Mol:FL3FFAGSS005
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 42 45 0 0 0 0 0 0 0 0999 V2000 | + | 42 45 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6082 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6082 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6082 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6082 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8937 -2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8937 -2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1792 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1792 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1792 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1792 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8937 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8937 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5352 -2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5352 -2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2497 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2497 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2497 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2497 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5352 -0.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5352 -0.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9642 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9642 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6786 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6786 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3931 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3931 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3931 0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3931 0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6786 0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6786 0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9642 0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9642 0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5352 -3.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5352 -3.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8937 -3.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8937 -3.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1394 0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1394 0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3278 -0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3278 -0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8937 0.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8937 0.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.7791 0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7791 0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6306 2.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6306 2.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7910 1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7910 1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0526 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0526 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6052 0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6052 0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4446 1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4446 1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1831 1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1831 1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1801 2.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1801 2.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3540 2.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3540 2.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2755 1.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2755 1.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0564 0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0564 0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5035 2.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5035 2.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7228 2.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7228 2.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9776 0.0255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9776 0.0255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9776 0.7459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9776 0.7459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9776 -0.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9776 -0.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6239 0.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6239 0.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1702 2.3379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1702 2.3379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1702 3.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1702 3.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1702 1.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1702 1.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7791 2.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7791 2.3379 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 |
| − | 19 22 1 0 0 0 0 | + | 19 22 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 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 |
| − | 25 32 1 0 0 0 0 | + | 25 32 1 0 0 0 0 |
| − | 29 33 2 0 0 0 0 | + | 29 33 2 0 0 0 0 |
| − | 29 34 1 0 0 0 0 | + | 29 34 1 0 0 0 0 |
| − | 32 35 1 0 0 0 0 | + | 32 35 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 35 36 2 0 0 0 0 | + | 35 36 2 0 0 0 0 |
| − | 35 37 2 0 0 0 0 | + | 35 37 2 0 0 0 0 |
| − | 35 38 1 0 0 0 0 | + | 35 38 1 0 0 0 0 |
| − | 30 39 1 0 0 0 0 | + | 30 39 1 0 0 0 0 |
| − | 39 40 2 0 0 0 0 | + | 39 40 2 0 0 0 0 |
| − | 39 41 2 0 0 0 0 | + | 39 41 2 0 0 0 0 |
| − | 39 42 1 0 0 0 0 | + | 39 42 1 0 0 0 0 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FFAGSS005 | + | ID FL3FFAGSS005 |
| − | FORMULA C22H20O18S2 | + | FORMULA C22H20O18S2 |
| − | EXACTMASS 636.0091052160001 | + | EXACTMASS 636.0091052160001 |
| − | AVERAGEMASS 636.5154 | + | AVERAGEMASS 636.5154 |
| − | SMILES Oc(c24)cc(c(c2OC(=CC4=O)c(c3)ccc(c3)OC)OC(O1)C(OS(O)(=O)=O)C(C(OS(O)(=O)=O)C(C(O)=O)1)O)O | + | SMILES Oc(c24)cc(c(c2OC(=CC4=O)c(c3)ccc(c3)OC)OC(O1)C(OS(O)(=O)=O)C(C(OS(O)(=O)=O)C(C(O)=O)1)O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
42 45 0 0 0 0 0 0 0 0999 V2000
-1.6082 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6082 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8937 -2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8937 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 -2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 -0.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6786 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3931 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3931 0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6786 0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 -3.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8937 -3.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1394 0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 -0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8937 0.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7791 0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6306 2.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7910 1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0526 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6052 0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1801 2.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3540 2.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2755 1.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0564 0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5035 2.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7228 2.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 0.0255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 0.7459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 -0.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6239 0.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 2.3379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 3.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 1.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7791 2.3379 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
19 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
28 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
25 32 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
32 35 1 0 0 0 0
26 21 1 0 0 0 0
35 36 2 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
30 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 2 0 0 0 0
39 42 1 0 0 0 0
S SKP 5
ID FL3FFAGSS005
FORMULA C22H20O18S2
EXACTMASS 636.0091052160001
AVERAGEMASS 636.5154
SMILES Oc(c24)cc(c(c2OC(=CC4=O)c(c3)ccc(c3)OC)OC(O1)C(OS(O)(=O)=O)C(C(OS(O)(=O)=O)C(C(O)=O)1)O)O
M END
