Mol:FL2FECNS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 -2.3202 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -0.1713 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6513 0.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 -1.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 -1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 -1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 1.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 0.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 1.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 0.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 0.8044 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 0 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 7 17 2 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 1 23 1 0 0 0 0 23 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 25 26 M SBL 4 1 27 M SMT 4 OCH3 M SVB 4 27 2.1618 1.1317 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 23 24 M SBL 3 1 25 M SMT 3 OCH3 M SVB 3 25 -2.6775 0.4474 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 21 22 M SBL 2 1 23 M SMT 2 OCH3 M SVB 2 23 1.3115 1.7079 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 21 M SMT 1 OCH3 M SVB 1 21 -2.2003 -1.2954 S SKP 8 ID FL2FECNS0003 KNApSAcK_ID C00008310 NAME Agestricin C CAS_RN 85563-75-3 FORMULA C19H20O7 EXACTMASS 360.120902994 AVERAGEMASS 360.3579 SMILES O(C(c(c3)cc(OC)c(OC)c3)2)c(c(C(=O)C2)1)cc(c(c1OC)O)OC M END