Mol:FL5FACGL0073
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 66 72 0 0 0 0 0 0 0 0999 V2000 -2.7577 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7577 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 1.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 1.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 -0.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 1.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 2.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 0.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 -0.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 3.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 -1.9352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2981 -1.7850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3259 -1.1903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0352 -0.6771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6737 -0.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 -1.5221 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8802 -2.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 -2.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 -1.8040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6686 -1.8040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1278 -2.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 -2.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9236 -2.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4644 -2.4270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9229 -2.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 -3.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -1.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 -0.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 -0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 -0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 2.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 1.9073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3335 2.5378 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1533 3.1722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7212 3.5002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5411 2.8696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7658 4.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 3.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 2.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 -1.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 -3.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -3.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 3.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 2.4173 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 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 32 1 0 0 0 0 40 42 2 0 0 0 0 40 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 53 52 1 1 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 1 0 0 0 57 52 1 1 0 0 0 56 58 1 0 0 0 0 55 59 1 0 0 0 0 54 60 1 0 0 0 0 18 53 1 0 0 0 0 28 61 1 0 0 0 0 61 62 1 0 0 0 0 35 63 1 0 0 0 0 63 64 1 0 0 0 0 57 65 1 0 0 0 0 65 66 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 65 66 M SBL 3 1 71 M SMT 3 CH2OH M SVB 3 71 -4.0617 3.3532 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 63 64 M SBL 2 1 69 M SMT 2 CH2OH M SVB 2 69 1.0954 -3.8624 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 61 62 M SBL 1 1 67 M SMT 1 CH2OH M SVB 1 67 -1.225 -1.1093 S SKP 8 ID FL5FACGL0073 KNApSAcK_ID C00005995 NAME Quercetin 3-p-coumarylsophoroside-7-glucoside CAS_RN 162556-36-7 FORMULA C42H46O24 EXACTMASS 934.2379024 AVERAGEMASS 934.8002399999999 SMILES O=C(c64)C(=C(c(c7)ccc(O)c(O)7)Oc(cc(cc6O)O[C@@H](O5)C(C([C@H](O)[C@@H]5CO)O)O)4)O[C@@H]([C@H]1O[C@@H](C(OC(C=Cc(c3)ccc(c3)O)=O)2)O[C@@H]([C@H](O)C2O)CO)OC([C@@H]([C@@H]1O)O)CO M END