Mol:FL5FEGNS0003
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -3.2080 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5876 -0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 -0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2996 0.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 -0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6321 1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 0.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 3.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 2.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 2.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 -1.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -0.7108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 3.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2323 2.9081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 1.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 2.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 3.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 4.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -1.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2966 -1.1344 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 1 18 1 0 0 0 0 3 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 26 27 M SBL 3 1 28 M SMT 3 OCH3 M SVB 3 28 -2.9555 -0.7269 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 24 25 M SBL 2 1 26 M SMT 2 OCH3 M SVB 2 26 2.241 1.127 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 22 23 M SBL 1 1 24 M SMT 1 OCH3 M SVB 1 24 0.183 -1.0246 S SKP 8 ID FL5FEGNS0003 KNApSAcK_ID C00004823 NAME 5,7,3',5'-Tetrahydroxy-3,6,4'-trimethoxyflavone CAS_RN 71325-91-2 FORMULA C18H16O9 EXACTMASS 376.07943210999997 AVERAGEMASS 376.31424 SMILES c(OC)(c(O)1)c(O)cc(C(O2)=C(C(c(c3O)c2cc(c3OC)O)=O)OC)c1 M END
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