Mol:FL3FA9GS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 33 0 0 0 0 0 0 0 0999 V2000 -0.1267 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1267 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7885 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7885 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 -0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1677 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 0.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5919 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 -0.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 -0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4202 0.8033 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 3 18 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 29 30 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 ^CH2OH M SBV 1 32 -7.3934 2.7360 S SKP 8 ID FL3FA9GS0002 KNApSAcK_ID C00004110 NAME Aequinetin CAS_RN 31025-53-3 FORMULA C21H20O9 EXACTMASS 416.11073223799997 AVERAGEMASS 416.37809999999996 SMILES C(=C3)(c(c4)cccc4)Oc(c2C(=O)3)cc(cc(O)2)OC(O1)C(O)C(O)C(O)C1CO M END