Mol:FL3FADGS0011
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 |
− | 0.2415 0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2415 0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2415 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2415 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6926 0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6926 0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1436 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1436 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1436 0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1436 0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6926 1.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6926 1.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5947 0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5947 0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0458 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0458 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0458 0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0458 0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5947 1.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5947 1.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7664 -0.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7664 -0.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4967 1.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4967 1.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9564 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9564 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4161 1.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4161 1.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4161 1.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4161 1.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9564 1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9564 1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4967 1.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4967 1.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6926 -0.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6926 -0.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.4161 1.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4161 1.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2086 1.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2086 1.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9693 0.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.9693 0.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -2.4537 0.0103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4537 0.0103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.7112 0.2991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.7112 0.2991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.9947 0.3068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.9947 0.3068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.5154 0.8276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5154 0.8276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2738 0.5552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.2738 0.5552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -3.5458 0.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5458 0.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7382 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7382 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0238 -0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0238 -0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7620 -3.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7620 -3.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7061 -2.1163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -1.7061 -2.1163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -0.8533 -2.1588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.8533 -2.1588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.5973 -1.4044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.5973 -1.4044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.1427 -0.8509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.1427 -0.8509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.8762 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8762 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1551 -1.6708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.1551 -1.6708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -0.3226 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3226 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2232 -1.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2232 -1.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6924 -1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6924 -1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5143 -1.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5143 -1.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1862 2.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1862 2.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5746 3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5746 3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8829 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8829 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9548 1.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9548 1.9839 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 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
− | 1 20 1 0 0 0 0 | + | 1 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 |
− | 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 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 36 31 1 0 0 0 0 | + | 36 31 1 0 0 0 0 |
− | 32 37 1 0 0 0 0 | + | 32 37 1 0 0 0 0 |
− | 33 38 1 0 0 0 0 | + | 33 38 1 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | 34 29 1 0 0 0 0 | + | 34 29 1 0 0 0 0 |
− | 24 20 1 0 0 0 0 | + | 24 20 1 0 0 0 0 |
− | 36 39 1 0 0 0 0 | + | 36 39 1 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | 16 41 1 0 0 0 0 | + | 16 41 1 0 0 0 0 |
− | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
− | 26 43 1 0 0 0 0 | + | 26 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 -2.5694 1.3626 | + | M SVB 3 47 -2.5694 1.3626 |
− | 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 -2.8943 -0.8888 | + | M SVB 2 43 -2.8943 -0.8888 |
− | 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 3.1862 2.5181 | + | M SVB 1 45 3.1862 2.5181 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL3FADGS0011 | + | ID FL3FADGS0011 |
− | KNApSAcK_ID C00004345 | + | KNApSAcK_ID C00004345 |
− | NAME Luteolin 3'-methyl ether 7-allosyl-(1->2)-glucoside | + | NAME Luteolin 3'-methyl ether 7-allosyl-(1->2)-glucoside |
− | CAS_RN 84323-22-8 | + | CAS_RN 84323-22-8 |
− | FORMULA C28H32O16 | + | FORMULA C28H32O16 |
− | EXACTMASS 624.1690349759999 | + | EXACTMASS 624.1690349759999 |
− | AVERAGEMASS 624.54408 | + | AVERAGEMASS 624.54408 |
− | SMILES c(c1)c(C(O5)=CC(=O)c(c54)c(cc(c4)O[C@H](O3)[C@H]([C@H]([C@H](C3CO)O)O)O[C@@H]([C@H]2O)OC([C@@H]([C@@H]2O)O)CO)O)cc(c1O)OC | + | SMILES c(c1)c(C(O5)=CC(=O)c(c54)c(cc(c4)O[C@H](O3)[C@H]([C@H]([C@H](C3CO)O)O)O[C@@H]([C@H]2O)OC([C@@H]([C@@H]2O)O)CO)O)cc(c1O)OC |
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 0.2415 0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 1.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 1.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 -0.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 1.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 1.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 1.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 1.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 -0.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 1.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 1.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 0.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4537 0.0103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7112 0.2991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9947 0.3068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5154 0.8276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 0.5552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5458 0.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 -0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -3.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 -2.1163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8533 -2.1588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5973 -1.4044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1427 -0.8509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8762 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1551 -1.6708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3226 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -1.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 -1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -1.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 2.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 1.9839 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 15 1 0 0 0 0 1 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 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 36 1 0 0 0 0 36 31 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 30 31 1 0 0 0 0 34 29 1 0 0 0 0 24 20 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 16 41 1 0 0 0 0 41 42 1 0 0 0 0 26 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 -2.5694 1.3626 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 -2.8943 -0.8888 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 3.1862 2.5181 S SKP 8 ID FL3FADGS0011 KNApSAcK_ID C00004345 NAME Luteolin 3'-methyl ether 7-allosyl-(1->2)-glucoside CAS_RN 84323-22-8 FORMULA C28H32O16 EXACTMASS 624.1690349759999 AVERAGEMASS 624.54408 SMILES c(c1)c(C(O5)=CC(=O)c(c54)c(cc(c4)O[C@H](O3)[C@H]([C@H]([C@H](C3CO)O)O)O[C@@H]([C@H]2O)OC([C@@H]([C@@H]2O)O)CO)O)cc(c1O)OC M END