Mol:FL5FFCGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -0.5907 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6345 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6345 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 0.7712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1643 0.0934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5344 -0.0035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0349 -0.2848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1873 0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7745 0.3066 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7893 1.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7578 -0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 -0.6685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2228 1.9796 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 1 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 16 21 1 0 0 0 0 15 22 1 0 0 0 0 6 23 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 1 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 24 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 18 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 33 34 M SBL 1 1 36 M SMT 1 CH2OH M SVB 1 36 -2.1832 0.4217 S SKP 8 ID FL5FFCGS0003 KNApSAcK_ID C00005688 NAME Gossypetin 7-glucoside CAS_RN 489-34-9 FORMULA C21H20O13 EXACTMASS 480.090390726 AVERAGEMASS 480.37569999999994 SMILES [C@@H]([C@@H]1Oc(c4O)cc(c(c34)C(C(O)=C(O3)c(c2)cc(c(O)c2)O)=O)O)(O)[C@@H](O)[C@@H](O)C(O1)CO M END