Mol:FL1CQUCS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 42 46 0 0 0 0 0 0 0 0999 V2000 -0.2353 0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 -0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 -2.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 -0.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 -0.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -0.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 -0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8307 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8307 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 -2.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 -0.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -2.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -2.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -2.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 -0.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 1.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8981 2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 1.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 2.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 2.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 0.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7557 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3941 -0.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 2.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 2.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 7 10 1 0 0 0 0 3 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 11 1 0 0 0 0 12 13 1 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 24 2 0 0 0 0 27 30 1 0 0 0 0 1 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 1 35 1 1 0 0 0 34 35 1 1 0 0 0 33 34 1 1 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 11 4 1 6 0 0 0 14 18 1 6 0 0 0 15 19 1 1 0 0 0 39 40 1 0 0 0 0 16 39 1 0 0 0 0 41 42 1 0 0 0 0 32 41 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 39 40 M SBL 1 1 44 M SMT 1 ^CH2OH M SBV 1 44 -38.3394 23.9234 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 41 42 M SBL 2 1 46 M SMT 2 CH2OH M SBV 2 46 -37.0020 24.6378 S SKP 8 ID FL1CQUCS0001 KNApSAcK_ID C00006246 NAME Safflor yellow A CAS_RN 85532-77-0 FORMULA C27H30O15 EXACTMASS 594.15847029 AVERAGEMASS 594.5181 SMILES C(CO)(C5O)OC(C(O)C5O)C(C=13)(O)C(O)=C(C(C=Cc(c4)ccc(O)c4)=O)C(C1C(C(O3)2)OC(CO)C(O)C(O)2)=O M END