Mol:FL5FECGS0051
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
47 51 0 0 0 0 0 0 0 0999 V2000
-0.7248 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7248 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1685 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3878 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3878 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1685 -0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9441 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5004 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5004 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9441 -0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9441 -2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2009 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7678 -0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7678 0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2009 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1685 -2.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2198 -0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0637 -1.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7678 1.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9423 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4267 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 -0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9677 -0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4884 -0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1379 -0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 -0.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6561 -1.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2305 -1.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2587 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4226 0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1544 1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5357 1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 -1.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2081 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6075 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8184 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8184 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0301 1.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 2.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9416 0.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6561 0.1422 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
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
19 1 1 0 0 0 0
20 8 1 0 0 0 0
4 3 1 0 0 0 0
16 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
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
32 28 1 0 0 0 0
25 19 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
2 36 1 0 0 0 0
35 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 38 1 0 0 0 0
41 44 1 0 0 0 0
42 45 1 0 0 0 0
15 46 1 0 0 0 0
46 47 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 46 47
M SBL 1 1 50
M SMT 1 OCH3
M SBV 1 50 -6.2189 3.2915
S SKP 8
ID FL5FECGS0051
KNApSAcK_ID C00006032
NAME Quercetagetin 4'-methyl ether 7-(6-(E)-caffeylglucoside)
CAS_RN 168293-28-5
FORMULA C31H28O16
EXACTMASS 656.137734848
AVERAGEMASS 656.5444200000001
SMILES Oc(c3O)c(OC(C4O)OC(COC(=O)C=Cc(c5)ccc(O)c5O)C(O)C4O)cc(c31)OC(c(c2)cc(c(OC)c2)O)=C(O)C1=O
M END
