Mol:FL5FEAGS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -3.1496 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 -1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1987 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1987 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 0.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -1.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 1.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 -1.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8113 1.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 0.1676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 0.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 -1.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 -1.8203 0.0000 C 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 8 19 1 0 0 0 0 20 15 1 0 0 0 0 2 21 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 27 22 1 1 0 0 0 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 26 20 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 OCH3 M SBV 1 35 -8.9444 3.2270 S SKP 8 ID FL5FEAGS0005 KNApSAcK_ID C00005314 NAME Vogelin CAS_RN 35286-53-4 FORMULA C22H22O11 EXACTMASS 462.116211546 AVERAGEMASS 462.40348000000006 SMILES Oc(c(OC)1)c(cc(O2)c1C(C(=C2c(c4)ccc(c4)OC(C3O)OC(C(O)C3O)C)O)=O)O M END