Mol:FL3FCAGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 0.3443 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 -0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -1.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 -0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 -0.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -0.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -0.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 -0.6919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1236 -1.3725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3811 -1.0837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6647 -1.0760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1853 -0.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 -0.8276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2158 -1.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 -1.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -1.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4066 1.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 2.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 0.4938 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 15 18 1 0 0 0 0 19 3 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 19 1 0 0 0 0 1 29 1 0 0 0 0 29 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 34 M SMT 2 CH2OH M SVB 2 34 -2.2393 -0.0202 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 -0.7757 1.3601 S SKP 8 ID FL3FCAGS0001 KNApSAcK_ID C00004198 NAME Apigenin 7-methyl ether 5-glucoside CAS_RN 552-52-3 FORMULA C22H22O10 EXACTMASS 446.121296924 AVERAGEMASS 446.40408 SMILES O(c(c32)cc(OC)cc2OC(c(c4)ccc(c4)O)=CC3=O)[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O M END