Mol:FL3FAGGS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -3.5004 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5004 -1.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -1.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -1.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -0.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -1.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -1.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -0.8778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -2.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 -0.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 -1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 -0.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 -0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 -0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 -0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -2.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 -0.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -0.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -1.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 0.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 1.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 0.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 1.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 1.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 1.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 -0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -1.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1143 -0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 -0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 -0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 -0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -1.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2388 -1.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 -1.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 2.0267 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 3 18 1 0 0 0 0 1 19 1 0 0 0 0 15 20 1 0 0 0 0 14 21 1 0 0 0 0 22 16 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 22 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 32 38 1 0 0 0 0 37 39 1 0 0 0 0 36 40 1 0 0 0 0 33 21 1 0 0 0 0 35 41 1 0 0 0 0 41 42 1 0 0 0 0 28 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 41 42 M SBL 1 1 45 M SMT 1 CH2OH M SBV 1 45 -6.3830 4.1993 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 43 44 M SBL 2 1 47 M SMT 2 ^CH2OH M SBV 2 47 -6.9066 5.0917 S SKP 8 ID FL3FAGGS0005 KNApSAcK_ID C00004456 NAME Tricetin 3',5'-diglucoside CAS_RN 93373-19-4 FORMULA C27H30O17 EXACTMASS 626.148299534 AVERAGEMASS 626.5169000000001 SMILES Oc(c1)cc(O2)c(C(=O)C=C2c(c4)cc(c(O)c4OC(O5)C(C(C(O)C5CO)O)O)OC(O3)C(C(C(O)C3CO)O)O)c1O M END