Mol:FL3FEAGS0038
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 49 53 0 0 0 0 0 0 0 0999 V2000 0.6818 1.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 1.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 1.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0349 0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 1.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0349 1.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9369 1.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 1.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 1.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 2.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9369 2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 -0.5829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8585 -1.2636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1160 -0.9748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6005 -0.9671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0799 -0.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -0.7187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1780 0.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 -1.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 -1.6890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0305 -2.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2410 -1.5936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7253 -2.2742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9828 -1.9854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2664 -1.9777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7870 -1.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 -1.7706 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2801 -2.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 -2.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 -1.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 -0.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 -0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 -0.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 0.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 2.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 3.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 2.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 2.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 1.4359 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 3 18 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 1 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 29 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 28 29 1 0 0 0 0 34 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 37 1 0 0 0 0 26 32 1 0 0 0 0 39 41 2 0 0 0 0 22 18 1 0 0 0 0 24 42 1 0 0 0 0 42 43 1 0 0 0 0 1 44 1 0 0 0 0 44 45 1 0 0 0 0 15 46 1 0 0 0 0 46 47 1 0 0 0 0 2 48 1 0 0 0 0 48 49 1 0 0 0 0 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 42 43 M SBL 4 1 46 M SMT 4 CH2OH M SVB 4 46 -0.4464 -0.1721 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 48 49 M SBL 3 1 52 M SMT 3 OCH3 M SVB 3 52 -0.0327 1.2542 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 46 47 M SBL 2 1 50 M SMT 2 OCH3 M SVB 2 50 4.316 2.6996 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 44 45 M SBL 1 1 48 M SMT 1 OCH3 M SVB 1 48 0.3245 2.303 S SKP 8 ID FL3FEAGS0038 KNApSAcK_ID C00004496 NAME Scutellarein 6,7,4'-trimethyl ether 5-(6'''-acetylglucosyl)(1->3)-galactoside;5-[[3-O-(6-O-Acetyl-beta-D-glucopyranosyl)-beta-D-galactopyranosyl]oxy]-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one CAS_RN 158556-64-0 FORMULA C32H38O17 EXACTMASS 694.21089979 AVERAGEMASS 694.63392 SMILES COc(c5)ccc(c5)C(O4)=CC(=O)c(c43)c(c(c(OC)c3)OC)O[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O[C@@H]([C@@H](O)2)OC([C@@H]([C@@H]2O)O)COC(C)=O M END