Mol:FL2FACNN0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 38 0 0 0 0 0 0 0 0999 V2000 -1.8429 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3632 -1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 -1.3981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2802 -1.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 -2.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 -1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 0.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 0.4959 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3025 -0.0677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2301 1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 2.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3632 -0.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 2.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 2.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 -0.4080 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 2 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 4 1 0 0 0 0 11 13 1 1 0 0 0 9 14 2 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 13 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 19 1 0 0 0 0 21 23 1 4 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 26 29 1 0 0 0 0 17 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 22 33 1 4 0 0 0 33 34 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 33 34 M SBL 2 1 37 M SMT 2 CH2OH M SVB 2 37 -0.4923 0.2287 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 35 M SMT 1 OCH3 M SVB 1 35 0.7267 2.8242 S SKP 8 ID FL2FACNN0003 KNApSAcK_ID C00008377 NAME Neosilyhermin A CAS_RN 96291-04-2 FORMULA C25H22O9 EXACTMASS 466.126382302 AVERAGEMASS 466.43678 SMILES C(C(=O)1)[C@H](c(c43)ccc(O)c3OC(c(c5)ccc(O)c(OC)5)C4CO)Oc(c2)c1c(cc2O)O M END