Mol:FL1CCDNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 24 0 0 0 0 0 0 0 0999 V2000
-2.5101 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5101 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9538 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3975 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3975 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9538 0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2849 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2712 -0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8273 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3883 -0.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9493 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9493 0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3883 0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8273 0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 -0.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9538 -1.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5101 0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 0.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 -0.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6813 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8674 1.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3675 1.9782 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
13 18 1 0 0 0 0
5 19 1 0 0 0 0
12 20 1 0 0 0 0
20 21 1 0 0 0 0
1 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 23
M SMT 2 OCH3
M SVB 2 23 -2.8674 1.1122
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 21
M SMT 1 OCH3
M SVB 1 21 2.1529 -0.3552
S SKP 8
ID FL1CCDNS0001
KNApSAcK_ID C00006975
NAME 4,2',6'-Trihydroxy-3,4'-dimethoxychalcone
CAS_RN 137225-58-2
FORMULA C17H16O6
EXACTMASS 316.094688244
AVERAGEMASS 316.30534
SMILES COc(c1)cc(O)c(C(=O)C=Cc(c2)cc(OC)c(O)c2)c(O)1
M END
