Mol:FL3FADCS0010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-0.5872 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5872 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5254 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5254 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0817 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6380 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6380 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0817 1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0817 -0.5756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -0.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9040 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4903 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4903 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9040 2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 2.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1406 0.0019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6250 -0.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1094 -0.2662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4081 -0.3487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9031 0.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 -0.1631 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.5723 -0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2673 -0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 1.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 -0.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8831 -1.5243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3675 -2.1018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8519 -1.7925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1506 -1.8750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6456 -1.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 -1.6893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.4334 -1.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0098 -2.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5425 -2.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3564 0.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6662 0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6206 1.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3301 -1.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1270 -1.0774 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
3 12 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 0 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
2 23 1 0 0 0 0
1 28 1 0 0 0 0
22 29 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 29 1 0 0 0 0
15 39 1 0 0 0 0
39 40 1 0 0 0 0
25 41 1 0 0 0 0
41 42 1 0 0 0 0
35 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 43 44
M SBL 3 1 47
M SMT 3 CH2OH
M SVB 3 47 -3.3301 -1.2909
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 45
M SMT 2 CH2OH
M SVB 2 45 -2.6662 0.7576
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 43
M SMT 1 OCH3
M SVB 1 43 3.7189 1.1067
S SKP 8
ID FL3FADCS0010
KNApSAcK_ID C00006272
NAME Isoscoparin 2''-O-glucoside
CAS_RN 97605-25-9
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES COc(c(O)5)cc(cc5)C(=C4)Oc(c1)c(C4=O)c(c([C@H](O2)[C@@H](O[C@H](O3)[C@@H](O)[C@@H](O)[C@@H](O)C3CO)[C@@H](O)[C@@H](O)C2CO)c(O)1)O
M END
