Mol:FL5FAEGL0002
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 |
| − | -3.1811 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1811 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1811 -0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1811 -0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4666 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4666 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7521 -0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7521 -0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7521 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7521 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4666 1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4666 1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0377 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0377 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3232 -0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3232 -0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3232 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3232 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0377 1.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0377 1.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0377 -1.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0377 -1.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3910 1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3910 1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1192 0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1192 0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8473 1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8473 1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8473 1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8473 1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1192 2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1192 2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3910 1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3910 1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8953 1.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8953 1.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4113 -0.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4113 -0.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4666 -1.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4666 -1.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2318 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2318 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8007 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8007 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6298 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6298 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4640 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4640 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8953 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8953 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0660 -2.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0660 -2.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4311 -1.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4311 -1.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5502 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5502 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1191 -0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1191 -0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9482 -0.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9482 -0.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7824 -0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7824 -0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2136 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2136 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3844 -0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3844 -0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7716 -0.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7716 -0.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9129 0.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9129 0.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8721 -0.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8721 -0.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4917 -0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4917 -0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8214 -1.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8214 -1.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2631 -2.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2631 -2.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2336 -2.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2336 -2.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4640 -3.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4640 -3.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1192 3.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1192 3.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6615 2.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6615 2.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5790 1.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5790 1.9273 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 |
| − | 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 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 |
| − | 28 29 1 0 0 0 0 | + | 28 29 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 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 |
| − | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
| − | 32 36 1 0 0 0 0 | + | 32 36 1 0 0 0 0 |
| − | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
| − | 25 38 1 0 0 0 0 | + | 25 38 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 22 39 1 0 0 0 0 | + | 22 39 1 0 0 0 0 |
| − | 23 40 1 0 0 0 0 | + | 23 40 1 0 0 0 0 |
| − | 24 41 1 0 0 0 0 | + | 24 41 1 0 0 0 0 |
| − | 29 19 1 0 0 0 0 | + | 29 19 1 0 0 0 0 |
| − | 16 42 1 0 0 0 0 | + | 16 42 1 0 0 0 0 |
| − | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
| − | 15 43 1 0 0 0 0 | + | 15 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 43 44 | + | M SAL 1 2 43 44 |
| − | M SBL 1 1 48 | + | M SBL 1 1 48 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 48 -0.8143 -0.4701 | + | M SBV 1 48 -0.8143 -0.4701 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL5FAEGL0002 | + | ID FL5FAEGL0002 |
| − | FORMULA C28H32O16 | + | FORMULA C28H32O16 |
| − | EXACTMASS 624.1690349759999 | + | EXACTMASS 624.1690349759999 |
| − | AVERAGEMASS 624.54408 | + | AVERAGEMASS 624.54408 |
| − | SMILES C(O1)(c(c5)ccc(c(O)5)OC)=C(OC(O3)C(O)C(O)C(C3COC(O4)C(C(C(O)C(C)4)O)O)O)C(=O)c(c2O)c1cc(O)c2 | + | SMILES C(O1)(c(c5)ccc(c(O)5)OC)=C(OC(O3)C(O)C(O)C(C3COC(O4)C(C(C(O)C(C)4)O)O)O)C(=O)c(c2O)c1cc(O)c2 |
M END | M END | ||
| − | |||
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
-3.1811 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 -0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 -0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0377 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 -0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0377 1.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0377 -1.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3910 1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 0.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3910 1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 1.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4113 -0.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 -1.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2318 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8007 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6298 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4640 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8953 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0660 -2.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4311 -1.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5502 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1191 -0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9482 -0.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7824 -0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3844 -0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7716 -0.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9129 0.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 -0.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 -0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8214 -1.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 -2.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2336 -2.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4640 -3.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 3.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6615 2.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5790 1.9273 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
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
1 18 1 0 0 0 0
8 19 1 0 0 0 0
3 20 1 0 0 0 0
21 22 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 21 1 0 0 0 0
21 27 1 0 0 0 0
28 29 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 28 1 0 0 0 0
28 34 1 0 0 0 0
33 35 1 0 0 0 0
32 36 1 0 0 0 0
31 37 1 0 0 0 0
25 38 1 0 0 0 0
37 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
29 19 1 0 0 0 0
16 42 1 0 0 0 0
43 44 1 0 0 0 0
15 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 43 44
M SBL 1 1 48
M SMT 1 OCH3
M SBV 1 48 -0.8143 -0.4701
S SKP 5
ID FL5FAEGL0002
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES C(O1)(c(c5)ccc(c(O)5)OC)=C(OC(O3)C(O)C(O)C(C3COC(O4)C(C(C(O)C(C)4)O)O)O)C(=O)c(c2O)c1cc(O)c2
M END
