Mol:FL5FACGS0105
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 56 61 0 0 0 0 0 0 0 0999 V2000 2.7207 2.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 3.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 3.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 3.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 2.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 2.6259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 2.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 2.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 0.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 2.6259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 3.7926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 4.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 -0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 -0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 -0.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 -0.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 -1.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -1.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 -1.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 -2.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 -3.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 -2.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 -2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 -1.9629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 -2.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -2.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -2.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 -3.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 -3.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 -3.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 -0.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 0.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 -1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 -2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2031 -3.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 -3.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 -3.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -3.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 -4.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 -3.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 14 18 1 0 0 0 0 11 17 2 0 0 0 0 12 19 1 0 0 0 0 16 20 1 0 0 0 0 5 21 1 0 0 0 0 4 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 28 29 1 0 0 0 0 29 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 33 1 0 0 0 0 26 19 1 0 0 0 0 45 46 2 0 0 0 0 45 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 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 49 1 0 0 0 0 52 55 1 0 0 0 0 51 56 1 0 0 0 0 45 30 1 0 0 0 0 S SKP 8 ID FL5FACGS0105 KNApSAcK_ID C00013877 NAME Quercetin 3-(6''-caffeoylsophoroside);2-(3,4-Dihydroxyphenyl)-3-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one CAS_RN 365544-18-9 FORMULA C36H36O20 EXACTMASS 788.179993592 AVERAGEMASS 788.65904 SMILES c(c6O)(cc(cc6)C(O5)=C(C(=O)c(c54)c(cc(c4)O)O)OC(C(OC(C(O)3)OC(CO)C(O)C(O)3)2)OC(C(O)C2O)COC(C=Cc(c1)cc(O)c(O)c1)=O)O M END
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