Mol:FLIA2AGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -1.2831 0.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 0.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 0.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 -0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 -0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 -1.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 -0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 -0.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 0.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4631 0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 -0.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 -1.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 1.1798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 0.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 -0.4023 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 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 1 1 0 0 0 0 16 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 10 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 -9.9675 4.2879 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 -10.2835 3.5958 S SKP 8 ID FLIA2AGS0003 KNApSAcK_ID C00010089 NAME Glycitein 7-O-glucoside;Glycitin CAS_RN 40246-10-4 FORMULA C22H22O10 EXACTMASS 446.121296924 AVERAGEMASS 446.40408 SMILES OC(C1O)C(Oc(c2)c(cc(C3=O)c2OC=C3c(c4)ccc(c4)O)OC)OC(CO)C1O M END