Mol:FL2F1CCS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -2.0665 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 -1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 -0.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 -2.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6226 -0.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 0.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6066 0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1433 0.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 1.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 2.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 2.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 0.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 -0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 -0.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 -0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 1.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 1.2298 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 1 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 1 12 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 1 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 6 16 1 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 18 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 -7.0310 5.6636 S SKP 8 ID FL2F1CCS0001 KNApSAcK_ID C00006113 NAME Palodulcin B CAS_RN - FORMULA C21H22O10 EXACTMASS 434.121296924 AVERAGEMASS 434.39338 SMILES O(c32)C(CC(=O)c2ccc(c3C(C(O)4)OC(CO)C(O)C4O)O)c(c1)cc(c(O)c1)O M END