Mol:FL5FACGL0036
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 55 60 0 0 0 0 0 0 0 0999 V2000 -1.1667 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 0.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 0.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 0.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 -0.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 1.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 1.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7228 1.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 -0.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 1.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 -0.3195 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3625 -0.8620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9648 -0.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -0.8620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8841 -0.3195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2817 -0.4916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1338 -0.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 0.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1451 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -1.7542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7350 -2.3178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3497 -2.0787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9430 -2.0723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5119 -1.6411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -1.8666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8492 -1.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -2.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -2.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 -1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -0.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 2.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 0.5145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7207 -0.0490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1059 0.1901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5127 0.1965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9437 0.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 0.4021 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5704 0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -0.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -0.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 -1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -1.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7262 1.5717 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 3 19 1 0 0 0 0 20 15 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 24 30 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 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 40 30 1 0 0 0 0 22 41 1 0 0 0 0 41 8 1 0 0 0 0 16 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 18 1 0 0 0 0 36 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 -3.7708 1.2765 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 2.7745 -1.4682 S SKP 8 ID FL5FACGL0036 KNApSAcK_ID C00005467 NAME Quercetin 3-gentiobioside-7-glucoside CAS_RN 84534-23-6 FORMULA C33H40O22 EXACTMASS 788.201122964 AVERAGEMASS 788.6575 SMILES O(C=3c(c6)ccc(O)c(O)6)c(c(C(C3O[C@@H](C4O)O[C@H](CO[C@H](O5)[C@H]([C@@H](O)[C@H](C(CO)5)O)O)[C@H](O)C(O)4)=O)2)cc(cc2O)O[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O M END