Mol:FL5FEAGS0025
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 36 40 0 0 0 0 0 0 0 0999 V2000 0.0784 0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 1.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 0.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7794 0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7794 -0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 -0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 -0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -1.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 -1.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9928 0.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4778 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9928 -0.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 1.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 1.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 0.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1852 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 0.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 1.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 1.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 0.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 -0.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 -1.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 -1.8520 0.0000 C 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 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 9 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 10 1 0 0 0 0 11 17 2 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 15 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 22 30 1 0 0 0 0 5 31 1 0 0 0 0 23 31 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 25 32 1 0 0 0 0 35 36 1 0 0 0 0 12 35 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 32 33 34 M SBL 1 1 38 M SMT 1 COOH M SBV 1 38 -0.9209 0.1232 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 35 36 M SBL 2 1 40 M SMT 2 OCH3 M SBV 2 40 -0.6706 0.3872 S SKP 5 ID FL5FEAGS0025 FORMULA C23H20O13 EXACTMASS 504.090390726 AVERAGEMASS 504.3971 SMILES O=C(C=3OC)c(c(O)1)c(OC(c(c4)ccc(OC(O5)C(O)C(C(O)C5C(O)=O)O)c4)3)cc(O2)c(OC2)1 M END