Mol:FL7AAGGL0036
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 51 56 0 0 0 0 0 0 0 0999 V2000 2.1988 1.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 2.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 1.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 1.8219 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.4953 1.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 0.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 1.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 0.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4108 1.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 0.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 -0.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 3.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 -0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 -1.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 -0.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 -0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 -0.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 -1.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 -1.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 -1.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 -0.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 -1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -1.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 -2.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -2.7142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -3.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -3.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -3.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 -1.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -1.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 -1.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 -2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 -2.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3514 -0.7695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 -0.3438 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 3 7 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 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 9 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 12 1 0 0 0 0 16 19 1 0 0 0 0 14 20 1 0 0 0 0 18 21 1 0 0 0 0 4 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 23 29 1 0 0 0 0 29 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 20 1 0 0 0 0 30 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 1 0 0 0 45 44 1 1 0 0 0 46 45 1 1 0 0 0 46 47 1 0 0 0 0 47 42 1 0 0 0 0 43 48 1 0 0 0 0 42 49 1 0 0 0 0 47 50 1 0 0 0 0 46 51 1 0 0 0 0 21 45 1 0 0 0 0 41 48 1 0 0 0 0 S SKP 8 ID FL7AAGGL0036 KNApSAcK_ID C00011192 NAME Delphinidin 3,5-diglucoside-6''-O-4, 6'''-O-1-cyclic-malyl diester CAS_RN - FORMULA C31H33O20 EXACTMASS 725.156518496 AVERAGEMASS 725.58172 SMILES OC(C63)C(O)C(O)C(O6)Oc(c2)c([o+1]c(c5)c(c(cc5O)OC(C(O)4)OC(C(C4O)O)COC(C(CC(=O)OC3)O)=O)2)c(c1)cc(O)c(c1O)O M END