Mol:FL5FECGS0040
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 37 40 0 0 0 0 0 0 0 0999 V2000 -0.3676 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 -1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -1.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1251 -0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1251 1.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 -1.8669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 1.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1251 1.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 -0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6105 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 0.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 -0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 -0.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 -0.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9015 -1.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 1.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 1.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 1.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 1.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 -1.2246 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 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 19 15 1 0 0 0 0 20 1 1 0 0 0 0 21 8 1 0 0 0 0 4 3 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 28 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 33 29 1 0 0 0 0 26 20 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 2 37 1 0 0 0 0 S SKP 8 ID FL5FECGS0040 KNApSAcK_ID C00006020 NAME Quercetagetin 7-(6''-acetylglucoside) CAS_RN 168293-29-6 FORMULA C23H22O14 EXACTMASS 522.100955412 AVERAGEMASS 522.41238 SMILES C(C(O1)C(C(C(O)C1Oc(c4)c(O)c(O)c(c42)C(C(O)=C(c(c3)ccc(c3O)O)O2)=O)O)O)OC(C)=O M END