Mol:FL2FE9GS0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.2342 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 -0.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 -0.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 0.1249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3285 0.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 -1.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 -0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.8070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7031 0.2355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0646 0.4027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4300 0.2213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7600 0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 0.6257 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5545 0.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0306 -0.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -0.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 -0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4168 1.6618 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 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 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 6 18 1 0 0 0 0 1 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 18 23 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 2 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 -2.4902 1.2857 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 -0.1676 -0.9276 S SKP 8 ID FL2FE9GS0002 KNApSAcK_ID C00008485 NAME 6,7-Dihydroxy-5-methoxyflavanone 7-O-glucoside CAS_RN 150036-32-1 FORMULA C22H24O10 EXACTMASS 448.136946988 AVERAGEMASS 448.41996000000006 SMILES O(C)c(c(O)3)c(c(cc3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)2)C(=O)CC(O2)c(c1)cccc1 M END
</pre>