Mol:FL3FACGS0009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -0.5534 -0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 -1.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 -0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 -1.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 -0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 0.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -2.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3608 0.2913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 -2.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 2.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0952 1.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9494 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 -0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 0.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4783 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 0.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5444 -0.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 -0.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 0.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 1.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5349 -0.3923 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 0.6578 -0.5752 S SKP 5 ID FL3FACGS0009 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