Mol:FL1CHYNS0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 32 0 0 0 0 0 0 0 0999 V2000
-2.6887 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6887 -0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1324 -0.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 -0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1324 0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 -0.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4635 -0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0926 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 -0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7707 -0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7707 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 -1.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0926 -1.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5689 -0.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8544 -1.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0460 0.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5460 1.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9288 2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8544 1.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1399 0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5028 1.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7756 -0.7779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 -1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 -0.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5028 -1.2920 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 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 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 10 1 0 0 0 0
7 16 2 0 0 0 0
9 17 2 0 0 0 0
3 18 1 0 0 0 0
18 19 1 0 0 0 0
1 20 1 0 0 0 0
20 21 1 0 0 0 0
14 22 1 0 0 0 0
22 23 1 0 0 0 0
6 24 1 0 0 0 0
24 25 1 0 0 0 0
13 26 1 0 0 0 0
26 27 1 0 0 0 0
11 28 1 0 0 0 0
28 29 1 0 0 0 0
12 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 7 SUP
M SLB 1 7 7
M SAL 7 2 30 31
M SBL 7 1 31
M SMT 7 OCH3
M SVB 7 31 1.9743 -0.4984
M STY 1 6 SUP
M SLB 1 6 6
M SAL 6 2 28 29
M SBL 6 1 29
M SMT 6 OCH3
M SVB 6 29 0.7756 -0.7779
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 26 27
M SBL 5 1 27
M SMT 5 OCH3
M SVB 5 27 2.3315 0.6795
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 24 25
M SBL 4 1 25
M SMT 4 OCH3
M SVB 4 25 -1.8544 1.2444
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 22 23
M SBL 3 1 23
M SMT 3 OCH3
M SVB 3 23 1.4901 1.2539
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 20 21
M SBL 2 1 21
M SMT 2 OCH3
M SVB 2 21 -3.046 0.969
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 18 19
M SBL 1 1 19
M SMT 1 OCH3
M SVB 1 19 -2.5689 -0.7738
S SKP 8
ID FL1CHYNS0006
KNApSAcK_ID C00006998
NAME beta-Hydroxy-2,3,4,5,2',4',5'-heptamethoxychalcone
CAS_RN 112470-94-7
FORMULA C22H26O9
EXACTMASS 434.15768243
AVERAGEMASS 434.43644
SMILES COc(c(OC)1)c(OC)c(cc1C(=O)CC(=O)c(c(OC)2)cc(c(OC)c2)OC)OC
M END
