Mol:FL3FADCS0011
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 43 47 0 0 0 0 0 0 0 0999 V2000 | + | 43 47 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1154 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1154 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1154 -0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1154 -0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4007 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4007 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6859 -0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6859 -0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6859 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6859 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4007 1.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4007 1.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0289 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0289 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7436 -0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7436 -0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7436 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7436 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0289 1.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0289 1.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0289 -1.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0289 -1.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8299 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8299 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4007 -1.2422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4007 -1.2422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5377 1.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5377 1.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2908 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2908 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0440 1.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0440 1.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0440 2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0440 2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2908 2.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2908 2.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5377 2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5377 2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7968 2.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7968 2.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3811 0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3811 0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9363 -0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9363 -0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2956 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2956 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6279 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6279 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1267 0.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1267 0.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7811 -0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7811 -0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.9725 -0.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9725 -0.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6317 -0.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6317 -0.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6591 -0.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6591 -0.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8980 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8980 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2324 -1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2324 -1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5892 -1.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5892 -1.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9422 -1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9422 -1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6076 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6076 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2509 -1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2509 -1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5383 -1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5383 -1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6526 -1.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6526 -1.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9507 -2.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9507 -2.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9003 -2.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9003 -2.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1567 0.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1567 0.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2695 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2695 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3088 0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3088 0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.2695 0.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.2695 0.9726 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 |
| − | 1 12 1 0 0 0 0 | + | 1 12 1 0 0 0 0 |
| − | 3 13 1 0 0 0 0 | + | 3 13 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 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 19 14 1 0 0 0 0 | + | 19 14 1 0 0 0 0 |
| − | 14 9 1 0 0 0 0 | + | 14 9 1 0 0 0 0 |
| − | 17 20 1 0 0 0 0 | + | 17 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 |
| − | 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 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
| − | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
| − | 34 33 1 1 0 0 0 | + | 34 33 1 1 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 30 1 0 0 0 0 | + | 35 30 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 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
| − | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
| − | 34 29 1 0 0 0 0 | + | 34 29 1 0 0 0 0 |
| − | 24 2 1 0 0 0 0 | + | 24 2 1 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 16 40 1 0 0 0 0 | + | 16 40 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 26 42 1 0 0 0 0 | + | 26 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 40 41 | + | M SAL 1 2 40 41 |
| − | M SBL 1 1 45 | + | M SBL 1 1 45 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 45 -1.1127 0.6424 | + | M SBV 1 45 -1.1127 0.6424 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 42 43 | + | M SAL 2 2 42 43 |
| − | M SBL 2 1 47 | + | M SBL 2 1 47 |
| − | M SMT 2 ^ CH2OH | + | M SMT 2 ^ CH2OH |
| − | M SBV 2 47 0.5278 -0.5985 | + | M SBV 2 47 0.5278 -0.5985 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FADCS0011 | + | ID FL3FADCS0011 |
| − | FORMULA C28H32O15 | + | FORMULA C28H32O15 |
| − | EXACTMASS 608.174120354 | + | EXACTMASS 608.174120354 |
| − | AVERAGEMASS 608.54468 | + | AVERAGEMASS 608.54468 |
| − | SMILES OC(C1OC(C2O)C(c(c(O)5)c(O)cc(c45)OC(=CC4=O)c(c3)cc(c(O)c3)OC)OC(C(O)2)CO)C(O)C(C(O1)C)O | + | SMILES OC(C1OC(C2O)C(c(c(O)5)c(O)cc(c45)OC(=CC4=O)c(c3)cc(c(O)c3)OC)OC(C(O)2)CO)C(O)C(C(O1)C)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/
43 47 0 0 0 0 0 0 0 0999 V2000
-2.1154 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1154 -0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4007 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6859 -0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6859 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4007 1.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0289 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7436 -0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7436 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0289 1.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0289 -1.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8299 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4007 -1.2422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5377 1.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2908 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 1.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2908 2.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5377 2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7968 2.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3811 0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9363 -0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6279 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1267 0.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 -0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9725 -0.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6317 -0.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 -0.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2324 -1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5892 -1.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9422 -1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6076 -1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 -1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 -1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6526 -1.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 -2.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9003 -2.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 0.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2695 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3088 0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2695 0.9726 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
1 12 1 0 0 0 0
3 13 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 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
14 9 1 0 0 0 0
17 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
22 28 1 0 0 0 0
23 29 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 29 1 0 0 0 0
24 2 1 0 0 0 0
40 41 1 0 0 0 0
16 40 1 0 0 0 0
42 43 1 0 0 0 0
26 42 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 45
M SMT 1 OCH3
M SBV 1 45 -1.1127 0.6424
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 42 43
M SBL 2 1 47
M SMT 2 ^ CH2OH
M SBV 2 47 0.5278 -0.5985
S SKP 5
ID FL3FADCS0011
FORMULA C28H32O15
EXACTMASS 608.174120354
AVERAGEMASS 608.54468
SMILES OC(C1OC(C2O)C(c(c(O)5)c(O)cc(c45)OC(=CC4=O)c(c3)cc(c(O)c3)OC)OC(C(O)2)CO)C(O)C(C(O1)C)O
M END
