Mol:FL7AAGGL0039
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 67 73 0 0 0 0 0 0 0 0999 V2000 0.0573 0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 -0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 1.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 1.2358 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.6917 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1206 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1206 2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7608 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 -0.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 1.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 -1.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 0.8992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 3.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 -2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 -2.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 -1.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 -1.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -2.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -2.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -2.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 -3.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 -1.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -1.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -1.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8493 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 0.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 -0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6953 -0.3656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3404 -1.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0928 -2.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 -0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6884 -0.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 -1.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 -1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -1.0905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 -1.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7763 -1.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -2.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 -0.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1617 0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 1.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 -0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4589 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8714 -0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4589 -1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 -1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6953 -0.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8708 1.0158 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 8 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 25 29 1 0 0 0 0 24 30 1 0 0 0 0 23 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 26 18 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 36 40 1 0 0 0 0 35 41 1 0 0 0 0 34 42 1 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 37 21 1 0 0 0 0 45 46 1 1 0 0 0 46 47 1 1 0 0 0 48 47 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 45 1 0 0 0 0 50 51 1 0 0 0 0 45 52 1 0 0 0 0 46 53 1 0 0 0 0 47 54 1 0 0 0 0 20 48 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 60 1 0 0 0 0 63 66 1 0 0 0 0 62 67 1 0 0 0 0 55 51 1 0 0 0 0 S SKP 8 ID FL7AAGGL0039 KNApSAcK_ID C00014781 NAME Delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside) CAS_RN 198645-07-7 FORMULA C42H47O25 EXACTMASS 951.2406420539999 AVERAGEMASS 951.80758 SMILES c(c35)(cc(cc3[o+1]c(c(c6)cc(O)c(c6OC(C7O)OC(CO)C(C7O)O)O)c(c5)OC(C4O)OC(C(O)C4O)CO)O)OC(C(O)2)OC(C(C2O)O)COC(=O)C=Cc(c1)ccc(O)c1O M END