Mol:FL5FACGL0074
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 67 73 0 0 0 0 0 0 0 0999 V2000 -2.7577 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7577 0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 1.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 -0.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 2.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 1.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 2.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 0.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 -0.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 3.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 -1.9779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2981 -1.8276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3259 -1.2330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0352 -0.7197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6737 -0.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 -1.5648 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8802 -2.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 -2.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 -1.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 -1.8466 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6686 -1.8466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1278 -2.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 -2.9138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9236 -2.9138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4644 -2.4696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9229 -2.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -3.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -1.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 -0.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 -0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 -0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 -0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 -0.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 -1.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 2.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 1.8647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3335 2.4952 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1533 3.1296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7212 3.4575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5411 2.8269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7659 3.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 3.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 2.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 -3.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 -3.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -1.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 2.3746 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 47 52 1 0 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 1 0 0 0 58 53 1 1 0 0 0 57 59 1 0 0 0 0 56 60 1 0 0 0 0 55 61 1 0 0 0 0 18 54 1 0 0 0 0 35 62 1 0 0 0 0 62 63 1 0 0 0 0 28 64 1 0 0 0 0 64 65 1 0 0 0 0 58 66 1 0 0 0 0 66 67 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 66 67 M SBL 3 1 72 M SMT 3 CH2OH M SVB 3 72 -4.0617 3.3105 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 64 65 M SBL 2 1 70 M SMT 2 CH2OH M SVB 2 70 -1.225 -1.1519 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 62 63 M SBL 1 1 68 M SMT 1 CH2OH M SVB 1 68 1.4593 -3.4073 S SKP 8 ID FL5FACGL0074 KNApSAcK_ID C00005996 NAME Quercetin 3-(2'''-(E)-caffeylsophoroside]-7-glucoside CAS_RN 151649-67-1 FORMULA C42H46O25 EXACTMASS 950.2328170220001 AVERAGEMASS 950.79964 SMILES [C@@H](CO)(O1)[C@H](O)C(C(OC(=O)C=Cc(c7)ccc(O)c7O)[C@H](O[C@@H]([C@@H](O)6)[C@@H](OC(CO)[C@@H]6O)OC(C2=O)=C(c(c5)cc(O)c(O)c5)Oc(c3)c(c(cc3O[C@@H](O4)C(C([C@H](O)[C@@H]4CO)O)O)O)2)1)O M END