Mol:FL3FEANCN001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 29 32 0 0 0 0 0 0 0 0999 V2000 -1.5525 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -0.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -0.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 0.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 -1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -0.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 0.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 0.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 0.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 0.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 0.6091 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9272 1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 0.5768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 0.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -1.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -1.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 0.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 0.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2669 -0.5895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 -0.3923 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 9 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 14 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 18 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 7 25 2 0 0 0 0 22 26 1 0 0 0 0 18 27 1 4 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 28 29 M SBL 1 1 31 M SMT 1 OCH3 M SVB 1 31 -2.2669 -0.5895 S SKP 8 ID FL3FEANCN001 KNApSAcK_ID C00002354 NAME Phyllospadine CAS_RN 76540-48-2 FORMULA C21H21NO6 EXACTMASS 383.136887409 AVERAGEMASS 383.39457999999996 SMILES N(C4)(C)C([H])(CC4)c(c31)c(c(c(c(C(=O)C=C(O3)c(c2)ccc(O)c2)1)O)OC)O M END
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