Mol:FL3FADGS0020
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 0.5664 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 1.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 0.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8215 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 2.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8215 2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 2.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 1.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 1.5768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0076 0.8962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2651 1.1850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5486 1.1927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0692 1.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 1.3706 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2370 1.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 0.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 2.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 0.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 2.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 -1.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 -1.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 -2.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 -2.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 -2.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 -1.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 -3.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 3.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 4.0280 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 18 15 1 0 0 0 0 1 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 19 1 0 0 0 0 25 29 1 0 0 0 0 3 30 1 0 0 0 0 29 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 39 42 1 0 0 0 0 16 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 29 31 M SBL 2 1 32 M SMT 2 CH2OH M SVB 2 32 -2.146 2.1105 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 43 44 M SBL 1 1 47 M SMT 1 OCH3 M SVB 1 47 3.5111 3.1066 S SKP 8 ID FL3FADGS0020 KNApSAcK_ID C00004354 NAME Luteolin 3'-methyl ether 7-(3''-E-p-coumarylglucoside) CAS_RN 103450-98-2 FORMULA C31H28O13 EXACTMASS 608.152990982 AVERAGEMASS 608.5462200000001 SMILES C(CO)(O2)[C@@H]([C@@H]([C@@H]([C@@H]2Oc(c5)cc(O)c(c53)C(C=C(c(c4)cc(c(O)c4)OC)O3)=O)O)OC(=O)C=Cc(c1)ccc(O)c1)O M END