Mol:FL5FCCGSS001
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 47 50 0 0 0 0 0 0 0 0999 V2000 | + | 47 50 0 0 0 0 0 0 0 0999 V2000 |
− | -3.1279 -1.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1279 -1.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1279 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1279 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3895 -2.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3895 -2.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6510 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6510 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6510 -1.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6510 -1.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3895 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3895 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9126 -2.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9126 -2.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1741 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1741 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1741 -1.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1741 -1.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9126 -0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9126 -0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9126 -3.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9126 -3.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6114 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6114 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3639 -1.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3639 -1.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1166 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1166 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1166 0.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1166 0.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3639 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3639 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6114 0.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6114 0.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2696 -2.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2696 -2.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4743 -2.4669 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4743 -2.4669 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4743 -1.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4743 -1.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6811 -2.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6811 -2.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4743 -3.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4743 -3.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0295 3.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0295 3.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3464 2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3464 2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2472 2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2472 2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5960 1.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5960 1.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7782 2.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7782 2.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1841 2.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1841 2.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6263 3.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6263 3.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6954 3.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6954 3.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1510 1.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1510 1.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3617 1.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3617 1.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5198 0.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5198 0.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7268 0.5901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7268 0.5901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7268 1.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7268 1.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9392 0.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9392 0.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7268 -0.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7268 -0.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3919 -4.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3919 -4.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3919 -3.9105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3919 -3.9105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6494 -3.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6494 -3.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3921 -3.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3921 -3.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1140 -3.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1140 -3.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.8562 -0.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8562 -0.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.5198 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5198 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4404 3.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4404 3.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1041 2.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1041 2.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1041 4.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1041 4.6313 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 |
− | 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 |
− | 4 3 1 0 0 0 0 | + | 4 3 1 0 0 0 0 |
− | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
− | 19 20 2 0 0 0 0 | + | 19 20 2 0 0 0 0 |
− | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
− | 19 22 2 0 0 0 0 | + | 19 22 2 0 0 0 0 |
− | 21 8 1 0 0 0 0 | + | 21 8 1 0 0 0 0 |
− | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
− | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
− | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
− | 28 23 1 0 0 0 0 | + | 28 23 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 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
− | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
− | 16 32 1 0 0 0 0 | + | 16 32 1 0 0 0 0 |
− | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
− | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
− | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
− | 34 37 2 0 0 0 0 | + | 34 37 2 0 0 0 0 |
− | 15 36 1 0 0 0 0 | + | 15 36 1 0 0 0 0 |
− | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
− | 39 40 2 0 0 0 0 | + | 39 40 2 0 0 0 0 |
− | 39 41 1 0 0 0 0 | + | 39 41 1 0 0 0 0 |
− | 39 42 2 0 0 0 0 | + | 39 42 2 0 0 0 0 |
− | 41 3 1 0 0 0 0 | + | 41 3 1 0 0 0 0 |
− | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
− | 1 43 1 0 0 0 0 | + | 1 43 1 0 0 0 0 |
− | 45 46 2 0 0 0 0 | + | 45 46 2 0 0 0 0 |
− | 45 47 1 0 0 0 0 | + | 45 47 1 0 0 0 0 |
− | 28 45 1 0 0 0 0 | + | 28 45 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 47 | + | M SBL 1 1 47 |
− | M SMT 1 ^ OCH3 | + | M SMT 1 ^ OCH3 |
− | M SBV 1 47 0.7283 -0.4205 | + | M SBV 1 47 0.7283 -0.4205 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 3 45 46 47 | + | M SAL 2 3 45 46 47 |
− | M SBL 2 1 50 | + | M SBL 2 1 50 |
− | M SMT 2 COOH | + | M SMT 2 COOH |
− | M SBV 2 50 -0.2563 -0.9061 | + | M SBV 2 50 -0.2563 -0.9061 |
− | S SKP 5 | + | S SKP 5 |
− | ID FL5FCCGSS001 | + | ID FL5FCCGSS001 |
− | FORMULA C22H20O22S3 | + | FORMULA C22H20O22S3 |
− | EXACTMASS 731.960834394 | + | EXACTMASS 731.960834394 |
− | AVERAGEMASS 732.5790000000001 | + | AVERAGEMASS 732.5790000000001 |
− | SMILES C(c43)(C(OS(O)(=O)=O)=C(Oc3cc(OC)cc4OS(O)(=O)=O)c(c1)ccc(c(OC(O2)C(O)C(C(O)C2C(O)=O)O)1)OS(O)(=O)=O)=O | + | SMILES C(c43)(C(OS(O)(=O)=O)=C(Oc3cc(OC)cc4OS(O)(=O)=O)c(c1)ccc(c(OC(O2)C(O)C(C(O)C2C(O)=O)O)1)OS(O)(=O)=O)=O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 47 50 0 0 0 0 0 0 0 0999 V2000 -3.1279 -1.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -2.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -1.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 -2.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -1.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 -0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 -3.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 -1.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 0.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 0.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 -2.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -2.4669 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -1.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 -2.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -3.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 3.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 1.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 2.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 2.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 3.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 3.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 1.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 1.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 0.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 0.5901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 1.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 0.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 -0.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -4.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -3.9105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 -3.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -3.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 -3.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 -0.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 3.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 2.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 4.6313 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 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 4 3 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 21 8 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 16 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 15 36 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 39 42 2 0 0 0 0 41 3 1 0 0 0 0 43 44 1 0 0 0 0 1 43 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 28 45 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 47 M SMT 1 ^ OCH3 M SBV 1 47 0.7283 -0.4205 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 45 46 47 M SBL 2 1 50 M SMT 2 COOH M SBV 2 50 -0.2563 -0.9061 S SKP 5 ID FL5FCCGSS001 FORMULA C22H20O22S3 EXACTMASS 731.960834394 AVERAGEMASS 732.5790000000001 SMILES C(c43)(C(OS(O)(=O)=O)=C(Oc3cc(OC)cc4OS(O)(=O)=O)c(c1)ccc(c(OC(O2)C(O)C(C(O)C2C(O)=O)O)1)OS(O)(=O)=O)=O M END