Mol:FL2FAAGS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -1.3928 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 0.7174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2761 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 -0.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -1.2823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3606 -1.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8650 -1.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3869 -1.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7344 -1.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 -1.3729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1471 -1.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6854 -2.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 -2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4194 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 -0.4712 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 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 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 7 17 2 0 0 0 0 18 1 1 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 20 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 CH2OH M SVB 1 33 -2.4194 -0.7233 S SKP 8 ID FL2FAAGS0004 KNApSAcK_ID C00008204 NAME Floribundoside CAS_RN 529-41-9 FORMULA C21H22O10 EXACTMASS 434.121296924 AVERAGEMASS 434.39338 SMILES [C@@H]([C@@H]1Oc(c4)c(C(=O)3)c(cc(O)4)OC(C3)c(c2)ccc(O)c2)(O)[C@@H](O)[C@@H](O)C(O1)CO M END