Mol:FL3FFCGS0021
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
51 55 0 0 0 0 0 0 0 0999 V2000
0.5069 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 -0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 -0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 -0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8601 -0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3112 -0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3112 0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8601 0.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8601 -0.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7621 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2218 0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2218 1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7621 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 -1.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 0.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7476 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2320 -0.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4895 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7730 0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2936 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4614 0.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1389 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0640 -0.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2218 1.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 2.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5357 1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0676 -1.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5520 -2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8095 -1.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0930 -1.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6136 -1.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2632 -1.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7814 -1.7946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 -2.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7316 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7316 -0.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 -0.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8557 -0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 1.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8014 -2.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1412 1.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8557 0.8808 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
19 1 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 19 1 0 0 0 0
25 29 1 0 0 0 0
16 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
35 36 1 1 0 0 0
36 37 1 1 0 0 0
38 37 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 35 1 0 0 0 0
35 41 1 0 0 0 0
37 42 1 0 0 0 0
40 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
38 28 1 0 0 0 0
6 48 1 0 0 0 0
36 49 1 0 0 0 0
15 50 1 0 0 0 0
50 51 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 50 51
M SBL 1 1 54
M SMT 1 OCH3
M SBV 1 54 -8.9727 5.2148
S SKP 8
ID FL3FFCGS0021
KNApSAcK_ID C00004521
NAME 8-Hydroxyluteolin 4'-methyl ether 7-(6'''-acetylallosyl)(1->2)(6''-acetylglucoside)
CAS_RN 108706-09-8
FORMULA C32H36O19
EXACTMASS 724.18507897
AVERAGEMASS 724.61684
SMILES C(C2Oc(c5)c(c(c4c(O)5)OC(=CC(=O)4)c(c3)ccc(OC)c3O)O)(C(C(O)C(O2)COC(C)=O)O)OC(O1)C(O)C(O)C(O)C1COC(C)=O
M END
