Mol:FL1CA9NM0002
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 21 22 0 0 0 0 0 0 0 0999 V2000 | + | 21 22 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.0511 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0511 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0511 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0511 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4948 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4948 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9385 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9385 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9385 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9385 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4948 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4948 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3822 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3822 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1741 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1741 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7302 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7302 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2863 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2863 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8473 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8473 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4083 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4083 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4083 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4083 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8473 0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8473 0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2863 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2863 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3822 -1.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3822 -1.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4948 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4948 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4948 -1.2845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4948 -1.2845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3824 0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3824 0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4083 0.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4083 0.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9083 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9083 1.8059 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 11 2 0 0 0 0 | + | 10 11 2 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 10 1 0 0 0 0 | + | 15 10 1 0 0 0 0 |
| − | 7 16 2 0 0 0 0 | + | 7 16 2 0 0 0 0 |
| − | 6 17 1 0 0 0 0 | + | 6 17 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 5 19 1 0 0 0 0 | + | 5 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 21 | + | M SBL 1 1 21 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 21 -2.4083 0.9399 | + | M SVB 1 21 -2.4083 0.9399 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CA9NM0002 | + | ID FL1CA9NM0002 |
| − | KNApSAcK_ID C00007041 | + | KNApSAcK_ID C00007041 |
| − | NAME Triangularin | + | NAME Triangularin |
| − | CAS_RN 67777-33-7 | + | CAS_RN 67777-33-7 |
| − | FORMULA C17H16O4 | + | FORMULA C17H16O4 |
| − | EXACTMASS 284.104859 | + | EXACTMASS 284.104859 |
| − | AVERAGEMASS 284.30654 | + | AVERAGEMASS 284.30654 |
| − | SMILES COc(c1)c(C)c(O)c(C(=O)C=Cc(c2)cccc2)c(O)1 | + | SMILES COc(c1)c(C)c(O)c(C(=O)C=Cc(c2)cccc2)c(O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
21 22 0 0 0 0 0 0 0 0999 V2000
-2.0511 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1741 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7302 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2863 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2863 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -1.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 -1.2845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3824 0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 0.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9083 1.8059 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 11 2 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 10 1 0 0 0 0
7 16 2 0 0 0 0
6 17 1 0 0 0 0
3 18 1 0 0 0 0
5 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 21
M SMT 1 OCH3
M SVB 1 21 -2.4083 0.9399
S SKP 8
ID FL1CA9NM0002
KNApSAcK_ID C00007041
NAME Triangularin
CAS_RN 67777-33-7
FORMULA C17H16O4
EXACTMASS 284.104859
AVERAGEMASS 284.30654
SMILES COc(c1)c(C)c(O)c(C(=O)C=Cc(c2)cccc2)c(O)1
M END
