Mol:FL5FA8NS0002
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 |
| − | -1.7790 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7790 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7790 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7790 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2227 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2227 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6664 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6664 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6664 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6664 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2227 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2227 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1101 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1101 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4462 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4462 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4462 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4462 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1101 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1101 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1101 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1101 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0023 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0023 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5693 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5693 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1362 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1362 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1362 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1362 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5693 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5693 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0023 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0023 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0023 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0023 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2227 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2227 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4355 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4355 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1362 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1362 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6362 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6362 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 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 17 20 1 0 0 0 0 | + | 17 20 1 0 0 0 0 |
| − | 1 21 1 0 0 0 0 | + | 1 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 -2.1362 0.77 | + | M SVB 1 23 -2.1362 0.77 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FA8NS0002 | + | ID FL5FA8NS0002 |
| − | KNApSAcK_ID C00004563 | + | KNApSAcK_ID C00004563 |
| − | NAME Datin | + | NAME Datin |
| − | CAS_RN 55051-98-4 | + | CAS_RN 55051-98-4 |
| − | FORMULA C16H12O6 | + | FORMULA C16H12O6 |
| − | EXACTMASS 300.063388116 | + | EXACTMASS 300.063388116 |
| − | AVERAGEMASS 300.26288 | + | AVERAGEMASS 300.26288 |
| − | SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)c(O)ccc2 | + | SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)c(O)ccc2 |
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
-1.7790 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7790 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4355 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 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
8 18 1 0 0 0 0
3 19 1 0 0 0 0
17 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 -2.1362 0.77
S SKP 8
ID FL5FA8NS0002
KNApSAcK_ID C00004563
NAME Datin
CAS_RN 55051-98-4
FORMULA C16H12O6
EXACTMASS 300.063388116
AVERAGEMASS 300.26288
SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)c(O)ccc2
M END
