Mol:FL7AACGL0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -2.7097 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 -0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 -0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 -0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 0.4859 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.2077 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 1.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 1.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 1.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -0.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 -0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -1.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 -0.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 -0.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 -1.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 1.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -1.3639 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 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 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 8 17 1 0 0 0 0 18 19 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 18 1 0 0 0 0 19 17 1 0 0 0 0 18 24 1 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 14 29 1 0 0 0 0 13 30 1 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 CH2OH M SBV 1 34 -4.0142 2.6430 S SKP 8 ID FL7AACGL0001 KNApSAcK_ID C00002374 NAME Cyanidin 3-O-glucoside;Chrysanthemin CAS_RN 7084-24-4 FORMULA C21H21O11 EXACTMASS 449.108386514 AVERAGEMASS 449.38484 SMILES C(C1Oc(c(c(c4)cc(c(O)c4)O)3)cc(c2[o+1]3)c(cc(O)c2)O)(O)C(O)C(O)C(O1)CO M END