Mol:FL5FACGL0060
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
46 50 0 0 0 0 0 0 0 0999 V2000
-4.6005 1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 0.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0442 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 0.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0442 1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9316 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3753 0.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3753 1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9316 1.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9316 -0.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 2.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 2.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 0.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6817 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0694 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3239 0.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4261 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0683 0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4088 0.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3371 0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 0.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1184 2.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0442 -0.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2114 1.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0550 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4006 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3576 -1.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 3.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 -1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5787 -1.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2825 -1.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 -2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5693 -1.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 -1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2114 -1.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2832 -2.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9977 -3.3338 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
19 20 1 0 0 0 0
20 21 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
20 18 1 0 0 0 0
18 8 1 0 0 0 0
22 21 1 1 0 0 0
15 28 1 0 0 0 0
3 29 1 0 0 0 0
1 30 1 0 0 0 0
22 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
16 35 1 0 0 0 0
33 36 1 0 0 0 0
36 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
40 45 1 0 0 0 0
45 46 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 45 46
M SBL 1 1 49
M SMT 1 OCH3
M SBV 1 49 -6.9738 6.4128
S SKP 8
ID FL5FACGL0060
KNApSAcK_ID C00005962
NAME Quercetin 3-(6''-ferulylglucoside)
CAS_RN 153874-56-7
FORMULA C31H28O15
EXACTMASS 640.1428202259999
AVERAGEMASS 640.54502
SMILES O(C(COC(=O)C=Cc(c5)cc(c(O)c5)OC)4)C(C(C(C4O)O)O)OC(C3=O)=C(Oc(c32)cc(cc2O)O)c(c1)ccc(c(O)1)O
M END
