Mol:FL5F1CGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -3.3121 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 -1.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 -0.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8682 0.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -1.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 1.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 1.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 1.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 1.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 1.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 0.5866 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 8 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 22 20 1 0 0 0 0 20 15 1 0 0 0 0 16 30 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 CH2OH M SBV 1 34 -8.3275 3.4355 S SKP 8 ID FL5F1CGS0002 KNApSAcK_ID C00005302 NAME Fisetin 4'-glucoside CAS_RN 95399-27-2 FORMULA C21H20O11 EXACTMASS 448.100561482 AVERAGEMASS 448.3769 SMILES c(O)(c1)ccc(C2=O)c1OC(c(c4)cc(O)c(c4)OC(O3)C(O)C(O)C(O)C3CO)=C2O M END