Mol:FL4DCAGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -0.9552 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 -0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6075 -0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 0.0635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1284 0.6649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6075 0.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6075 -0.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 -0.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 -0.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 -1.4660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3754 -1.8801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8221 -1.4281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1157 -1.3210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6979 -0.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 -1.3588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4263 -1.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -2.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 -1.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 -0.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 2.1498 0.0000 C 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 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 6 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 8 18 1 1 0 0 0 15 19 1 0 0 0 0 2 20 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 26 1 0 0 0 0 26 21 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 6 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 30 31 M SBL 2 1 33 M SMT 2 CH2OH M SVB 2 33 -2.6496 -0.6078 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 OCH3 M SVB 1 35 -1.3124 1.2837 S SKP 8 ID FL4DCAGS0002 KNApSAcK_ID C00008682 NAME Aromadendrin 7-methyl ether 5-glucoside CAS_RN 93078-93-4 FORMULA C22H24O11 EXACTMASS 464.13186161 AVERAGEMASS 464.41936000000004 SMILES c(c23)c(OC)cc(c(C([C@@H]([C@@H](c(c4)ccc(c4)O)O3)O)=O)2)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O M END