Mol:FL5FADNSS001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -1.9185 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 0.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 0.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -1.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 -2.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 -1.7216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -1.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 -2.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 -1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1727 2.5883 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 1 18 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 8 19 1 0 0 0 0 15 24 1 0 0 0 0 25 3 1 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 28 M SMT 1 OCH3 M SVB 1 28 1.7228 1.6952 S SKP 8 ID FL5FADNSS001 KNApSAcK_ID C00004968 NAME Persicarin CAS_RN 549-31-5 FORMULA C16H12O10S EXACTMASS 396.015117294 AVERAGEMASS 396.32648000000006 SMILES COc(c(O)3)cc(cc3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(O)c2)1 M END