Mol:FL5FAJNM0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 25 27 0 0 0 0 0 0 0 0999 V2000 -2.3202 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 -1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 -0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 0.7145 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 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 8 18 1 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 26 M SMT 1 OCH3 M SBV 1 26 -6.3693 3.6782 S SKP 8 ID FL5FAJNM0001 KNApSAcK_ID C00004909 NAME Dumosol CAS_RN 69935-13-3 FORMULA C17H14O8 EXACTMASS 346.068867424 AVERAGEMASS 346.28826 SMILES COc(c(O)3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c(C)2)1 M END