Mol:FL2FAAGM0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.7740 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 0.1513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8949 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -1.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 0.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 0.4409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9792 -0.0133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4837 0.1794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0056 0.1846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3530 0.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 0.3503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7658 0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 -0.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 -0.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0381 0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 1.2520 0.0000 O 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 1 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 18 1 1 0 0 0 0 3 19 1 0 0 0 0 2 20 1 0 0 0 0 14 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 18 25 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 CH2OH M SVB 1 34 -3.0381 0.9999 S SKP 8 ID FL2FAAGM0001 KNApSAcK_ID C00008238 NAME Poriolin CAS_RN 24274-44-0 FORMULA C22H24O10 EXACTMASS 448.136946988 AVERAGEMASS 448.41996000000006 SMILES O=C(c31)CC(c(c4)ccc(c4)O)Oc(cc(c(c(O)3)C)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)1 M END