Mol:FL3FADCS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -0.9403 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9403 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 0.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 0.4883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 -1.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -1.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 1.6064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 -1.1116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1059 -1.0910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4459 -1.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 -1.0704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4872 -1.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -0.6166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.8278 -1.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 -0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 0.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 0.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8693 -0.4087 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 3 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 13 1 0 0 0 0 16 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 2 23 1 0 0 0 0 1 28 1 0 0 0 0 25 29 1 0 0 0 0 15 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 OCH3 M SVB 1 33 3.3658 0.385 S SKP 8 ID FL3FADCS0003 KNApSAcK_ID C00006135 NAME Alternanthin;6-(2,6-Dideoxy-beta-L-xylo-hexopyranosyl)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one CAS_RN 119269-48-6 FORMULA C22H22O9 EXACTMASS 430.126382302 AVERAGEMASS 430.40468000000004 SMILES c(c4O)(cc(cc4)C(=C3)Oc(c(C3=O)1)cc(c([C@H](C2)O[C@H](C)[C@@H](O)C(O)2)c(O)1)O)OC M END