Mol:FL5FECNS0043
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
28 31 0 0 0 0 0 0 0 0999 V2000
-2.1041 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1041 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5478 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5478 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4352 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1211 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1211 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4352 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4352 -1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2442 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2442 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4338 0.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8186 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4338 1.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9871 -1.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 -1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5478 -1.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5478 -2.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 -0.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8105 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9614 1.6015 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
14 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 15 1 0 0 0 0
8 21 1 0 0 0 0
21 22 1 0 0 0 0
3 23 1 0 0 0 0
23 24 1 0 0 0 0
2 25 1 0 0 0 0
25 26 1 0 0 0 0
1 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 27 28
M SBL 4 1 30
M SMT 4 OCH3
M SVB 4 30 -2.4614 0.7355
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 25 26
M SBL 3 1 28
M SMT 3 OCH3
M SVB 3 28 -2.8186 -0.4342
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 23 24
M SBL 2 1 26
M SMT 2 OCH3
M SVB 2 26 -1.9842 -1.0073
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 24
M SMT 1 OCH3
M SVB 1 24 0.3314 -0.7106
S SKP 8
ID FL5FECNS0043
KNApSAcK_ID C00005054
NAME Melisimplexin;3,5,6,7-Tetramethoxy-3',4'-methylenedioxyflavone;2-(1,3-Benzodioxol-5-yl)-3,5,6,7-tetramethoxy-4H-1-benzopyran-4-one
CAS_RN 479-77-6
FORMULA C20H18O8
EXACTMASS 386.100167552
AVERAGEMASS 386.35212
SMILES O(C)c(c21)c(c(OC)cc(OC(c(c4)cc(O3)c(c4)OC3)=C(C2=O)OC)1)OC
M END
