Mol:FL1DQUNM0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 22 23 0 0 0 0 0 0 0 0999 V2000 | + | 22 23 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6345 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6345 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6345 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6345 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1698 -0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1698 -0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7050 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7050 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7050 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7050 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1698 0.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1698 0.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1698 -1.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1698 -1.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2406 0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2406 0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2406 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2406 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2226 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2226 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6858 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6858 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1490 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1490 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6123 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6123 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0755 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0755 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0755 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0755 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6123 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6123 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1490 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1490 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2406 -1.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2406 -1.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0755 -0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0755 -0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0168 0.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0168 0.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8909 0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8909 0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5091 1.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5091 1.0986 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 1 0 0 0 0 | + | 5 6 1 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 |
| − | 5 8 2 0 0 0 0 | + | 5 8 2 0 0 0 0 |
| − | 4 9 1 0 0 0 0 | + | 4 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 |
| − | 9 18 2 0 0 0 0 | + | 9 18 2 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 |
| − | 6 21 1 0 0 0 0 | + | 6 21 1 0 0 0 0 |
| − | 6 22 1 0 0 0 0 | + | 6 22 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1DQUNM0003 | + | ID FL1DQUNM0003 |
| − | KNApSAcK_ID C00007981 | + | KNApSAcK_ID C00007981 |
| − | NAME Ceratiolin | + | NAME Ceratiolin |
| − | CAS_RN 106869-61-8 | + | CAS_RN 106869-61-8 |
| − | FORMULA C17H18O5 | + | FORMULA C17H18O5 |
| − | EXACTMASS 302.115423686 | + | EXACTMASS 302.115423686 |
| − | AVERAGEMASS 302.32182 | + | AVERAGEMASS 302.32182 |
| − | SMILES c(c2)ccc(c2)CCC(=O)C(=C(O)1)C(=O)C(C)(O)C(O)=C(C)1 | + | SMILES c(c2)ccc(c2)CCC(=O)C(=C(O)1)C(=O)C(C)(O)C(O)=C(C)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
22 23 0 0 0 0 0 0 0 0999 V2000
-1.6345 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6345 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1698 -0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7050 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7050 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1698 0.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1698 -1.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2406 0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2406 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2226 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1490 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6123 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6123 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1490 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2406 -1.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0755 -0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0168 0.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8909 0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5091 1.0986 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 1 0 0 0 0
6 1 1 0 0 0 0
3 7 1 0 0 0 0
5 8 2 0 0 0 0
4 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 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
9 18 2 0 0 0 0
2 19 1 0 0 0 0
1 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
S SKP 8
ID FL1DQUNM0003
KNApSAcK_ID C00007981
NAME Ceratiolin
CAS_RN 106869-61-8
FORMULA C17H18O5
EXACTMASS 302.115423686
AVERAGEMASS 302.32182
SMILES c(c2)ccc(c2)CCC(=O)C(=C(O)1)C(=O)C(C)(O)C(O)=C(C)1
M END
