Mol:FL3FAACS0043
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -1.3858 -0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 -1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 -1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 -1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 -0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -0.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -1.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 -1.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 -0.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 -0.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 -0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 0.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 0.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 1.3080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0829 0.6687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5673 0.9780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9073 0.8543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3610 1.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 1.0812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9861 1.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 0.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1923 0.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 2.6473 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 3 12 1 0 0 0 0 1 13 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 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 9 14 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 6 1 0 0 0 0 26 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 CH2OH M SVB 1 33 -2.1189 1.9683 S SKP 8 ID FL3FAACS0043 KNApSAcK_ID C00006361 NAME Neovitexin CAS_RN 29774-67-2 FORMULA C21H20O10 EXACTMASS 432.10564686 AVERAGEMASS 432.37749999999994 SMILES [C@H]([C@@H](O)1)(c(c(O)4)c(O2)c(c(O)c4)C(=O)C=C2c(c3)ccc(O)c3)OC(CO)[C@H](O)[C@@H]1O M END