Mol:FL3FADDS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-1.5045 1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8719 1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6523 2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 2.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6977 2.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 2.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2583 3.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8909 3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1107 3.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 3.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 2.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4268 4.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1952 4.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6303 5.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2970 5.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5284 4.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0934 4.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7318 5.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7242 0.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7490 0.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2334 0.0225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7178 0.3319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0165 0.2494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5115 0.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0684 0.4350 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.2993 0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5061 -0.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1747 -0.3877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3046 0.2202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0896 0.6742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1301 1.3791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4910 0.8128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 0.3110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.1377 -0.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 -0.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 1.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1568 0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9045 1.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2883 6.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9463 7.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5287 0.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 -0.3696 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
1 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
24 20 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 2 1 0 0 0 0
26 39 1 0 0 0 0
39 40 1 0 0 0 0
15 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 -2.3527 -0.569
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 39 40
M SBL 2 1 43
M SMT 2 CH2OH
M SVB 2 43 -3.2284 0.8335
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 OCH3
M SVB 1 45 3.5848 0.3848
S SKP 8
ID FL3FADDS0001
KNApSAcK_ID C00006273
NAME Isoscoparin 7-O-glucoside
CAS_RN 50307-26-1
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES COc(c(O)5)cc(cc5)C(O1)=CC(c(c3O)c(cc(c3[C@@H]([C@H]4O)OC(CO)[C@H](O)[C@@H]4O)O[C@@H]([C@@H](O)2)OC(CO)[C@H](O)[C@H](O)2)1)=O
M END
