Mol:FL5FFAGS0018
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 44 48 0 0 0 0 0 0 0 0999 V2000 | + | 44 48 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.0211 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0211 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0211 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0211 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3066 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3066 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4079 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4079 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4079 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4079 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3066 1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3066 1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1225 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1225 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8370 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8370 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8370 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8370 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1225 1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1225 1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1225 -1.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1225 -1.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7366 1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7366 1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4648 0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4648 0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1931 1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1931 1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1931 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1931 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4648 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4648 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7366 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7366 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3066 -1.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3066 -1.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9725 2.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9725 2.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5605 -0.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5605 -0.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8746 1.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8746 1.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3593 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3593 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8825 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8825 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1960 0.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1960 0.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5335 0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5335 0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0149 1.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0149 1.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6155 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6155 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.9725 0.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9725 0.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6817 0.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6817 0.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5729 0.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5729 0.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3206 -1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3206 -1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0084 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0084 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7902 -1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7902 -1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0084 -0.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0084 -0.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3206 -0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3206 -0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5388 -1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5388 -1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.6041 -1.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6041 -1.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3758 -2.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3758 -2.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8544 -3.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8544 -3.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3319 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3319 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1737 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1737 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5360 2.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5360 2.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3066 1.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3066 1.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2539 3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2539 3.0736 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 |
| − | 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 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
| − | 1 21 1 0 0 0 0 | + | 1 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 |
| − | 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 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 21 1 0 0 0 0 | + | 25 21 1 0 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 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 36 1 1 0 0 0 | + | 35 36 1 1 0 0 0 |
| − | 36 31 1 1 0 0 0 | + | 36 31 1 1 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 31 38 1 0 0 0 0 | + | 31 38 1 0 0 0 0 |
| − | 32 39 1 0 0 0 0 | + | 32 39 1 0 0 0 0 |
| − | 33 40 1 0 0 0 0 | + | 33 40 1 0 0 0 0 |
| − | 35 20 1 0 0 0 0 | + | 35 20 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 27 41 1 0 0 0 0 | + | 27 41 1 0 0 0 0 |
| − | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
| − | 6 43 1 0 0 0 0 | + | 6 43 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 41 42 | + | M SAL 1 2 41 42 |
| − | M SBL 1 1 46 | + | M SBL 1 1 46 |
| − | M SMT 1 ^ CH2OH | + | M SMT 1 ^ CH2OH |
| − | M SBV 1 46 0.5582 -0.5714 | + | M SBV 1 46 0.5582 -0.5714 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 43 44 | + | M SAL 2 2 43 44 |
| − | M SBL 2 1 48 | + | M SBL 2 1 48 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SBV 2 48 0.0000 -0.8178 | + | M SBV 2 48 0.0000 -0.8178 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL5FFAGS0018 | + | ID FL5FFAGS0018 |
| − | FORMULA C28H32O16 | + | FORMULA C28H32O16 |
| − | EXACTMASS 624.1690349759999 | + | EXACTMASS 624.1690349759999 |
| − | AVERAGEMASS 624.54408 | + | AVERAGEMASS 624.54408 |
| − | SMILES C(O5)(C(O)C(O)C(C(C)5)O)OC(=C(c(c4)ccc(c4)O)1)C(=O)c(c3O)c(c(c(c3)OC(C(O)2)OC(CO)C(C2O)O)OC)O1 | + | SMILES C(O5)(C(O)C(O)C(C(C)5)O)OC(=C(c(c4)ccc(c4)O)1)C(=O)c(c3O)c(c(c(c3)OC(C(O)2)OC(CO)C(C2O)O)OC)O1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-1.0211 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0211 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8370 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8370 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -1.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1931 1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1931 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 -1.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9725 2.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5605 -0.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8746 1.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8825 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 0.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5335 0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 1.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6155 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9725 0.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6817 0.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5729 0.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 -1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7902 -1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 -0.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 -0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5388 -1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6041 -1.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3758 -2.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8544 -3.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3319 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1737 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5360 2.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 1.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 3.0736 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
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
9 12 1 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
3 18 1 0 0 0 0
19 15 1 0 0 0 0
20 8 1 0 0 0 0
4 3 1 0 0 0 0
1 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
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 21 1 0 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 35 1 0 0 0 0
35 36 1 1 0 0 0
36 31 1 1 0 0 0
36 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
33 40 1 0 0 0 0
35 20 1 0 0 0 0
41 42 1 0 0 0 0
27 41 1 0 0 0 0
43 44 1 0 0 0 0
6 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 46
M SMT 1 ^ CH2OH
M SBV 1 46 0.5582 -0.5714
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 48
M SMT 2 OCH3
M SBV 2 48 0.0000 -0.8178
S SKP 5
ID FL5FFAGS0018
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES C(O5)(C(O)C(O)C(C(C)5)O)OC(=C(c(c4)ccc(c4)O)1)C(=O)c(c3O)c(c(c(c3)OC(C(O)2)OC(CO)C(C2O)O)OC)O1
M END
