Mol:FL5FACGSS003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | 3.3657 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3657 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6512 0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6512 0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6512 1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6512 1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3657 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3657 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0801 1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0801 1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0801 0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0801 0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9367 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9367 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2223 0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2223 0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5078 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5078 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5078 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5078 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2223 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2223 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9367 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9367 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2067 0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2067 0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9212 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9212 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9212 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9212 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2067 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2067 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2223 -1.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2223 -1.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6356 0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6356 0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5357 -1.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5357 -1.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2067 -1.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2067 -1.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6720 1.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6720 1.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3657 2.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3657 2.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5357 -1.8326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5357 -1.8326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5357 -2.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5357 -2.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0921 -1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0921 -1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9698 -1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9698 -1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7190 1.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7190 1.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1316 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1316 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3381 0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3381 0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5398 0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5398 0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1271 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1271 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9207 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9207 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6350 1.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6350 1.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6720 0.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6720 0.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7831 0.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7831 0.1351 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 |
| − | 2 7 1 0 0 0 0 | + | 2 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 2 0 0 0 0 | + | 9 10 2 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 7 2 0 0 0 0 | + | 12 7 2 0 0 0 0 |
| − | 9 13 1 0 0 0 0 | + | 9 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 11 17 2 0 0 0 0 | + | 11 17 2 0 0 0 0 |
| − | 12 19 1 0 0 0 0 | + | 12 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 5 21 1 0 0 0 0 | + | 5 21 1 0 0 0 0 |
| − | 4 22 1 0 0 0 0 | + | 4 22 1 0 0 0 0 |
| − | 19 23 1 0 0 0 0 | + | 19 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 23 25 2 0 0 0 0 | + | 23 25 2 0 0 0 0 |
| − | 23 26 2 0 0 0 0 | + | 23 26 2 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 29 1 1 0 0 0 | + | 28 29 1 1 0 0 0 |
| − | 30 29 1 1 0 0 0 | + | 30 29 1 1 0 0 0 |
| − | 31 30 1 1 0 0 0 | + | 31 30 1 1 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 27 1 0 0 0 0 | + | 32 27 1 0 0 0 0 |
| − | 27 33 1 0 0 0 0 | + | 27 33 1 0 0 0 0 |
| − | 28 34 1 0 0 0 0 | + | 28 34 1 0 0 0 0 |
| − | 29 35 1 0 0 0 0 | + | 29 35 1 0 0 0 0 |
| − | 30 18 1 0 0 0 0 | + | 30 18 1 0 0 0 0 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL5FACGSS003 | + | ID FL5FACGSS003 |
| − | FORMULA C20H18O14S | + | FORMULA C20H18O14S |
| − | EXACTMASS 514.041725974 | + | EXACTMASS 514.041725974 |
| − | AVERAGEMASS 514.41452 | + | AVERAGEMASS 514.41452 |
| − | SMILES c(c13)(cc(OC(O4)C(O)C(C(O)C4)O)cc1OC(=C(OS(O)(=O)=O)C3=O)c(c2)cc(c(O)c2)O)O | + | SMILES c(c13)(cc(OC(O4)C(O)C(C(O)C4)O)cc1OC(=C(OS(O)(=O)=O)C3=O)c(c2)cc(c(O)c2)O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
3.3657 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3657 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0801 1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0801 0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9367 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2223 0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2223 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9367 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2067 0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9212 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9212 -0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2067 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2223 -1.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6356 0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5357 -1.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2067 -1.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 1.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3657 2.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5357 -1.8326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5357 -2.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0921 -1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 -1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 1.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1316 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3381 0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5398 0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1271 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9207 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6350 1.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6720 0.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7831 0.1351 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
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 7 2 0 0 0 0
9 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 10 1 0 0 0 0
14 18 1 0 0 0 0
11 17 2 0 0 0 0
12 19 1 0 0 0 0
16 20 1 0 0 0 0
5 21 1 0 0 0 0
4 22 1 0 0 0 0
19 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
30 29 1 1 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 27 1 0 0 0 0
27 33 1 0 0 0 0
28 34 1 0 0 0 0
29 35 1 0 0 0 0
30 18 1 0 0 0 0
S SKP 5
ID FL5FACGSS003
FORMULA C20H18O14S
EXACTMASS 514.041725974
AVERAGEMASS 514.41452
SMILES c(c13)(cc(OC(O4)C(O)C(C(O)C4)O)cc1OC(=C(OS(O)(=O)=O)C3=O)c(c2)cc(c(O)c2)O)O
M END
