Mol:FL3FAHGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
0.0136 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0136 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 -1.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9158 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9158 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 -0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3668 -1.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8179 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8179 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3668 -0.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5385 -1.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 -0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7285 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1882 -0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1882 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7285 0.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 -1.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0542 0.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 -0.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0071 1.2238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9009 0.3765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1135 0.2554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4892 -0.0962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6797 0.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 0.7585 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.6728 1.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6166 0.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1022 -0.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1342 1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9208 1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9583 1.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3468 2.0053 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
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
15 19 1 0 0 0 0
14 20 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
25 21 1 0 0 0 0
21 1 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
16 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 CH2OH
M SVB 2 34 -2.6221 1.2356
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 36
M SMT 1 OCH3
M SVB 1 36 2.9583 1.0838
S SKP 8
ID FL3FAHGS0001
KNApSAcK_ID C00004458
NAME Tricetin 3'-methyl ether 7-glucoside
CAS_RN 73413-70-4
FORMULA C22H22O12
EXACTMASS 478.111126168
AVERAGEMASS 478.40288000000004
SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c4)cc(c(c4O)2)OC(c(c3)cc(OC)c(c3O)O)=CC2=O)CO)O)O
M END
