Mol:FL1CAAGS0003
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 31 0 0 0 0 0 0 0 0999 V2000 | + | 29 31 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.0691 1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0691 1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0691 0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0691 0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3339 -0.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3339 -0.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5988 0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5988 0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5988 1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5988 1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3339 1.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3339 1.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1360 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1360 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8692 0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8692 0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6009 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6009 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3309 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3309 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0453 0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0453 0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7598 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7598 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7598 1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7598 1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0453 1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0453 1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3309 1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3309 1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1360 -0.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1360 -0.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4567 1.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4567 1.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3339 -0.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3339 -0.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8038 1.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8038 1.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1360 1.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1360 1.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8910 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8910 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4316 -1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4316 -1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7700 -1.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7700 -1.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0803 -1.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0803 -1.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5955 -0.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5955 -0.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2713 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2713 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4567 -1.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4567 -1.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9765 -1.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9765 -1.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1004 -1.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1004 -1.6919 0.0000 O 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 |
| − | 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 |
| − | 17 13 1 0 0 0 0 | + | 17 13 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 5 20 1 0 0 0 0 | + | 5 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL1CAAGS0003 | + | ID FL1CAAGS0003 |
| − | FORMULA C20H20O9 | + | FORMULA C20H20O9 |
| − | EXACTMASS 404.11073223799997 | + | EXACTMASS 404.11073223799997 |
| − | AVERAGEMASS 404.3674 | + | AVERAGEMASS 404.3674 |
| − | SMILES C(O1)(Oc(c2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc(O)2)O)C(O)C(C(O)C1)O | + | SMILES C(O1)(Oc(c2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc(O)2)O)C(O)C(C(O)C1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 31 0 0 0 0 0 0 0 0999 V2000
-2.0691 1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0691 0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3339 -0.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3339 1.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1360 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8692 0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3309 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0453 0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0453 1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3309 1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1360 -0.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4567 1.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3339 -0.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8038 1.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1360 1.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8910 -0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4316 -1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7700 -1.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0803 -1.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -0.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2713 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4567 -1.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9765 -1.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1004 -1.6919 0.0000 O 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
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
17 13 1 0 0 0 0
3 18 1 0 0 0 0
1 19 1 0 0 0 0
5 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
S SKP 5
ID FL1CAAGS0003
FORMULA C20H20O9
EXACTMASS 404.11073223799997
AVERAGEMASS 404.3674
SMILES C(O1)(Oc(c2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc(O)2)O)C(O)C(C(O)C1)O
M END
