Mol:FL5FACGSS002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 38 41 0 0 0 0 0 0 0 0999 V2000 -3.1053 0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 -0.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 -1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -0.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 -1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 -0.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 -1.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 0.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 1.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 -1.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 -1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 -1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -1.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 -2.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 -2.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 -2.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 -1.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 -1.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 -2.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 1.7998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 -1.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 0.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 2.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 3.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 3.3474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 3.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 3.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8012 -3.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -2.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -3.9825 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 19 20 1 0 0 0 0 20 21 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 20 18 1 0 0 0 0 18 8 1 0 0 0 0 22 21 1 1 0 0 0 15 28 1 0 0 0 0 3 29 1 0 0 0 0 1 30 1 0 0 0 0 16 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 31 33 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 22 36 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 36 37 38 M SBL 1 1 41 M SMT 1 COOH M SBV 1 41 -0.8172 0.5228 S SKP 5 ID FL5FACGSS002 FORMULA C21H18O16S EXACTMASS 558.031555218 AVERAGEMASS 558.42402 SMILES C(C(C(O)=O)1)(O)C(C(C(OC(=C3c(c4)cc(c(c4)O)OS(O)(=O)=O)C(=O)c(c(O3)2)c(cc(O)c2)O)O1)O)O M END
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