Mol:FL5FECGS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -0.3995 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5157 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5157 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 -0.0232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0154 -0.5868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4006 -0.3477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8074 -0.3413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2384 0.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 -0.1356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6809 -0.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 -0.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 -0.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -1.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7979 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 1.0474 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 3 19 1 0 0 0 0 16 20 1 0 0 0 0 15 21 1 0 0 0 0 2 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 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 18 1 0 0 0 0 23 31 1 0 0 0 0 8 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 34 35 M SBL 2 1 37 M SMT 2 CH2OH M SVB 2 37 -3.0674 0.7512 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 OCH3 M SVB 1 35 1.818 -1.2148 S SKP 8 ID FL5FECGS0004 KNApSAcK_ID C00005636 NAME Quercetagetin 3-methyl ether 7-glucoside CAS_RN 76060-29-2 FORMULA C22H22O13 EXACTMASS 494.10604078999995 AVERAGEMASS 494.40228 SMILES O(C)C(=C3c(c4)ccc(c4O)O)C(c(c(O3)2)c(O)c(O)c(c2)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O)=O M END