Mol:FL4DA9NS0004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 21 23 0 0 0 0 0 0 0 0999 V2000 | + | 21 23 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6577 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6577 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1368 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1368 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6159 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6159 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6159 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6159 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1368 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1368 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6577 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6577 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0950 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0950 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4258 -0.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.4258 -0.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.4258 0.1385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.4258 0.1385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.0950 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0950 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9462 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9462 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0950 -1.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0950 -1.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4806 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4806 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0149 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0149 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0149 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0149 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4806 1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4806 1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9462 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9462 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8572 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8572 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1368 -1.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1368 -1.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0149 0.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0149 0.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5148 1.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5148 1.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 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 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 0 0 0 |
| − | 7 12 2 0 0 0 0 | + | 7 12 2 0 0 0 0 |
| − | 11 13 2 0 0 0 0 | + | 11 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 11 1 0 0 0 0 | + | 17 11 1 0 0 0 0 |
| − | 8 18 1 1 0 0 0 | + | 8 18 1 1 0 0 0 |
| − | 2 19 1 0 0 0 0 | + | 2 19 1 0 0 0 0 |
| − | 6 20 1 0 0 0 0 | + | 6 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 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 20 21 | + | M SAL 1 2 20 21 |
| − | M SBL 1 1 22 | + | M SBL 1 1 22 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 22 -2.0149 0.7573 | + | M SVB 1 22 -2.0149 0.7573 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DA9NS0004 | + | ID FL4DA9NS0004 |
| − | KNApSAcK_ID C00008549 | + | KNApSAcK_ID C00008549 |
| − | NAME Alpinone | + | NAME Alpinone |
| − | CAS_RN 480-13-7 | + | CAS_RN 480-13-7 |
| − | FORMULA C16H14O5 | + | FORMULA C16H14O5 |
| − | EXACTMASS 286.084123558 | + | EXACTMASS 286.084123558 |
| − | AVERAGEMASS 286.27936 | + | AVERAGEMASS 286.27936 |
| − | SMILES COc(c3)cc(O1)c(c(O)3)C(=O)[C@H](O)[C@H]1c(c2)cccc2 | + | SMILES COc(c3)cc(O1)c(c(O)3)C(=O)[C@H](O)[C@H]1c(c2)cccc2 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
21 23 0 0 0 0 0 0 0 0999 V2000
-1.6577 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1368 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1368 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6577 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4258 -0.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4258 0.1385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0950 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9462 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -1.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4806 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0149 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0149 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4806 1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9462 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1368 -1.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0149 0.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5148 1.6234 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
8 18 1 1 0 0 0
2 19 1 0 0 0 0
6 20 1 0 0 0 0
20 21 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 -2.0149 0.7573
S SKP 8
ID FL4DA9NS0004
KNApSAcK_ID C00008549
NAME Alpinone
CAS_RN 480-13-7
FORMULA C16H14O5
EXACTMASS 286.084123558
AVERAGEMASS 286.27936
SMILES COc(c3)cc(O1)c(c(O)3)C(=O)[C@H](O)[C@H]1c(c2)cccc2
M END
