Mol:FL4DACNN0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 39 0 0 0 0 0 0 0 0999 V2000 -1.8631 -1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 -2.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 -1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 -0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -2.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 -1.8915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2204 -1.2900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3005 -0.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -2.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 -2.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -0.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 -1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 -0.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 -0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 -0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -2.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3699 -0.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 0.6037 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3566 0.0531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3006 1.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 1.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 2.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 -0.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 2.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 2.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 -0.2720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 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 4 1 0 0 0 0 7 11 2 0 0 0 0 2 12 1 0 0 0 0 9 13 1 6 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 8 19 1 1 0 0 0 6 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 18 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 27 30 1 0 0 0 0 16 31 1 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 23 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 38 M SMT 2 CH2OH M SVB 2 38 -0.4459 0.3591 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 36 M SMT 1 OCH3 M SVB 1 36 0.7691 2.7931 S SKP 8 ID FL4DACNN0004 KNApSAcK_ID C00008663 NAME Isosilychristin CAS_RN 77182-66-2 FORMULA C25H22O10 EXACTMASS 482.121296924 AVERAGEMASS 482.43618000000004 SMILES c(C2=O)(c1O)c(O[C@H](c(c5)c(C3CO)c(c(O)c5)OC3c(c4)ccc(O)c(OC)4)[C@H]2O)cc(c1)O M END