Mol:FL5FADGL0039
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 56 61 0 0 0 0 0 0 0 0999 V2000 -3.8235 -0.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5521 -1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9122 -1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 -0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 -0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 -0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 0.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 -1.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 1.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 1.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 -0.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 0.1719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0432 -0.4995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7023 -0.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 -0.4995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8400 0.1719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0944 -0.0411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3826 -0.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 0.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 0.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 2.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 -1.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 -0.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 -1.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 -1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 -2.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 -1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 -2.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 -2.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -2.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4331 -2.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 -3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1124 -2.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 1.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9405 1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9405 1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 2.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 2.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1852 3.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 2.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 3.4900 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 19 20 1 0 0 0 0 20 21 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 20 18 1 0 0 0 0 18 8 1 0 0 0 0 22 21 1 1 0 0 0 15 28 1 0 0 0 0 3 29 1 0 0 0 0 1 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 40 43 1 0 0 0 0 26 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 48 1 0 0 0 0 51 54 1 0 0 0 0 16 55 1 0 0 0 0 55 56 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 55 56 M SBL 1 1 60 M SMT 1 OCH3 M SVB 1 60 0.0574 2.7524 S SKP 8 ID FL5FADGL0039 KNApSAcK_ID C00006010 NAME Isorhamnetin 3-(3'',6''-di-p-coumarylglucoside) CAS_RN 104582-31-2 FORMULA C40H34O16 EXACTMASS 770.18468504 AVERAGEMASS 770.68836 SMILES c(O)(c1)c(C3=O)c(OC(=C3O[C@@H](C(O)4)O[C@H](COC(=O)C=Cc(c6)ccc(O)c6)[C@H](O)C4OC(=O)C=Cc(c5)ccc(c5)O)c(c2)ccc(O)c2OC)cc(O)1 M END