Mol:FLNAA9NP0005
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 30 34 0 0 0 0 0 0 0 0999 V2000 -0.8657 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 0.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 0.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 -0.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 -1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 -1.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 -1.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 -1.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 -1.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 1.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 1.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 0.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 -0.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 -0.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 -0.8537 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 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 5 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 2 18 1 0 0 0 0 18 19 2 0 0 0 0 20 1 1 0 0 0 0 19 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 20 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 24 27 1 1 0 0 0 23 28 1 1 0 0 0 22 29 2 0 0 0 0 10 30 1 0 0 0 0 24 30 1 0 0 0 0 S SKP 8 ID FLNAA9NP0005 KNApSAcK_ID C00010216 NAME Tomentolide A CAS_RN 22562-07-8 FORMULA C25H22O5 EXACTMASS 402.146723814 AVERAGEMASS 402.43918 SMILES O(c41)C(C)(C)C=Cc(c(c2c(O5)c4C(=O)C(C)C5C)OC(=O)C=C2c(c3)cccc3)1 M END
</pre>