Mol:FLID1CGS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 37 0 0 0 0 0 0 0 0999 V2000 -1.2121 1.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 0.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 1.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -0.1251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6101 0.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6101 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 1.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 -0.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 -1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 -0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3573 0.8261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0110 0.3691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5124 0.5630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9928 0.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3809 0.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 0.7350 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1977 0.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 0.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2268 0.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -1.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 -1.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 1.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 2.1932 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 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 1 1 0 0 0 0 14 12 1 0 0 0 0 16 28 1 0 0 0 0 28 29 1 0 0 0 0 15 30 1 0 0 0 0 30 31 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 32 33 M SBL 3 1 36 M SMT 3 CH2OH M SVB 3 36 -3.0958 1.6515 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 30 31 M SBL 2 1 34 M SMT 2 OCH3 M SVB 2 34 2.2989 -1.239 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 28 29 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 3.4832 -0.9678 S SKP 8 ID FLID1CGS0005 KNApSAcK_ID C00010189 NAME Methylnissolin 3-O-glucoside CAS_RN 94367-42-7 FORMULA C23H26O10 EXACTMASS 462.152597052 AVERAGEMASS 462.44654 SMILES COc(c51)c(ccc(C(C4)C(O5)c(c3)c(O4)cc(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@H](O)[C@@H]2O)1)OC M END