Mol:FL7AAIGL0039
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 49 53 0 0 0 0 0 0 0 0999 V2000 -2.0823 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 -0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 -0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 0.9713 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.5521 1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 0.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 1.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 2.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 1.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 2.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 0.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 -1.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 0.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 2.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -0.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -2.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -2.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 -2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 -1.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -1.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -2.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -1.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -3.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -2.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -1.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -2.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 -2.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 -1.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -1.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 -1.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 -0.9380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -2.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -2.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 -2.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 -0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2073 -0.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -0.0500 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 24 1 0 0 0 0 36 37 1 1 0 0 0 37 38 1 1 0 0 0 39 38 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 36 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 38 46 1 0 0 0 0 39 19 1 0 0 0 0 43 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 S SKP 8 ID FL7AAIGL0039 KNApSAcK_ID C00014830 NAME Malvidin 3-glucoside-5-(6-acetylglucoside) CAS_RN - FORMULA C30H35O19 EXACTMASS 699.1772539379999 AVERAGEMASS 699.5875000000001 SMILES O(C(O5)C(C(C(O)C(CO)5)O)O)c(c(c(c4)cc(c(O)c4OC)OC)1)cc(c2OC(C(O)3)OC(COC(O)=O)C(C3O)O)c(cc(O)c2)[o+1]1 M END