Mol:FL1CBAGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 0 0 0 0 0 0999 V2000 -3.5039 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5039 -0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 -0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -0.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7383 -0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -1.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 0.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 0.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 1.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 0.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 0.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 -1.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 0.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 2 0 0 0 0 6 1 1 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 11 2 0 0 0 0 11 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 10 1 0 0 0 0 7 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 1 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 17 1 0 0 0 0 17 23 1 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 18 26 1 0 0 0 0 26 13 1 0 0 0 0 3 27 1 0 0 0 0 1 28 1 0 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 5 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 29 30 M SBL 1 1 31 M SMT 1 CH2OH M SBV 1 31 -4.4668 5.2868 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 33 M SMT 2 OCH3 M SBV 2 33 -4.2660 5.5798 S SKP 8 ID FL1CBAGS0001 KNApSAcK_ID C00007177 NAME 4,2',4'-Trihydroxy-6'-methoxychalcone 4-glucoside CAS_RN 155913-99-8 FORMULA C22H24O10 EXACTMASS 448.136946988 AVERAGEMASS 448.41996000000006 SMILES c(c2)c(ccc2OC(C(O)3)OC(CO)C(O)C3O)C=CC(=O)c(c(O)1)c(OC)cc(c1)O M END