Mol:FL3FFAGSS002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.8554 -1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8554 -1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8554 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8554 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1542 -2.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1542 -2.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4531 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4531 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4531 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4531 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1542 -1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1542 -1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2479 -2.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2479 -2.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9492 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9492 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9492 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9492 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2479 -1.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2479 -1.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2479 -3.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2479 -3.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6501 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6501 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3646 -1.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3646 -1.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0792 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0792 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0792 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0792 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3646 -0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3646 -0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6501 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6501 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1542 -3.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1542 -3.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5723 -1.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5723 -1.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7938 -0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7938 -0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1486 -0.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1486 -0.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2126 2.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2126 2.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9223 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9223 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5006 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5006 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6289 0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6289 0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8594 1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8594 1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2975 2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2975 2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6234 3.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6234 3.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9608 2.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9608 2.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2544 0.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2544 0.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0760 0.6544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0760 0.6544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0760 1.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0760 1.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7938 0.6530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7938 0.6530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0760 -0.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0760 -0.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6691 2.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6691 2.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6691 3.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6691 3.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2220 2.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2220 2.1976 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 |
| − | 9 12 1 0 0 0 0 | + | 9 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 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 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 19 1 1 0 0 0 0 | + | 19 1 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 25 21 1 0 0 0 0 | + | 25 21 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 |
| − | 6 21 1 0 0 0 0 | + | 6 21 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 31 33 1 0 0 0 0 | + | 31 33 1 0 0 0 0 |
| − | 31 34 2 0 0 0 0 | + | 31 34 2 0 0 0 0 |
| − | 30 24 1 0 0 0 0 | + | 30 24 1 0 0 0 0 |
| − | 35 36 2 0 0 0 0 | + | 35 36 2 0 0 0 0 |
| − | 35 37 1 0 0 0 0 | + | 35 37 1 0 0 0 0 |
| − | 27 35 1 0 0 0 0 | + | 27 35 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 3 35 36 37 | + | M SAL 1 3 35 36 37 |
| − | M SBL 1 1 40 | + | M SBL 1 1 40 |
| − | M SMT 1 COOH | + | M SMT 1 COOH |
| − | M SBV 1 40 -0.6284 -0.7118 | + | M SBV 1 40 -0.6284 -0.7118 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FFAGSS002 | + | ID FL3FFAGSS002 |
| − | FORMULA C21H18O15S | + | FORMULA C21H18O15S |
| − | EXACTMASS 542.036640596 | + | EXACTMASS 542.036640596 |
| − | AVERAGEMASS 542.42462 | + | AVERAGEMASS 542.42462 |
| − | SMILES c(c4)(O)c(c(c(c4O)3)OC(=CC(=O)3)c(c2)ccc(O)c2)OC(C(OS(O)(=O)=O)1)OC(C(O)=O)C(C1O)O | + | SMILES c(c4)(O)c(c(c(c4O)3)OC(=CC(=O)3)c(c2)ccc(O)c2)OC(C(OS(O)(=O)=O)1)OC(C(O)=O)C(C1O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-1.8554 -1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8554 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 -2.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 -1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 -2.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9492 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9492 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 -1.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 -3.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3646 -1.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3646 -0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 -3.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 -1.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 -0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 -0.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2126 2.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9223 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5006 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8594 1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6234 3.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 2.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 0.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0760 0.6544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0760 1.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7938 0.6530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0760 -0.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6691 2.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6691 3.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2220 2.1976 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
9 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
19 1 1 0 0 0 0
15 20 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
25 21 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
6 21 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
30 24 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
27 35 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 35 36 37
M SBL 1 1 40
M SMT 1 COOH
M SBV 1 40 -0.6284 -0.7118
S SKP 5
ID FL3FFAGSS002
FORMULA C21H18O15S
EXACTMASS 542.036640596
AVERAGEMASS 542.42462
SMILES c(c4)(O)c(c(c(c4O)3)OC(=CC(=O)3)c(c2)ccc(O)c2)OC(C(OS(O)(=O)=O)1)OC(C(O)=O)C(C1O)O
M END
