Mol:FL5FACGL0027
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 55 60 0 0 0 0 0 0 0 0999 V2000 -2.9836 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 2.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 2.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 0.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 2.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 3.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 2.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 2.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 0.3133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 3.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -0.2300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5564 0.1065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3715 -0.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -1.1916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0264 -1.5281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1585 -0.8810 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1410 0.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -1.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -2.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 1.0721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5031 0.4882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1402 0.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7549 0.7425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3082 1.1893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7509 0.8952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 0.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 0.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 0.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 3.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 -2.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7057 -2.9608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2788 -3.5243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6640 -3.2852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0708 -3.2788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5018 -2.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 -3.0732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2547 -2.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 -4.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 -3.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8252 1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 2.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 -2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3431 -2.1388 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 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 1 18 1 0 0 0 0 8 19 1 0 0 0 0 3 20 1 0 0 0 0 21 15 1 0 0 0 0 22 23 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 22 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 23 19 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 28 31 1 0 0 0 0 34 39 1 0 0 0 0 16 40 1 0 0 0 0 25 41 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 1 0 0 0 44 45 1 1 0 0 0 46 45 1 1 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 43 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 46 42 1 0 0 0 0 35 52 1 0 0 0 0 52 53 1 0 0 0 0 48 54 1 0 0 0 0 54 55 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 54 55 M SBL 2 1 59 M SMT 2 CH2OH M SVB 2 59 -2.3651 -2.3474 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 52 53 M SBL 1 1 57 M SMT 1 CH2OH M SVB 1 57 2.8252 1.2173 S SKP 8 ID FL5FACGL0027 KNApSAcK_ID C00005453 NAME Quercetin 3-(2G-glucosylgentiobioside) CAS_RN 55696-56-5 FORMULA C33H40O22 EXACTMASS 788.201122964 AVERAGEMASS 788.6575 SMILES O([C@H](O6)[C@@H](O)[C@H]([C@@H](O)C6CO)O)C[C@H]([C@@H]5O)O[C@H](C(C(O)5)O[C@H]([C@H](O)4)OC(CO)[C@H]([C@@H](O)4)O)OC(=C(c(c3)cc(c(c3)O)O)2)C(=O)c(c(O2)1)c(cc(O)c1)O M END