Mol:FL1CALNI0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 34 0 0 0 0 0 0 0 0999 V2000 1.9485 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 -0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -0.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 -0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 -1.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 0.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -1.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -1.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 1.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -0.0560 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 8 1 0 0 0 0 10 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 10 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 5 21 1 0 0 0 0 3 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 14 30 1 0 0 0 0 27 31 1 0 0 0 0 12 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 33 M SMT 1 OCH3 M SBV 1 33 -7.9724 2.3901 S SKP 8 ID FL1CALNI0003 KNApSAcK_ID C00007149 NAME Kuraridinol CAS_RN 52482-98-1 FORMULA C26H32O7 EXACTMASS 456.214803378 AVERAGEMASS 456.52807999999993 SMILES Oc(c1)c(C=CC(=O)c(c(OC)2)c(O)c(CC(CCC(C)(C)O)C(C)=C)c(O)c2)ccc(O)1 M END