Mol:FL6FA9NI0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 -1.6797 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 -0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -0.5828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0108 -0.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6686 -0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6686 0.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2356 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 2.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 0.0360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 0.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 -1.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -2.1194 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 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 6 0 0 0 11 12 2 0 0 0 0 12 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 11 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 1 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 25 26 M SBL 2 1 27 M SMT 2 OCH3 M SVB 2 27 -1.5598 -1.7069 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 23 24 M SBL 1 1 25 M SMT 1 OCH3 M SVB 1 25 -2.0369 0.036 S SKP 8 ID FL6FA9NI0002 KNApSAcK_ID C00008786 NAME Nitenin CAS_RN 92590-02-8 FORMULA C22H28O4 EXACTMASS 356.19875938399997 AVERAGEMASS 356.45532000000003 SMILES O([C@@H]2c(c3)cccc3)c(c(CCC(C)(C)O)1)c(CC2)c(OC)cc(OC)1 M END