Mol:FL1DAANN0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 30 33 0 0 0 0 0 0 0 0999 V2000 -1.9137 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 -1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 -0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 -1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9404 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9404 -0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -1.9670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 -1.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 -0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 1.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -0.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 0.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -0.0782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 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 11 2 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 10 1 0 0 0 0 7 16 2 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 19 6 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 19 1 0 0 0 0 27 29 2 0 0 0 0 13 30 1 0 0 0 0 S SKP 8 ID FL1DAANN0001 KNApSAcK_ID C00007969 NAME Calomelanol B CAS_RN 137319-45-0 FORMULA C24H20O6 EXACTMASS 404.125988372 AVERAGEMASS 404.412 SMILES C(CC(c(c32)c(cc(c(C(c(c4)cccc4)CC(=O)O3)2)O)O)=O)c(c1)ccc(O)c1 M END
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