Mol:FL3FAIGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -0.7159 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 0.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 1.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 -0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3247 1.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 -1.2979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1396 -1.8787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4586 -1.4654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7543 -1.3333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3575 -0.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0571 -1.3108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2756 -1.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 -2.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 -2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6172 3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 -0.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3247 0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 -0.2466 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 3 18 1 0 0 0 0 15 19 1 0 0 0 0 20 1 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 24 18 1 0 0 0 0 16 30 1 0 0 0 0 30 31 1 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 14 34 1 0 0 0 0 34 35 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 35 M SMT 3 CH2OH M SVB 3 35 -2.355 -0.5489 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 2.5611 0.5471 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 OCH3 M SVB 1 33 2.2288 2.0948 S SKP 8 ID FL3FAIGS0003 KNApSAcK_ID C00004461 NAME Tricin 5-glucoside CAS_RN 32769-00-9 FORMULA C23H24O12 EXACTMASS 492.126776232 AVERAGEMASS 492.42946 SMILES O[C@@H]([C@H]4O)[C@@H](OC(CO)[C@@H]4O)Oc(c3)c(c(cc3O)1)C(=O)C=C(c(c2)cc(c(c(OC)2)O)OC)O1 M END