Mol:FL5FACGL0069
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 70 76 0 0 0 0 0 0 0 0999 V2000 -4.4248 1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 1.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 -0.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 2.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9809 1.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 2.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 0.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 -0.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 3.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 -1.5954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9651 -1.4451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9929 -0.8504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7023 -0.3372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3407 -0.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -1.1822 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5473 -2.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 -2.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -0.8432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -1.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9985 -1.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5393 -1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 -2.5313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2565 -2.5313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2026 -2.0871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2558 -1.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -2.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -0.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3695 -0.0211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 0.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2659 1.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2659 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2659 2.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2659 3.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -0.3342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3155 -0.8644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8939 -0.6395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4108 -0.7159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0465 -0.2277 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5404 -0.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 -0.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 -0.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -1.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -0.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 -1.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 3.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 4.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -3.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -3.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 2.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 2.4472 0.0000 C 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 15 19 1 0 0 0 0 8 20 1 0 0 0 0 3 21 1 0 0 0 0 16 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 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 20 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 33 31 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 45 1 0 0 0 0 48 51 1 0 0 0 0 52 53 1 1 0 0 0 53 54 1 1 0 0 0 55 54 1 1 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 52 1 0 0 0 0 52 58 1 0 0 0 0 53 59 1 0 0 0 0 54 60 1 0 0 0 0 58 32 1 0 0 0 0 55 61 1 0 0 0 0 56 62 1 0 0 0 0 62 40 1 0 0 0 0 28 63 1 0 0 0 0 63 64 1 0 0 0 0 49 65 1 0 0 0 0 65 66 1 0 0 0 0 35 67 1 0 0 0 0 67 68 1 0 0 0 0 47 69 1 0 0 0 0 69 70 1 0 0 0 0 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 67 68 M SBL 4 1 73 M SMT 4 CH2OH M SVB 4 73 -0.2077 -3.0248 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 63 64 M SBL 3 1 69 M SMT 3 CH2OH M SVB 3 69 -2.892 -0.7694 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 69 70 M SBL 2 1 75 M SMT 2 OCH3 M SVB 2 75 4.2664 2.8597 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 65 66 M SBL 1 1 71 M SMT 1 OCH3 M SVB 1 71 2.4083 3.1897 S SKP 8 ID FL5FACGL0069 KNApSAcK_ID C00005988 NAME Quercetin 3-(6''''-sinapylsophorotrioside) CAS_RN 167638-67-7 FORMULA C44H50O26 EXACTMASS 994.2590317720001 AVERAGEMASS 994.8522 SMILES COc(c1)c(c(cc(C=CC(=O)OCC([C@H]2O)O[C@H](OC(C7O)[C@@H](O[C@H](CO)[C@@H]7O)O[C@@H]([C@H]6O)[C@@H](OC([C@@H]6O)CO)OC(C4=O)=C(c(c5)ccc(c5O)O)Oc(c34)cc(O)cc(O)3)[C@@H]([C@@H]2O)O)1)OC)O M END