Mol:FL1CALNI0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 32 33 0 0 0 0 0 0 0 0999 V2000 1.9485 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -1.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 -1.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 0.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 0.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -1.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 1.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 0.0872 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 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 10 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 5 21 1 0 0 0 0 3 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 14 30 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 32 M SMT 1 OCH3 M SBV 1 32 -7.9724 2.5333 S SKP 8 ID FL1CALNI0002 KNApSAcK_ID C00007148 NAME Kuraridin CAS_RN 34981-25-4 FORMULA C26H30O6 EXACTMASS 438.204238692 AVERAGEMASS 438.51279999999997 SMILES Oc(c1)c(C=CC(c(c2O)c(OC)cc(O)c(CC(C(C)=C)CC=C(C)C)2)=O)ccc(O)1 M END
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