Mol:FL5FECGS0021
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -1.9539 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9539 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 -0.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -0.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 1.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -0.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 2.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 -0.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 -0.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 2.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 2.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 -1.8556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2474 -2.2183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0481 -1.5208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2474 -0.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 -0.4563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8185 -1.1538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5889 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 -2.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 -2.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 -1.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 1.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 0.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 0.3261 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 8 18 1 0 0 0 0 3 19 1 0 0 0 0 20 15 1 0 0 0 0 16 21 1 0 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 26 1 0 0 0 0 26 27 1 1 0 0 0 27 22 1 1 0 0 0 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 26 18 1 0 0 0 0 1 32 1 0 0 0 0 32 33 1 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 34 35 M SBL 2 1 37 M SMT 2 OCH3 M SVB 2 37 -2.6683 0.2754 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 OCH3 M SVB 1 35 -2.3111 1.4451 S SKP 8 ID FL5FECGS0021 KNApSAcK_ID C00005665 NAME Eupatolin CAS_RN 29725-50-6 FORMULA C23H24O12 EXACTMASS 492.126776232 AVERAGEMASS 492.42946 SMILES C(=C(c(c4)cc(c(O)c4)O)3)(C(=O)c(c2O)c(O3)cc(c2OC)OC)O[C@@H](O1)[C@@H](O)[C@@H]([C@H](O)C(C)1)O M END