Mol:FL5FDDNF0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 29 32 0 0 0 0 0 0 0 0999 V2000 -1.2652 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 0.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 -0.4580 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8761 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -1.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 2.6397 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 15 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 8 26 1 0 0 0 0 26 27 1 0 0 0 0 16 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 28 29 M SBL 2 1 31 M SMT 2 OCH3 M SVB 2 31 2.3665 1.7424 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 29 M SMT 1 OCH3 M SVB 1 29 1.1589 -0.9854 S SKP 8 ID FL5FDDNF0001 KNApSAcK_ID C00005102 NAME Velloquercetin 3,3'-dimethyl ether CAS_RN 139955-65-0 FORMULA C22H20O7 EXACTMASS 396.120902994 AVERAGEMASS 396.39 SMILES O=C(C(OC)=3)c(c(OC3c(c4)cc(OC)c(O)c4)1)c(O)c(C2)c(OC(C(C)=C)2)c1 M END
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