Mol:FL3FFAGSS004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 41 44 0 0 0 0 0 0 0 0999 V2000 | + | 41 44 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.2935 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2935 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2935 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2935 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5790 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5790 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1355 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1355 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1355 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1355 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5790 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5790 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8499 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8499 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5644 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5644 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5644 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5644 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8499 -0.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8499 -0.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2789 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2789 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9933 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9933 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7078 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7078 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7078 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7078 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9933 0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9933 0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2789 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2789 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8499 -3.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8499 -3.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5790 -3.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5790 -3.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4541 0.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4541 0.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0131 -0.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0131 -0.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5790 -0.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5790 -0.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1425 2.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1425 2.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3453 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3453 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6273 1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6273 1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2168 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2168 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0141 1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0141 1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -3.0701 2.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0701 2.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8668 2.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8668 2.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6264 0.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6264 0.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0686 2.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0686 2.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -2.3244 0.3070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3244 0.3070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -2.3244 0.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3244 0.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -3.8579 2.5822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8579 2.5822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -3.8579 1.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8579 1.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4541 2.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4541 2.5822 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 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 20 1 1 0 0 0 0 | + | 20 1 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 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 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
| − | 28 32 2 0 0 0 0 | + | 28 32 2 0 0 0 0 |
| − | 28 33 1 0 0 0 0 | + | 28 33 1 0 0 0 0 |
| − | 25 21 1 0 0 0 0 | + | 25 21 1 0 0 0 0 |
| − | 31 34 1 0 0 0 0 | + | 31 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 34 36 2 0 0 0 0 | + | 34 36 2 0 0 0 0 |
| − | 34 37 2 0 0 0 0 | + | 34 37 2 0 0 0 0 |
| − | 29 38 1 0 0 0 0 | + | 29 38 1 0 0 0 0 |
| − | 38 39 2 0 0 0 0 | + | 38 39 2 0 0 0 0 |
| − | 38 40 2 0 0 0 0 | + | 38 40 2 0 0 0 0 |
| − | 38 41 1 0 0 0 0 | + | 38 41 1 0 0 0 0 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FFAGSS004 | + | ID FL3FFAGSS004 |
| − | FORMULA C21H18O18S2 | + | FORMULA C21H18O18S2 |
| − | EXACTMASS 621.993455152 | + | EXACTMASS 621.993455152 |
| − | AVERAGEMASS 622.48882 | + | AVERAGEMASS 622.48882 |
| − | SMILES C(C(OS(O)(=O)=O)4)(C(C(OC4C(O)=O)Oc(c3O)c(c(c(c3)O)2)OC(=CC(=O)2)c(c1)ccc(O)c1)OS(O)(=O)=O)O | + | SMILES C(C(OS(O)(=O)=O)4)(C(C(OC4C(O)=O)Oc(c3O)c(c(c(c3)O)2)OC(=CC(=O)2)c(c1)ccc(O)c1)OS(O)(=O)=O)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
41 44 0 0 0 0 0 0 0 0999 V2000
-1.2935 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8499 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5644 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5644 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8499 -0.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2789 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2789 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8499 -3.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 -3.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 0.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 -0.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 -0.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1425 2.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3453 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2168 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7321 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7089 2.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0701 2.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8668 2.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6264 0.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0686 2.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2555 2.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3244 0.3070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8681 0.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3244 0.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3244 -0.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8579 2.5822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8579 3.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8579 1.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4541 2.5822 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 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
7 17 2 0 0 0 0
3 18 1 0 0 0 0
14 19 1 0 0 0 0
20 1 1 0 0 0 0
6 21 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
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
25 21 1 0 0 0 0
31 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
34 37 2 0 0 0 0
29 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 2 0 0 0 0
38 41 1 0 0 0 0
S SKP 5
ID FL3FFAGSS004
FORMULA C21H18O18S2
EXACTMASS 621.993455152
AVERAGEMASS 622.48882
SMILES C(C(OS(O)(=O)=O)4)(C(C(OC4C(O)=O)Oc(c3O)c(c(c(c3)O)2)OC(=CC(=O)2)c(c1)ccc(O)c1)OS(O)(=O)=O)O
M END
