Mol:FL3FCBCS0003
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 40 44 0 0 0 0 0 0 0 0999 V2000 | + | 40 44 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1198 -0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1198 -0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1198 -1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1198 -1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4053 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4053 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6908 -1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6908 -1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6908 -0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6908 -0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4053 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4053 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0236 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0236 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7381 -1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7381 -1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7381 -0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7381 -0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0236 -0.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0236 -0.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0236 -2.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0236 -2.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5318 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5318 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2847 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2847 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0375 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0375 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0375 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0375 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2847 1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2847 1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5318 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5318 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2610 2.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2610 2.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0387 1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0387 1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7088 1.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7088 1.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6999 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6999 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1049 0.9002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1049 0.9002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4966 1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4966 1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4703 2.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4703 2.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0408 2.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0408 2.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1522 0.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1522 0.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4053 -2.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4053 -2.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5869 -1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5869 -1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1101 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1101 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4237 -1.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4237 -1.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7614 -1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7614 -1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2426 -1.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2426 -1.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8433 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8433 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5329 -0.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5329 -0.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7075 -2.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7075 -2.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9053 -2.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9053 -2.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7900 1.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7900 1.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.7075 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7075 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5359 -0.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5359 -0.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1779 0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1779 0.9545 0.0000 C 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 |
| − | 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 |
| − | 12 9 1 0 0 0 0 | + | 12 9 1 0 0 0 0 |
| − | 18 19 1 1 0 0 0 | + | 18 19 1 1 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 21 20 1 1 0 0 0 | + | 21 20 1 1 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 18 24 1 0 0 0 0 | + | 18 24 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 1 0 0 0 0 |
| − | 3 27 1 0 0 0 0 | + | 3 27 1 0 0 0 0 |
| − | 28 29 1 1 0 0 0 | + | 28 29 1 1 0 0 0 |
| − | 29 30 1 1 0 0 0 | + | 29 30 1 1 0 0 0 |
| − | 31 30 1 1 0 0 0 | + | 31 30 1 1 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 28 1 0 0 0 0 | + | 33 28 1 0 0 0 0 |
| − | 28 34 1 0 0 0 0 | + | 28 34 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 2 1 0 0 0 0 | + | 31 2 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 15 37 1 0 0 0 0 | + | 15 37 1 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 1 39 1 0 0 0 0 | + | 1 39 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 37 38 | + | M SAL 1 2 37 38 |
| − | M SBL 1 1 42 | + | M SBL 1 1 42 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 42 -0.7525 -0.4345 | + | M SBV 1 42 -0.7525 -0.4345 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 39 40 | + | M SAL 2 2 39 40 |
| − | M SBL 2 1 44 | + | M SBL 2 1 44 |
| − | M SMT 2 ^ OCH3 | + | M SMT 2 ^ OCH3 |
| − | M SBV 2 44 0.4161 -0.5665 | + | M SBV 2 44 0.4161 -0.5665 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FCBCS0003 | + | ID FL3FCBCS0003 |
| − | FORMULA C27H30O13 | + | FORMULA C27H30O13 |
| − | EXACTMASS 562.168641046 | + | EXACTMASS 562.168641046 |
| − | AVERAGEMASS 562.5193 | + | AVERAGEMASS 562.5193 |
| − | SMILES C(O1)C(C(C(O)C1c(c5O)c(OC)c(c(c54)OC(=CC(=O)4)c(c3)ccc(c3)OC)C(O2)C(O)C(C(O)C2)O)O)O | + | SMILES C(O1)C(C(C(O)C1c(c5O)c(OC)c(c(c54)OC(=CC(=O)4)c(c3)ccc(c3)OC)C(O2)C(O)C(C(O)C2)O)O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
40 44 0 0 0 0 0 0 0 0999 V2000
-2.1198 -0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1198 -1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 -1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 -0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 -1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 -0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 -0.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 -2.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2847 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0375 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0375 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2847 1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2610 2.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0387 1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7088 1.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 0.9002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4966 1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4703 2.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 2.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1522 0.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 -2.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5869 -1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4237 -1.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 -1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2426 -1.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8433 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5329 -0.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7075 -2.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9053 -2.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 1.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7075 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5359 -0.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1779 0.9545 0.0000 C 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
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
12 9 1 0 0 0 0
18 19 1 1 0 0 0
19 20 1 1 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 18 1 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
6 21 1 0 0 0 0
3 27 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 1 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 28 1 0 0 0 0
28 34 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 2 1 0 0 0 0
37 38 1 0 0 0 0
15 37 1 0 0 0 0
39 40 1 0 0 0 0
1 39 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 37 38
M SBL 1 1 42
M SMT 1 OCH3
M SBV 1 42 -0.7525 -0.4345
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 39 40
M SBL 2 1 44
M SMT 2 ^ OCH3
M SBV 2 44 0.4161 -0.5665
S SKP 5
ID FL3FCBCS0003
FORMULA C27H30O13
EXACTMASS 562.168641046
AVERAGEMASS 562.5193
SMILES C(O1)C(C(C(O)C1c(c5O)c(OC)c(c(c54)OC(=CC(=O)4)c(c3)ccc(c3)OC)C(O2)C(O)C(C(O)C2)O)O)O
M END
