Mol:FL5FEANS0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 25 27 0 0 0 0 0 0 0 0999 V2000 -2.0463 0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 -0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 -0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 -0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 -1.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 0.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -1.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 -0.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 1.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 -0.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.4595 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 7 17 2 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 24 25 M SBL 3 1 26 M SMT 3 OCH3 M SVB 3 26 0.0984 -0.6656 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SBL 2 1 24 M SMT 2 OCH3 M SVB 2 24 2.0463 1.3256 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 22 M SMT 1 OCH3 M SVB 1 22 -2.7607 -0.3356 S SKP 8 ID FL5FEANS0002 KNApSAcK_ID C00001096 NAME Santin CAS_RN 27782-63-4 FORMULA C18H16O7 EXACTMASS 344.089602866 AVERAGEMASS 344.31543999999997 SMILES c(c3OC)(O)cc(O1)c(c3O)C(C(=C1c(c2)ccc(OC)c2)OC)=O M END
</pre>