Mol:FL4DE9NS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-1.4791 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4373 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4373 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4791 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 -0.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6045 0.1385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0836 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 -1.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1935 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1935 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9995 0.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0358 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 -1.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1935 -0.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1814 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 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 4 1 0 0 0 0
9 11 1 6 0 0 0
7 12 2 0 0 0 0
11 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 11 1 0 0 0 0
6 18 1 0 0 0 0
8 19 1 1 0 0 0
2 20 1 0 0 0 0
1 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 23
M SMT 1 OCH3
M SVB 1 23 -2.1935 -0.3509
S SKP 8
ID FL4DE9NS0001
KNApSAcK_ID C00008552
NAME Alnustinol
CAS_RN 35298-89-6
FORMULA C16H14O6
EXACTMASS 302.07903818
AVERAGEMASS 302.27876000000003
SMILES COc(c(O)3)c(O)c(C(=O)1)c(c3)O[C@H](c(c2)cccc2)[C@@H](O)1
M END
