Mol:FL1CELNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 32 0 0 0 0 0 0 0 0999 V2000
-2.6887 0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6887 -0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1324 -0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 -0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1324 0.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 -0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4635 -0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0926 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 -0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 -0.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7707 -0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7707 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 -1.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1324 -1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0460 0.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5461 1.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7101 0.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1559 1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 0.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5027 1.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 -0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5027 -1.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7756 -0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 -1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8544 1.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4179 2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9288 2.1533 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 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
3 17 1 0 0 0 0
1 18 1 0 0 0 0
18 19 1 0 0 0 0
5 20 1 0 0 0 0
20 21 1 0 0 0 0
13 22 1 0 0 0 0
22 23 1 0 0 0 0
12 24 1 0 0 0 0
24 25 1 0 0 0 0
11 26 1 0 0 0 0
26 27 1 0 0 0 0
6 28 1 0 0 0 0
28 29 1 0 0 0 0
14 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 1.4901 1.2547
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 -1.8544 1.2452
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 0.7756 -0.7772
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 1.9743 -0.4976
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 2.3315 0.6802
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 -1.02 0.672
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 -3.046 0.9697
S SKP 8
ID FL1CELNS0001
KNApSAcK_ID C00006991
NAME 6'-Hydroxy-2,3,4,5,2',3',4'-heptamethoxychalcone
CAS_RN 93827-68-0
FORMULA C22H26O9
EXACTMASS 434.15768243
AVERAGEMASS 434.43644
SMILES COc(c1C(=O)C=Cc(c2)c(OC)c(c(c2OC)OC)OC)c(c(cc1O)OC)OC
M END
