Mol:FL3FACGS0010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -0.7110 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 -1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 0.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 -2.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 0.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -2.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 2.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 1.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1051 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 0.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7685 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6258 0.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 -0.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 -0.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 1.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 2.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 0.0665 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 18 1 1 0 0 0 0 3 19 1 0 0 0 0 16 20 1 0 0 0 0 15 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 25 18 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 27 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 31 32 33 M SBL 1 1 36 M SMT 1 ^ COOH M SBV 1 36 0.4295 -0.9450 S SKP 5 ID FL3FACGS0010 FORMULA C21H18O12 EXACTMASS 462.07982604 AVERAGEMASS 462.36042 SMILES C(C(Oc(c4)cc(c(c4O)3)OC(=CC(=O)3)c(c2)cc(c(O)c2)O)1)(O)C(O)C(C(C(O)=O)O1)O M END