Mol:FL1CQUNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 22 23 0 0 0 0 0 0 0 0999 V2000 1.4796 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 -0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 -0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 -1.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -1.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 0.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 -0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 1.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 0.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 0.6588 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 8 1 0 0 0 0 10 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 10 2 0 0 0 0 16 17 1 0 0 0 0 12 18 2 0 0 0 0 15 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 22 M SMT 1 ^OCH3 M SBV 1 22 -8.8850 2.6924 S SKP 8 ID FL1CQUNS0001 KNApSAcK_ID C00007174 NAME Pedicinin CAS_RN 5064-02-8 FORMULA C16H12O6 EXACTMASS 300.063388116 AVERAGEMASS 300.26288 SMILES COc(c(O)1)c(=O)c(O)c(C(=O)C=Cc(c2)cccc2)c(=O)1 M END