Mol:FL5FAAGL0028
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 54 59 0 0 0 0 0 0 0 0999 V2000 -3.1129 1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 1.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 1.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 2.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 1.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 2.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 0.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 2.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 3.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 2.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 0.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 2.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 3.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 0.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 -0.6908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6349 -0.6908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1136 -0.1865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9353 0.5209 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2099 0.5210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7312 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -0.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8019 -1.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 0.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 1.5136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8687 0.9297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5058 1.1774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1205 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6738 1.6308 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1165 1.3367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 0.8961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 0.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 1.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -2.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 -2.4226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1164 -2.9578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5325 -2.7308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0760 -2.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3785 -2.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -2.5294 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0431 -2.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -3.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 -3.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 2.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2433 3.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1955 -1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 -1.6043 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 3 18 1 0 0 0 0 1 19 1 0 0 0 0 15 20 1 0 0 0 0 8 21 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 27 22 1 1 0 0 0 24 28 1 0 0 0 0 23 29 1 0 0 0 0 26 21 1 0 0 0 0 25 30 1 0 0 0 0 22 31 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 30 32 1 0 0 0 0 35 40 1 0 0 0 0 41 31 1 0 0 0 0 42 43 1 1 0 0 0 43 44 1 1 0 0 0 45 44 1 1 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 42 1 0 0 0 0 42 48 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 45 41 1 0 0 0 0 36 51 1 0 0 0 0 51 52 1 0 0 0 0 47 53 1 0 0 0 0 53 54 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 53 54 M SBL 2 1 58 M SMT 2 CH2OH M SVB 2 58 -1.1955 -1.8233 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 51 52 M SBL 1 1 56 M SMT 1 CH2OH M SVB 1 56 3.2572 1.3054 S SKP 8 ID FL5FAAGL0028 KNApSAcK_ID C00005215 NAME Kaempferol 3-glucosyl-(1->2)-gentiobioside CAS_RN 55696-59-8 FORMULA C33H40O21 EXACTMASS 772.206208342 AVERAGEMASS 772.6581 SMILES O=C(C(O[C@H](O4)C(O[C@H]([C@@H]6O)OC(CO)[C@H]([C@@H](O)6)O)C([C@H]([C@H]4CO[C@H](O5)[C@@H](O)[C@H]([C@@H](O)C5CO)O)O)O)=1)c(c(O)3)c(cc(c3)O)OC(c(c2)ccc(O)c2)1 M END