Mol:FL1C1CGS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 0 0 0 0 0 0999 V2000 -3.6173 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 -0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 -0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 -0.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 -0.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 -0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 -1.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 0.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 -1.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1710 0.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8259 0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 0.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 1.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 -0.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 -0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 0.0522 0.0000 O 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 13 1 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 17 21 1 0 0 0 0 12 29 1 0 0 0 0 29 30 1 0 0 0 0 23 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 OCH3 M SBV 1 31 -4.6563 5.1187 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 33 M SMT 2 CH2OH M SBV 2 33 -4.5802 5.3075 S SKP 8 ID FL1C1CGS0004 KNApSAcK_ID C00007221 NAME Homobutein 4-glucoside CAS_RN 146-80-5 FORMULA C22H24O10 EXACTMASS 448.136946988 AVERAGEMASS 448.41996000000006 SMILES Oc(c(C(C=Cc(c3)cc(c(c3)OC(C(O)2)OC(CO)C(C2O)O)OC)=O)1)cc(O)cc1 M END