Mol:FLIA1AGS0014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 40 44 0 0 0 0 0 0 0 0999 V2000 -1.2121 1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 0.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 0.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 1.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -0.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -0.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 -0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 -0.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3573 1.3795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0110 0.9225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5124 1.1164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9928 1.1107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3809 1.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 1.2884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1977 1.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2268 0.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 0.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 -0.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 -0.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 -2.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 2.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 2.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 -0.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0211 -1.2081 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 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 33 36 1 0 0 0 0 22 1 1 0 0 0 0 24 37 1 0 0 0 0 37 38 1 0 0 0 0 16 39 1 0 0 0 0 39 40 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 37 38 M SBL 2 1 41 M SMT 2 CH2OH M SVB 2 41 -3.0958 2.2049 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 39 40 M SBL 1 1 43 M SMT 1 OCH3 M SVB 1 43 3.4832 -0.4144 S SKP 8 ID FLIA1AGS0014 KNApSAcK_ID C00010159 NAME Formononetin 7-O-(2''-p-hydroxybenzoylglucoside) CAS_RN 122130-27-2 FORMULA C29H26O11 EXACTMASS 550.147511674 AVERAGEMASS 550.51014 SMILES OCC([C@H](O)1)O[C@@H](Oc(c3)ccc(C4=O)c(OC=C4c(c5)ccc(c5)OC)3)[C@@H](OC(c(c2)ccc(c2)O)=O)[C@H]1O M END