Mol:FL3FAADS0005
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 46 0 0 0 0 0 0 0 0999 V2000 | + | 42 46 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.1203 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1203 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1203 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1203 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4117 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4117 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2970 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2970 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2970 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2970 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4117 0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4117 0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0056 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0056 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7142 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7142 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7142 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7142 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0056 0.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0056 0.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0056 -1.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0056 -1.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4117 -1.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4117 -1.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5801 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5801 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3269 0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3269 0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0736 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0736 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0736 1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0736 1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3269 1.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3269 1.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5801 1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5801 1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8198 1.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8198 1.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8286 0.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8286 0.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7708 0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7708 0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1139 -0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1139 -0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4571 0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4571 0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5639 0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5639 0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1945 0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1945 0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9037 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9037 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7708 1.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7708 1.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9594 -0.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9594 -0.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8736 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8736 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2168 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2168 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5600 -1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5600 -1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6667 -1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6667 -1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2972 -0.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2972 -0.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0066 -1.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0066 -1.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3421 -1.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3421 -1.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8294 -1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8294 -1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1168 -1.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1168 -1.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8198 -0.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8198 -0.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4966 -0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4966 -0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5117 -0.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5117 -0.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3380 0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3380 0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1245 1.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1245 1.7404 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 |
| − | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 23 28 1 0 0 0 0 | + | 23 28 1 0 0 0 0 |
| − | 24 20 1 0 0 0 0 | + | 24 20 1 0 0 0 0 |
| − | 29 30 1 1 0 0 0 | + | 29 30 1 1 0 0 0 |
| − | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
| − | 32 31 1 1 0 0 0 | + | 32 31 1 1 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 29 1 0 0 0 0 | + | 34 29 1 0 0 0 0 |
| − | 29 35 1 0 0 0 0 | + | 29 35 1 0 0 0 0 |
| − | 30 36 1 0 0 0 0 | + | 30 36 1 0 0 0 0 |
| − | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
| − | 32 2 1 0 0 0 0 | + | 32 2 1 0 0 0 0 |
| − | 22 38 1 0 0 0 0 | + | 22 38 1 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 34 39 1 0 0 0 0 | + | 34 39 1 0 0 0 0 |
| − | 26 41 1 0 0 0 0 | + | 26 41 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 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 39 40 | + | M SAL 1 2 39 40 |
| − | M SBL 1 1 44 | + | M SBL 1 1 44 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 44 0.4900 -0.4900 | + | M SBV 1 44 0.4900 -0.4900 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 41 42 | + | M SAL 2 2 41 42 |
| − | M SBL 2 1 45 | + | M SBL 2 1 45 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SBV 2 45 0.4343 -0.4343 | + | M SBV 2 45 0.4343 -0.4343 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FAADS0005 | + | ID FL3FAADS0005 |
| − | FORMULA C27H30O15 | + | FORMULA C27H30O15 |
| − | EXACTMASS 594.15847029 | + | EXACTMASS 594.15847029 |
| − | AVERAGEMASS 594.5181 | + | AVERAGEMASS 594.5181 |
| − | SMILES c(c1)(ccc(C(=C5)Oc(c2)c(C5=O)c(c(C(C(O)4)OC(C(O)C(O)4)CO)c2OC(C3O)OC(C(O)C3O)CO)O)c1)O | + | SMILES c(c1)(ccc(C(=C5)Oc(c2)c(C5=O)c(c(C(C(O)4)OC(C(O)C(O)4)CO)c2OC(C3O)OC(C(O)C3O)CO)O)c1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
-1.1203 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4117 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2970 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2970 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4117 0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0056 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7142 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7142 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0056 0.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0056 -1.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4117 -1.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5801 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3269 0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0736 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0736 1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3269 1.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5801 1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8198 1.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8286 0.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7708 0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1139 -0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4571 0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5639 0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1945 0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9037 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7708 1.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9594 -0.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2168 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 -1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 -1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 -0.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 -1.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3421 -1.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8294 -1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1168 -1.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8198 -0.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 -0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5117 -0.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3380 0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1245 1.7404 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
1 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
23 28 1 0 0 0 0
24 20 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 2 1 0 0 0 0
22 38 1 0 0 0 0
39 40 1 0 0 0 0
34 39 1 0 0 0 0
26 41 1 0 0 0 0
41 42 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 44
M SMT 1 ^CH2OH
M SBV 1 44 0.4900 -0.4900
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 45
M SMT 2 CH2OH
M SBV 2 45 0.4343 -0.4343
S SKP 5
ID FL3FAADS0005
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES c(c1)(ccc(C(=C5)Oc(c2)c(C5=O)c(c(C(C(O)4)OC(C(O)C(O)4)CO)c2OC(C3O)OC(C(O)C3O)CO)O)c1)O
M END
