Mol:FL4DCANS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 25 27 0 0 0 0 0 0 0 0999 V2000 | + | 25 27 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9461 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9461 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4252 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4252 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9043 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9043 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9043 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9043 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4252 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4252 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9461 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9461 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3834 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3834 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1375 -0.1543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.1375 -0.1543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.1375 0.4471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.1375 0.4471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.3834 0.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3834 0.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3834 -0.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3834 -0.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4252 -1.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4252 -1.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5805 -0.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5805 -0.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7172 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7172 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2459 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2459 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7746 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7746 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7746 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7746 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2459 1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2459 1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7172 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7172 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8573 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8573 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8573 -1.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8573 -1.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5586 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5586 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3033 1.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3033 1.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3033 1.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3033 1.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8032 1.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8032 1.9320 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 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 2 12 1 0 0 0 0 | + | 2 12 1 0 0 0 0 |
| − | 8 13 1 1 0 0 0 | + | 8 13 1 1 0 0 0 |
| − | 9 14 1 6 0 0 0 | + | 9 14 1 6 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 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 19 14 1 0 0 0 0 | + | 19 14 1 0 0 0 0 |
| − | 13 20 1 0 0 0 0 | + | 13 20 1 0 0 0 0 |
| − | 20 21 2 0 0 0 0 | + | 20 21 2 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
| − | 17 23 1 0 0 0 0 | + | 17 23 1 0 0 0 0 |
| − | 6 24 1 0 0 0 0 | + | 6 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 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 24 25 | + | M SAL 1 2 24 25 |
| − | M SBL 1 1 26 | + | M SBL 1 1 26 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 26 -2.3033 1.0659 | + | M SVB 1 26 -2.3033 1.0659 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DCANS0002 | + | ID FL4DCANS0002 |
| − | KNApSAcK_ID C00008739 | + | KNApSAcK_ID C00008739 |
| − | NAME (2R,3R)-Aromadendrin 7-methyl ether 3-acetate | + | NAME (2R,3R)-Aromadendrin 7-methyl ether 3-acetate |
| − | CAS_RN 80158-89-0 | + | CAS_RN 80158-89-0 |
| − | FORMULA C18H16O7 | + | FORMULA C18H16O7 |
| − | EXACTMASS 344.089602866 | + | EXACTMASS 344.089602866 |
| − | AVERAGEMASS 344.31543999999997 | + | AVERAGEMASS 344.31543999999997 |
| − | SMILES c(c21)(O)cc(OC)cc(O[C@H](c(c3)ccc(O)c3)[C@H](C2=O)OC(C)=O)1 | + | SMILES c(c21)(O)cc(OC)cc(O[C@H](c(c3)ccc(O)c3)[C@H](C2=O)OC(C)=O)1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
25 27 0 0 0 0 0 0 0 0999 V2000
-1.9461 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4252 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4252 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9461 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3834 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 -0.1543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1375 0.4471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3834 0.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3834 -0.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4252 -1.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5805 -0.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7172 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2459 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7746 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7746 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2459 1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7172 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8573 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8573 -1.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3033 1.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3033 1.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8032 1.9320 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
7 11 2 0 0 0 0
2 12 1 0 0 0 0
8 13 1 1 0 0 0
9 14 1 6 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 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
13 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
17 23 1 0 0 0 0
6 24 1 0 0 0 0
24 25 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 26
M SMT 1 OCH3
M SVB 1 26 -2.3033 1.0659
S SKP 8
ID FL4DCANS0002
KNApSAcK_ID C00008739
NAME (2R,3R)-Aromadendrin 7-methyl ether 3-acetate
CAS_RN 80158-89-0
FORMULA C18H16O7
EXACTMASS 344.089602866
AVERAGEMASS 344.31543999999997
SMILES c(c21)(O)cc(OC)cc(O[C@H](c(c3)ccc(O)c3)[C@H](C2=O)OC(C)=O)1
M END
