Mol:FL5FFAGL0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-2.8597 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 0.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 0.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 1.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6345 0.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6345 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 1.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 -0.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 2.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 1.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2403 0.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 -0.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6895 2.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1503 -0.8754 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.4325 -0.5389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2476 -1.1860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4325 -1.8370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1503 -2.1735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0346 -1.5264 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0172 -0.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -1.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4861 -3.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 0.4267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6270 -0.1572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2640 0.0905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8788 0.0971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4321 0.5439 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.8747 0.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9373 -0.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 -0.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8700 -0.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7837 -1.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8932 -2.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5889 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1891 1.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0016 2.1796 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
8 19 1 0 0 0 0
3 20 1 0 0 0 0
21 15 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 19 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 36 1 0 0 0 0
36 31 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
28 31 1 0 0 0 0
34 39 1 0 0 0 0
25 40 1 0 0 0 0
40 41 1 0 0 0 0
6 42 1 0 0 0 0
42 43 1 0 0 0 0
35 44 1 0 0 0 0
44 45 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 44 45
M SBL 3 1 48
M SMT 3 CH2OH
M SVB 3 48 3.2523 0.2205
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 40 41
M SBL 2 1 44
M SMT 2 CH2OH
M SVB 2 44 -0.7517 -2.05
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 46
M SMT 1 OCH3
M SVB 1 46 -2.0254 2.1678
S SKP 8
ID FL5FFAGL0005
KNApSAcK_ID C00005357
NAME Sexangularetin 3-sophoroside
CAS_RN 114882-17-6
FORMULA C28H32O17
EXACTMASS 640.163949598
AVERAGEMASS 640.54348
SMILES [C@@H](CO)(O1)[C@H](O)C(C(O[C@@H](O5)[C@H](O)[C@@H]([C@@H](C5CO)O)O)[C@H](OC(C(=O)3)=C(Oc(c4OC)c(c(cc(O)4)O)3)c(c2)ccc(c2)O)1)O
M END
