Mol:FL5FDBNF0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
28 31 0 0 0 0 0 0 0 0999 V2000
-1.6224 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7259 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2928 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2928 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7259 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2334 0.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 -0.1699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.2334 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2530 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5741 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5741 0.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3348 -1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5741 1.0418 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
1 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 2 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
8 25 1 0 0 0 0
25 26 1 0 0 0 0
15 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 27 28
M SBL 2 1 30
M SMT 2 OCH3
M SVB 2 30 2.8596 1.4543
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 28
M SMT 1 OCH3
M SVB 1 28 0.8016 -0.6973
S SKP 8
ID FL5FDBNF0001
KNApSAcK_ID C00005097
NAME Vellokaempferol 3,4'-dimethyl ether
CAS_RN -
FORMULA C22H20O6
EXACTMASS 380.125988372
AVERAGEMASS 380.3906
SMILES O=C(C=3OC)c(c(OC(c(c4)ccc(OC)c4)3)1)c(O)c(C2)c(OC(C(C)=C)2)c1
M END
