Mol:FL3F1CGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -0.4198 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 -1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 0.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 -0.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 -0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 -0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 -0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0623 -0.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 -0.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 -1.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0623 1.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 0.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5249 0.2622 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 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 18 22 1 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 ^CH2OH M SBV 1 33 -7.3026 4.1118 S SKP 8 ID FL3F1CGS0001 KNApSAcK_ID C00004133 NAME 7,3',4'-Trihydroxyflavone 7-glucoside CAS_RN 24502-03-2 FORMULA C21H20O10 EXACTMASS 432.10564686 AVERAGEMASS 432.37749999999994 SMILES c(c1)c(C(=C4)Oc(c3C(=O)4)cc(cc3)OC(O2)C(O)C(O)C(O)C2CO)cc(c(O)1)O M END