Mol:FL3FEAGS0041
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 3.2018 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 2.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6262 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6262 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 -0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 -0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -0.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 -0.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 -1.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 -1.5533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0970 -1.9475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5253 -1.3526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7304 -1.1320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4551 -0.7378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 -1.3326 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1213 -1.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8183 -2.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 -2.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 -0.2003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 1.1601 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 6 8 1 0 0 0 0 8 9 1 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 1 0 0 0 0 13 8 2 0 0 0 0 10 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 11 1 0 0 0 0 12 18 2 0 0 0 0 16 19 1 0 0 0 0 17 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 19 24 1 0 0 0 0 23 27 1 0 0 0 0 22 28 1 0 0 0 0 21 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 15 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 -3.2206 -0.4928 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 -1.0441 1.2493 S SKP 8 ID FL3FEAGS0041 KNApSAcK_ID C00010276 NAME Scutellarein 7-methyl ether 6-glucoside CAS_RN 89647-63-2 FORMULA C22H22O11 EXACTMASS 462.116211546 AVERAGEMASS 462.40348000000006 SMILES O[C@@H]([C@H]1O)[C@H](Oc(c4O)c(OC)cc(c24)OC(c(c3)ccc(c3)O)=CC(=O)2)OC(CO)[C@@H]1O M END