Mol:FL3FAACSS002
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 |
| − | -1.4227 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4227 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4227 -0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4227 -0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7083 -1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7083 -1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0062 -0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0062 -0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0062 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0062 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7083 0.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7083 0.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7207 -1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7207 -1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4351 -0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4351 -0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4351 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4351 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7207 0.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7207 0.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7207 -1.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7207 -1.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7083 -1.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7083 -1.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3083 0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3083 0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0612 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0612 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8140 0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8140 0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8140 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8140 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0612 1.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0612 1.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3083 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3083 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5665 1.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5665 1.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9336 -0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9336 -0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4570 -1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4570 -1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7706 -1.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7706 -1.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1081 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1081 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5895 -0.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5895 -0.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1900 -1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1900 -1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5665 -0.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5665 -0.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0983 -1.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0983 -1.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9839 -1.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9839 -1.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3234 0.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3234 0.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0597 0.5241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0597 0.5241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0597 1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0597 1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7105 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7105 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0597 -0.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0597 -0.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7627 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7627 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6948 -1.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6948 -1.1652 0.0000 O 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 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 3 12 1 0 0 0 0 | + | 3 12 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 9 13 1 0 0 0 0 | + | 9 13 1 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 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 |
| − | 2 23 1 0 0 0 0 | + | 2 23 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 31 2 0 0 0 0 | + | 30 31 2 0 0 0 0 |
| − | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
| − | 30 33 2 0 0 0 0 | + | 30 33 2 0 0 0 0 |
| − | 29 1 1 0 0 0 0 | + | 29 1 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 25 34 1 0 0 0 0 | + | 25 34 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 34 35 | + | M SAL 1 2 34 35 |
| − | M SBL 1 1 38 | + | M SBL 1 1 38 |
| − | M SMT 1 ^ CH2OH | + | M SMT 1 ^ CH2OH |
| − | M SBV 1 38 0.5727 -0.5628 | + | M SBV 1 38 0.5727 -0.5628 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FAACSS002 | + | ID FL3FAACSS002 |
| − | FORMULA C21H20O13S | + | FORMULA C21H20O13S |
| − | EXACTMASS 512.062461416 | + | EXACTMASS 512.062461416 |
| − | AVERAGEMASS 512.4417 | + | AVERAGEMASS 512.4417 |
| − | SMILES C(C1O)(O)C(O)C(CO)OC1c(c(OS(O)(=O)=O)4)c(c(C(=O)3)c(c4)OC(=C3)c(c2)ccc(O)c2)O | + | SMILES C(C1O)(O)C(O)C(CO)OC1c(c(OS(O)(=O)=O)4)c(c(C(=O)3)c(c4)OC(=C3)c(c2)ccc(O)c2)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
-1.4227 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4227 -0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 -1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 -0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 0.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7207 -1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 -0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7207 0.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7207 -1.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 -1.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0612 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0612 1.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5665 1.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9336 -0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4570 -1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7706 -1.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1081 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5895 -0.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1900 -1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5665 -0.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0983 -1.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9839 -1.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3234 0.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0597 0.5241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0597 1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7105 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0597 -0.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7627 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6948 -1.1652 0.0000 O 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 5 1 0 0 0 0
7 11 2 0 0 0 0
3 12 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 0 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
2 23 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
29 1 1 0 0 0 0
34 35 1 0 0 0 0
25 34 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 34 35
M SBL 1 1 38
M SMT 1 ^ CH2OH
M SBV 1 38 0.5727 -0.5628
S SKP 5
ID FL3FAACSS002
FORMULA C21H20O13S
EXACTMASS 512.062461416
AVERAGEMASS 512.4417
SMILES C(C1O)(O)C(O)C(CO)OC1c(c(OS(O)(=O)=O)4)c(c(C(=O)3)c(c4)OC(=C3)c(c2)ccc(O)c2)O
M END
