Mol:FL5FAHGL0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 46 50 0 0 0 0 0 0 0 0999 V2000 -3.3587 0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3587 -0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -0.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 -0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -0.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 -0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 0.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -1.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 1.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 1.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9148 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 1.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 -0.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -1.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 0.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 0.3775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7650 0.0767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3487 -0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 -0.5036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2911 -0.2028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7074 -0.0567 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7274 0.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 0.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 -0.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 -0.6744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1325 -0.9752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4512 -1.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -1.5554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3936 -1.2547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8099 -1.1085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1701 -0.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 -0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -2.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0043 -0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 -1.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 2.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 3.0715 0.0000 C 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 15 19 1 0 0 0 0 8 20 1 0 0 0 0 3 21 1 0 0 0 0 14 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 1 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 1 0 0 0 0 24 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 20 1 0 0 0 0 35 41 1 0 0 0 0 41 42 1 0 0 0 0 26 43 1 0 0 0 0 43 44 1 0 0 0 0 16 45 1 0 0 0 0 45 46 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 43 44 M SBL 3 1 47 M SMT 3 CH2OH M SVB 3 47 3.2004 -0.7098 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 41 42 M SBL 2 1 45 M SMT 2 CH2OH M SVB 2 45 1.3029 -1.7617 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 45 46 M SBL 1 1 49 M SMT 1 OCH3 M SVB 1 49 0.2729 2.1742 S SKP 8 ID FL5FAHGL0003 KNApSAcK_ID C00005766 NAME Laricitrin 3,5'-diglucoside CAS_RN 89345-43-7 FORMULA C28H32O18 EXACTMASS 656.1588642199999 AVERAGEMASS 656.54288 SMILES O([C@H]1Oc(c2O)cc(C(=C(O[C@@H](C(O)5)O[C@@H]([C@H](O)C(O)5)CO)4)Oc(c3)c(C(=O)4)c(O)cc3O)cc(OC)2)[C@@H]([C@H](O)C(C1O)O)CO M END