Mol:FLICALNP0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 26 29 0 0 0 0 0 0 0 0999 V2000 -1.4424 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 0.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3389 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3389 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 -1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 -1.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1233 0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 -1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -0.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6081 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 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 1 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 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 11 2 0 0 0 0 1 2 1 0 0 0 0 14 17 1 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 2 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 12 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 28 M SMT 1 OCH3 M SBV 1 28 -5.8141 4.1672 S SKP 8 ID FLICALNP0001 KNApSAcK_ID C00009731 NAME Neorauflavane CAS_RN 53734-74-0 FORMULA C21H22O5 EXACTMASS 354.146723814 AVERAGEMASS 354.39638 SMILES c(c1)(C(C4)Cc(c(O4)2)c(c(C=3)c(OC(C3)(C)C)c2)OC)c(O)cc(O)c1 M END
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