Mol:FL7AAIGO0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -2.0823 0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 -0.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 -0.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 0.7089 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.5521 0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 0.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 -1.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 2.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 2.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -0.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -2.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 -2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 -2.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 -1.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -2.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 -1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 -1.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -2.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -2.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 -2.9821 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 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 14 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 8 24 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 1 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 25 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 19 1 0 0 0 0 S SKP 8 ID FL7AAIGS0005 KNApSAcK_ID C00014831 NAME Malvidin 5-glucoside CAS_RN 35775-62-3 FORMULA C23H25O12 EXACTMASS 493.134601264 AVERAGEMASS 493.4374 SMILES c(c1)(c3OC(C(O)4)OC(CO)C(C4O)O)c(cc(c3)O)[o+1]c(c(c2)cc(c(c(OC)2)O)OC)c1O M END