Mol:FL3FFAGS0012
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 |
− | -0.0401 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0401 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0401 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0401 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4109 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4109 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8620 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8620 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8620 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8620 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4109 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4109 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3131 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3131 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7641 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7641 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7641 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7641 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3131 1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3131 1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4848 -0.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4848 -0.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2150 1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2150 1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6748 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6748 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1345 1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1345 1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1345 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1345 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6748 1.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6748 1.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2150 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2150 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4109 -0.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4109 -0.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5014 1.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5014 1.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2716 1.0155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.2716 1.0155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -2.7560 0.3349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.7560 0.3349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.0135 0.6236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0135 0.6236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.2970 0.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.2970 0.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.8176 1.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8176 1.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5761 0.8797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.5761 0.8797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -3.8481 0.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8481 0.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4679 -0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4679 -0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3260 0.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3260 0.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0644 -2.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0644 -2.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0085 -1.7918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.0085 -1.7918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -1.1556 -1.8344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.1556 -1.8344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.8995 -1.0800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.8995 -1.0800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.4449 -0.5264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.4449 -0.5264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.1785 -0.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1785 -0.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4574 -1.3463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.4574 -1.3463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -0.0790 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0790 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4295 1.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4295 1.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0116 -2.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0116 -2.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1852 1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1852 1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2570 2.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2570 2.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5941 1.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5941 1.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3086 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3086 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2262 -0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2262 -0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1467 -1.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1467 -1.3447 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 |
− | 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 1 1 0 0 0 0 | + | 19 1 1 0 0 0 0 |
− | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
− | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
− | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
− | 20 26 1 0 0 0 0 | + | 20 26 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 |
− | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
− | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
− | 33 32 1 1 0 0 0 | + | 33 32 1 1 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 30 1 0 0 0 0 | + | 35 30 1 0 0 0 0 |
− | 32 36 1 0 0 0 0 | + | 32 36 1 0 0 0 0 |
− | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
− | 33 28 1 0 0 0 0 | + | 33 28 1 0 0 0 0 |
− | 23 19 1 0 0 0 0 | + | 23 19 1 0 0 0 0 |
− | 6 37 1 0 0 0 0 | + | 6 37 1 0 0 0 0 |
− | 31 38 1 0 0 0 0 | + | 31 38 1 0 0 0 0 |
− | 25 39 1 0 0 0 0 | + | 25 39 1 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | 15 41 1 0 0 0 0 | + | 15 41 1 0 0 0 0 |
− | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
− | 35 43 1 0 0 0 0 | + | 35 43 1 0 0 0 0 |
− | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
− | M STY 1 3 SUP | + | M STY 1 3 SUP |
− | M SLB 1 3 3 | + | M SLB 1 3 3 |
− | M SAL 3 2 43 44 | + | M SAL 3 2 43 44 |
− | M SBL 3 1 47 | + | M SBL 3 1 47 |
− | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
− | M SVB 3 47 -3.0175 -0.115 | + | M SVB 3 47 -3.0175 -0.115 |
− | 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 43 | + | M SBL 2 1 43 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 43 -2.8716 1.6872 | + | M SVB 2 43 -2.8716 1.6872 |
− | 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 45 | + | M SBL 1 1 45 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 45 3.5941 1.9261 | + | M SVB 1 45 3.5941 1.9261 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL3FFAGS0012 | + | ID FL3FFAGS0012 |
− | KNApSAcK_ID C00004499 | + | KNApSAcK_ID C00004499 |
− | NAME Isoscutellarein 4'-methyl ether 7-allosyl-(1->2)-glucoside | + | NAME Isoscutellarein 4'-methyl ether 7-allosyl-(1->2)-glucoside |
− | CAS_RN 143061-76-1 | + | CAS_RN 143061-76-1 |
− | FORMULA C28H32O16 | + | FORMULA C28H32O16 |
− | EXACTMASS 624.1690349759999 | + | EXACTMASS 624.1690349759999 |
− | AVERAGEMASS 624.54408 | + | AVERAGEMASS 624.54408 |
− | SMILES O[C@@H](C5CO)[C@@H]([C@@H]([C@@H](O5)O[C@@H]([C@H]1O)[C@H](Oc(c4O)cc(O)c(c42)C(=O)C=C(c(c3)ccc(OC)c3)O2)OC(CO)[C@@H]1O)O)O | + | SMILES O[C@@H](C5CO)[C@@H]([C@@H]([C@@H](O5)O[C@@H]([C@H]1O)[C@H](Oc(c4O)cc(O)c(c42)C(=O)C=C(c(c3)ccc(OC)c3)O2)OC(CO)[C@@H]1O)O)O |
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 -0.0401 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -0.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 1.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -0.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 1.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 1.0155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7560 0.3349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0135 0.6236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2970 0.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8176 1.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 0.8797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8481 0.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 -0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 0.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -2.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 -1.7918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1556 -1.8344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8995 -1.0800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4449 -0.5264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1785 -0.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4574 -1.3463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0790 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4295 1.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -2.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1852 1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 2.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 1.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3086 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 -1.3447 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 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 1 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 1 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 32 36 1 0 0 0 0 29 30 1 0 0 0 0 33 28 1 0 0 0 0 23 19 1 0 0 0 0 6 37 1 0 0 0 0 31 38 1 0 0 0 0 25 39 1 0 0 0 0 39 40 1 0 0 0 0 15 41 1 0 0 0 0 41 42 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 43 44 M SBL 3 1 47 M SMT 3 CH2OH M SVB 3 47 -3.0175 -0.115 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 39 40 M SBL 2 1 43 M SMT 2 CH2OH M SVB 2 43 -2.8716 1.6872 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 41 42 M SBL 1 1 45 M SMT 1 OCH3 M SVB 1 45 3.5941 1.9261 S SKP 8 ID FL3FFAGS0012 KNApSAcK_ID C00004499 NAME Isoscutellarein 4'-methyl ether 7-allosyl-(1->2)-glucoside CAS_RN 143061-76-1 FORMULA C28H32O16 EXACTMASS 624.1690349759999 AVERAGEMASS 624.54408 SMILES O[C@@H](C5CO)[C@@H]([C@@H]([C@@H](O5)O[C@@H]([C@H]1O)[C@H](Oc(c4O)cc(O)c(c42)C(=O)C=C(c(c3)ccc(OC)c3)O2)OC(CO)[C@@H]1O)O)O M END