Mol:FL5FAENF0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 28 31 0 0 0 0 0 0 0 0999 V2000 -1.6224 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 0.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 -1.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 -1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 0.7145 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 8 18 1 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 2 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 16 26 1 0 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 27 28 M SBL 1 1 30 M SMT 1 OCH3 M SBV 1 30 -7.5277 4.3175 S SKP 8 ID FL5FAENF0001 KNApSAcK_ID C00005101 NAME Velloquercetin 4'-methyl ether CAS_RN 139955-64-9 FORMULA C21H18O7 EXACTMASS 382.10525293 AVERAGEMASS 382.36342 SMILES O(C(c(c4)cc(O)c(OC)c4)=3)c(c(C(C(O)3)=O)2)cc(O1)c(c2O)CC1C(C)=C M END