Mol:FL3FAAGS0009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.5047 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 -1.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 1.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 1.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 0.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 -1.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 1.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4602 0.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9542 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 0.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 0.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1440 0.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6557 -0.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0277 -0.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1449 1.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 1.9692 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 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 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 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 15 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 18 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 26 30 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 30 31 32 M SBL 1 1 35 M SMT 1 ^COOH M SBV 1 35 0.5215 -0.6180 S SKP 5 ID FL3FAAGS0009 FORMULA C21H18O11 EXACTMASS 446.084911418 AVERAGEMASS 446.36102 SMILES C(C(Oc(c4)cc(c(c4O)3)OC(=CC(=O)3)c(c2)ccc(O)c2)1)(O)C(O)C(C(C(O)=O)O1)O M END