Mol:FL1CQUNM0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 22 23 0 0 0 0 0 0 0 0999 V2000 1.4796 0.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 -0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 0.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 -0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 -0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 -0.9718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 0.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 0.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -0.9545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 -0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 0.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 0.9718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 0.9718 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 15 18 1 0 0 0 0 12 19 2 0 0 0 0 15 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 3.0054 S SKP 8 ID FL1CQUNM0003 KNApSAcK_ID C00007173 NAME Ceroptene CAS_RN 56015-03-3 FORMULA C18H18O4 EXACTMASS 298.120509064 AVERAGEMASS 298.33312 SMILES C(C=1C(=O)C=Cc(c2)cccc2)(=O)C=C(C(C1O)(C)C)OC M END