Mol:FLIABAGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -1.0335 0.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -0.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 -1.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 -1.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1786 0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 0.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0191 0.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 -0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 0.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 -0.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 -0.9610 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 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 1 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 11 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 32 M SMT 1 ^CH2OH M SBV 1 32 -8.2051 4.7573 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 34 M SMT 2 OCH3 M SBV 2 34 -8.4137 3.6675 S SKP 8 ID FLIABAGS0001 KNApSAcK_ID C00010166 NAME 5-O-Methylgenistein 7-O-glucoside CAS_RN 128856-77-9 FORMULA C22H22O10 EXACTMASS 446.121296924 AVERAGEMASS 446.40408 SMILES C(C1O)(C(C(OC1Oc(c2)cc(OC)c(C3=O)c(OC=C(c(c4)ccc(c4)O)3)2)CO)O)O M END