Mol:FL3FCACS0020
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-0.8198 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2635 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2928 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2928 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2635 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4054 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4054 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 -0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 -2.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0387 1.7270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6443 1.2682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3874 0.6075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3805 -0.0299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0828 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 1.0113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.2935 2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 1.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0328 0.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2635 -2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6715 -0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2577 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2577 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6715 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8436 0.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8426 2.4058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8194 1.7916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2624 1.6553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8367 1.3640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9288 1.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 1.9521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.2969 2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3710 1.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3064 1.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7096 2.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4961 3.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4737 1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1881 1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 -1.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4758 -1.5161 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
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
12 13 1 1 0 0 0
13 14 1 1 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 12 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
6 15 1 0 0 0 0
3 21 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 22 1 0 0 0 0
9 22 1 0 0 0 0
25 28 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 20 1 0 0 0 0
34 38 1 0 0 0 0
38 39 1 0 0 0 0
17 40 1 0 0 0 0
40 41 1 0 0 0 0
1 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 40 41
M SBL 3 1 44
M SMT 3 CH2OH
M SVB 3 44 0.4737 1.413
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 38 39
M SBL 2 1 42
M SMT 2 CH2OH
M SVB 2 42 -3.1491 1.004
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 -1.177 -0.4537
S SKP 8
ID FL3FCACS0020
KNApSAcK_ID C00006275
NAME Isoswertisin 2''-O-glucoside
CAS_RN 89701-83-7
FORMULA C28H32O15
EXACTMASS 608.174120354
AVERAGEMASS 608.54468
SMILES [C@@H]([C@H](c(c53)c(cc(c3C(C=C(O5)c(c4)ccc(c4)O)=O)O)OC)1)(O[C@@H]([C@H]2O)OC([C@@H]([C@@H]2O)O)CO)[C@H]([C@H](C(CO)O1)O)O
M END
