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8736 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8736 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 0.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 -0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7610 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7610 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 0.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 -1.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4936 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 1.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4936 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 1.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6507 0.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 -1.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 1.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6377 -0.5652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2360 -1.0955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3425 -0.8705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9006 -0.8645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4950 -0.4588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0110 -0.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1938 -0.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 -1.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 -1.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 -0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 -1.6435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 -0.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0366 -0.1650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.6569 -0.6176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2445 -0.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7790 -0.8155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1589 -0.3629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5713 -0.4241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.9381 0.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6923 0.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5621 -0.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2880 -1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2410 -1.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7962 -1.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 -2.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0544 -2.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2102 1.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2312 2.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0734 0.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0734 0.4304 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
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
4 3 1 0 0 0 0
1 18 1 0 0 0 0
19 3 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
25 30 1 0 0 0 0
24 31 1 0 0 0 0
27 8 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
35 36 1 1 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 33 1 0 0 0 0
33 39 1 0 0 0 0
38 40 1 0 0 0 0
37 41 1 0 0 0 0
36 42 1 0 0 0 0
34 32 1 0 0 0 0
32 30 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
16 47 1 0 0 0 0
47 48 1 0 0 0 0
14 49 1 0 0 0 0
49 50 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 49 50
M SBL 2 1 53
M SMT 2 OCH3
M SVB 2 53 0.283 0.2242
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 47 48
M SBL 1 1 51
M SMT 1 OCH3
M SVB 1 51 -0.2102 1.9886
S SKP 8
ID FL5FAIGA0004
KNApSAcK_ID C00006052
NAME Syringetin 3-(,6'''-acetylglucosyl)(1->6)-galactoside
CAS_RN -
FORMULA C31H36O19
EXACTMASS 712.18507897
AVERAGEMASS 712.6061400000001
SMILES C(c34)(C(=C(c(c5)cc(OC)c(O)c5OC)Oc3cc(O)cc(O)4)O[C@@H](O1)[C@@H]([C@H](O)[C@H](O)C1CO[C@H](O2)C(C(O)[C@@H](O)[C@H]2COC(C)=O)O)O)=O
M END
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