Mol:FL5FFANS0021
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
27 29 0 0 0 0 0 0 0 0999 V2000
-2.3696 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3696 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8133 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2570 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2570 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8133 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7007 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7007 0.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7007 -1.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5457 0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5457 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 -1.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8133 -1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8133 0.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 1.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 1.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8270 0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7268 0.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 1.3343 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
8 18 1 0 0 0 0
3 19 1 0 0 0 0
6 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
15 24 1 0 0 0 0
24 25 1 0 0 0 0
1 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 26 27
M SBL 2 1 28
M SMT 2 OCH3
M SVB 2 28 -2.7268 0.4683
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 26
M SMT 1 OCH3
M SVB 1 26 2.1125 1.1526
S SKP 8
ID FL5FFANS0021
KNApSAcK_ID C00004926
NAME Herbacetin 7,4'-dimethyl ether 8-acetate
CAS_RN 69436-87-9
FORMULA C19H16O8
EXACTMASS 372.08451748799996
AVERAGEMASS 372.32554
SMILES c(C(O2)=C(C(c(c(O)3)c2c(c(OC)c3)OC(C)=O)=O)O)(c1)ccc(OC)c1
M END
