Mol:FL2FQUNM0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 -2.3202 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -0.0738 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6513 0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 -0.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 0.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 1.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 0.8167 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 1 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 1 0 0 0 0 16 11 2 0 0 0 0 7 17 2 0 0 0 0 3 18 1 0 0 0 0 12 19 2 0 0 0 0 15 20 2 0 0 0 0 6 21 1 0 0 0 0 2 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 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 2.1618 1.2292 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 -2.6775 0.5449 S SKP 8 ID FL2FQUNM0002 KNApSAcK_ID C00008366 NAME Scaberin CAS_RN 41093-66-7 FORMULA C19H18O7 EXACTMASS 358.10525293 AVERAGEMASS 358.34202000000005 SMILES c(c(C(O2)CC(c(c3O)c2c(c(c3C)OC)C)=O)1)(=O)cc(OC)c(=O)c1 M END