Mol:FL5FBCGL0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -1.4669 -4.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 -4.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 -4.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 -3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -3.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -3.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 -2.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -2.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3453 -2.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3794 -3.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -1.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 -0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 -0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 -1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9209 -5.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -0.8198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7729 -1.4912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5184 -1.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 -1.4912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6561 -0.8198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9106 -1.0328 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4335 -1.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 -0.5671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 -0.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 0.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 -0.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -4.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 -4.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 -2.8390 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 1 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 21 19 1 0 0 0 0 19 8 1 0 0 0 0 23 22 1 1 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 3 31 1 0 0 0 0 31 32 1 0 0 0 0 23 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 33 34 M SBL 2 1 36 M SMT 2 CH2OH M SVB 2 36 2.8517 -1.8391 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 OCH3 M SVB 1 34 -2.6383 -1.2426 S SKP 8 ID FL5FBCGL0001 KNApSAcK_ID C00005499 NAME Azaleatin 3-glucoside CAS_RN 23598-17-6 FORMULA C22H22O12 EXACTMASS 478.111126168 AVERAGEMASS 478.40288000000004 SMILES c(c(C(O3)=C(C(=O)c(c(OC)4)c3cc(c4)O)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)1)cc(c(c1)O)O M END