Mol:FL1D1AGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 -1.2014 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 -0.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 -0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 1.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -0.4952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2384 -0.9523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7398 -0.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2201 -0.7641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6083 -0.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1176 -0.5864 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0297 -0.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 -1.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 -1.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3872 0.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 0.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 8 17 2 0 0 0 0 1 18 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 7 22 1 0 0 0 0 14 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 31 M SMT 1 CH2OH M SVB 1 31 -2.3872 0.1407 S SKP 8 ID FL1D1AGS0001 KNApSAcK_ID C00007988 NAME Davidioside CAS_RN 23140-78-5 FORMULA C21H24O9 EXACTMASS 420.14203236599997 AVERAGEMASS 420.40986 SMILES Oc(c3)ccc(c3)CCC(c(c2)c(cc(O)c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)=O M END