Mol:FL3FEAGS0006
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -0.4984 0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 -0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -1.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 -1.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 0.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 -1.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 0.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 1.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -1.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4495 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 -0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 0.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 -0.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 -0.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0134 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0392 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5005 1.7592 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 15 19 1 0 0 0 0 20 3 1 0 0 0 0 2 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 0.5641 -0.6083 S SKP 5 ID FL3FEAGS0006 FORMULA C21H18O12 EXACTMASS 462.07982604 AVERAGEMASS 462.36042 SMILES C(C(C(O)=O)4)(O)C(C(C(O4)Oc(c1O)cc(O2)c(C(=O)C=C(c(c3)ccc(O)c3)2)c1O)O)O M END
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