Mol:FL3FFCGS0012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
0.2314 0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2314 0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 -0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1335 0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1335 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 0.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5846 -0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5846 0.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7563 -0.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4866 0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4060 0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4060 1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 1.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4866 1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 -0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2214 0.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4060 1.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 0.7572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4226 0.0766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6801 0.3653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9636 0.3731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4842 0.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2427 0.6215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.5147 0.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2264 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2546 -0.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9752 -1.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 -1.0784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6701 -1.7590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9276 -1.4703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2111 -1.4626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7317 -0.9418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 -1.2142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.7473 -2.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5021 -2.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2140 2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6346 3.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8517 1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9236 2.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6725 -0.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4694 -0.6022 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
3 18 1 0 0 0 0
1 19 1 0 0 0 0
6 20 1 0 0 0 0
21 15 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
31 32 1 0 0 0 0
35 30 1 0 0 0 0
25 19 1 0 0 0 0
16 40 1 0 0 0 0
40 41 1 0 0 0 0
27 42 1 0 0 0 0
42 43 1 0 0 0 0
37 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 -2.6725 -0.8157
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 42 43
M SBL 2 1 46
M SMT 2 CH2OH
M SVB 2 46 -2.5382 1.4289
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 OCH3
M SVB 1 44 3.214 2.2042
S SKP 8
ID FL3FFCGS0012
KNApSAcK_ID C00004430
NAME 8-Hydroxyluteolin 3'-methyl ether 7-allosyl-(1->2)-glucoside
CAS_RN 98156-09-3
FORMULA C28H32O17
EXACTMASS 640.163949598
AVERAGEMASS 640.54348
SMILES c(C(=C2)Oc(c3O)c(c(cc3O[C@@H]([C@@H](O[C@@H]([C@H]5O)OC([C@@H]([C@@H]5O)O)CO)4)OC(CO)[C@@H]([C@H](O)4)O)O)C2=O)(c1)ccc(c(OC)1)O
M END
