Mol:FL5FFAGL0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -1.1686 -3.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -4.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 -2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 -2.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 -1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0469 -2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 -2.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 0.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 -0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 -4.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 -1.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -3.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 0.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 -0.5234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7790 -1.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3575 -0.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -1.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2403 -0.5234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6618 -0.6886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8821 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 -0.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 -0.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 -2.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 -2.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -2.1618 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 8 19 1 0 0 0 0 3 20 1 0 0 0 0 21 15 1 0 0 0 0 22 23 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 22 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 23 19 1 0 0 0 0 6 31 1 0 0 0 0 31 32 1 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 33 34 M SBL 2 1 36 M SMT 2 CH2OH M SVB 2 36 2.2924 -1.0177 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 OCH3 M SVB 1 34 -1.6164 1.0007 S SKP 8 ID FL5FFAGL0004 KNApSAcK_ID C00005356 NAME Sexangularetin 3-glucoside CAS_RN 51857-20-6 FORMULA C22H22O12 EXACTMASS 478.111126168 AVERAGEMASS 478.40288000000004 SMILES O(C(=C3c(c4)ccc(c4)O)C(=O)c(c(O3)2)c(O)cc(c2OC)O)[C@H](O1)C(O)C([C@H]([C@@H](CO)1)O)O M END