Mol:FL2F3CNS0002
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 22 24 0 0 0 0 0 0 0 0999 V2000 | + | 22 24 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9630 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9630 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9630 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9630 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 -1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 -1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8504 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8504 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8504 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8504 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 -1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 -1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2622 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2622 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2622 -0.2251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.2622 -0.2251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 0.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 0.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8183 0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8183 0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 -0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 -0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9523 0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9523 0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9523 0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9523 0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8183 0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8183 0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 -1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 -1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5191 1.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5191 1.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5191 0.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5191 0.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1286 0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1286 0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6920 1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6920 1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 21 22 | + | M SAL 1 2 21 22 |
| − | M SBL 1 1 23 | + | M SBL 1 1 23 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 23 -1.1286 0.6691 | + | M SVB 1 23 -1.1286 0.6691 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2F3CNS0002 | + | ID FL2F3CNS0002 |
| − | KNApSAcK_ID C00008284 | + | KNApSAcK_ID C00008284 |
| − | NAME 8-Methoxybutin | + | NAME 8-Methoxybutin |
| − | CAS_RN 72241-27-1 | + | CAS_RN 72241-27-1 |
| − | FORMULA C16H14O6 | + | FORMULA C16H14O6 |
| − | EXACTMASS 302.07903818 | + | EXACTMASS 302.07903818 |
| − | AVERAGEMASS 302.27876000000003 | + | AVERAGEMASS 302.27876000000003 |
| − | SMILES COc(c(O)3)c(O1)c(cc3)C(=O)CC1c(c2)cc(O)c(O)c2 | + | SMILES COc(c(O)3)c(O1)c(cc3)C(=O)CC1c(c2)cc(O)c(O)c2 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-1.9630 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -0.2251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.2941 0.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 1.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 0.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6920 1.5688 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 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
7 17 2 0 0 0 0
14 18 1 0 0 0 0
1 19 1 0 0 0 0
15 20 1 0 0 0 0
6 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 -1.1286 0.6691
S SKP 8
ID FL2F3CNS0002
KNApSAcK_ID C00008284
NAME 8-Methoxybutin
CAS_RN 72241-27-1
FORMULA C16H14O6
EXACTMASS 302.07903818
AVERAGEMASS 302.27876000000003
SMILES COc(c(O)3)c(O1)c(cc3)C(=O)CC1c(c2)cc(O)c(O)c2
M END
