Mol:FL3FE9NS0003
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 |
| − | -1.6796 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6796 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6796 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6796 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1233 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1233 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5670 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5670 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5670 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5670 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1233 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1233 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0107 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0107 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5456 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5456 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5456 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5456 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0107 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0107 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0107 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0107 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1017 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1017 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6687 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6687 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2357 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2357 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2357 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2357 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6687 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6687 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1017 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1017 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1233 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1233 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2357 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2357 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0368 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0368 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5368 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5368 1.6360 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 2 0 0 0 0 | + | 8 9 2 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 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 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 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 2 19 1 0 0 0 0 | + | 2 19 1 0 0 0 0 |
| − | 1 20 1 0 0 0 0 | + | 1 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 -2.0368 0.77 | + | M SVB 1 22 -2.0368 0.77 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FE9NS0003 | + | ID FL3FE9NS0003 |
| − | KNApSAcK_ID C00003805 | + | KNApSAcK_ID C00003805 |
| − | NAME Negletein | + | NAME Negletein |
| − | CAS_RN 29550-13-8 | + | CAS_RN 29550-13-8 |
| − | FORMULA C16H12O5 | + | FORMULA C16H12O5 |
| − | EXACTMASS 284.068473494 | + | EXACTMASS 284.068473494 |
| − | AVERAGEMASS 284.26348 | + | AVERAGEMASS 284.26348 |
| − | SMILES COc(c1)c(O)c(O)c(C(=O)3)c1OC(=C3)c(c2)cccc2 | + | SMILES COc(c1)c(O)c(O)c(C(=O)3)c1OC(=C3)c(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
-1.6796 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5670 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5670 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0368 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5368 1.6360 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 5 1 0 0 0 0
7 11 2 0 0 0 0
9 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
2 19 1 0 0 0 0
1 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 -2.0368 0.77
S SKP 8
ID FL3FE9NS0003
KNApSAcK_ID C00003805
NAME Negletein
CAS_RN 29550-13-8
FORMULA C16H12O5
EXACTMASS 284.068473494
AVERAGEMASS 284.26348
SMILES COc(c1)c(O)c(O)c(C(=O)3)c1OC(=C3)c(c2)cccc2
M END
