Mol:FL3FFCGS0008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
47 51 0 0 0 0 0 0 0 0999 V2000
0.7710 0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 -0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6731 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6731 0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 -0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 1.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1242 -0.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0261 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4858 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9456 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9456 1.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4858 1.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0261 1.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4858 2.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 1.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 1.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5147 1.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2336 0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7180 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9755 0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2591 0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7797 0.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5381 0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 0.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5218 0.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5501 -0.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2706 -1.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4811 -1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 -1.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2230 -1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 -1.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0272 -0.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 -2.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7976 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 -0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 -0.8616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9202 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9202 -0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5147 -1.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8337 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1192 1.0884 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
16 18 1 0 0 0 0
3 19 1 0 0 0 0
1 20 1 0 0 0 0
6 21 1 0 0 0 0
22 15 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 33 1 0 0 0 0
34 39 1 0 0 0 0
35 40 1 0 0 0 0
32 33 1 0 0 0 0
36 31 1 0 0 0 0
26 20 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
28 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 ^CH2OH
M SBV 1 50 -7.5600 5.0278
S SKP 8
ID FL3FFCGS0008
KNApSAcK_ID C00004424
NAME 8-Hydroxyluteolin 7-[6'''-acetylallosyl-(1->2)-glucoside]
CAS_RN 108706-07-6
FORMULA C29H32O18
EXACTMASS 668.1588642199999
AVERAGEMASS 668.55358
SMILES c(c15)(c(c(cc5O)OC(O4)C(C(C(C4CO)O)O)OC(C(O)3)OC(COC(C)=O)C(C3O)O)O)OC(c(c2)cc(O)c(c2)O)=CC1=O
M END
