Mol:FLIA4CNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 29 0 0 0 0 0 0 0 0999 V2000 -2.7560 -0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3942 0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 -0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 1.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5061 1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0324 1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 2.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9996 2.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 3.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 3.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2445 3.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1846 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 1.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 3.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 4.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 -1.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4806 -2.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 -0.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -0.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9671 -0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9545 -0.5289 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 8 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 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 14 1 0 0 0 0 1 21 1 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 25 26 M SBL 3 1 28 M SMT 3 OCH3 M SVB 3 28 -1.049 1.8157 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 23 24 M SBL 2 1 26 M SMT 2 OCH3 M SVB 2 26 -2.5979 0.3706 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 24 M SMT 1 OCH3 M SVB 1 24 -2.2406 1.5402 S SKP 8 ID FLIA4CNS0001 KNApSAcK_ID C00009424 NAME Petalostetin CAS_RN 71339-42-9 FORMULA C19H16O7 EXACTMASS 356.089602866 AVERAGEMASS 356.32614 SMILES c(c41)(OCO4)ccc(C(C2=O)=COc(c3OC)c(cc(c3OC)OC)2)c1 M END
