Mol:FL5FECGS0019
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
36 39 0 0 0 0 0 0 0 0999 V2000
-0.3530 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3530 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5623 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 -0.1078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0307 -0.6713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4159 -0.4323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8227 -0.4259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2538 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8818 -0.2202 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1962 -0.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6963 -0.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 -1.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0073 0.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 -1.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2787 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7201 2.6397 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
20 15 1 0 0 0 0
2 21 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 18 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
8 33 1 0 0 0 0
33 34 1 0 0 0 0
16 35 1 0 0 0 0
35 36 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 31 32
M SBL 3 1 34
M SMT 3 CH2OH
M SVB 3 34 -3.3218 0.1894
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 35 36
M SBL 2 1 38
M SMT 2 OCH3
M SVB 2 38 3.2787 1.7424
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 1.8646 -1.1757
S SKP 8
ID FL5FECGS0019
KNApSAcK_ID C00005661
NAME Quercetagetin 3,3'-dimethyl ether 7-glucoside
CAS_RN -
FORMULA C23H24O13
EXACTMASS 508.121690854
AVERAGEMASS 508.42886
SMILES O(c(c1)c(O)ccc1C(O4)=C(OC)C(c(c43)c(O)c(O)c(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)=O)C
M END
