Mol:FL1CA9NM0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 21 22 0 0 0 0 0 0 0 0999 V2000 -2.0511 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 -0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 -0.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 -1.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 -1.2845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 0.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 1.8059 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 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 6 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 21 M SMT 1 OCH3 M SVB 1 21 -2.4083 0.9399 S SKP 8 ID FL1CA9NM0002 KNApSAcK_ID C00007041 NAME Triangularin CAS_RN 67777-33-7 FORMULA C17H16O4 EXACTMASS 284.104859 AVERAGEMASS 284.30654 SMILES COc(c1)c(C)c(O)c(C(=O)C=Cc(c2)cccc2)c(O)1 M END