Mol:FL3FE9GS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -0.1157 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 -0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 0.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -0.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 -0.7173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5701 -1.3979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8276 -1.1091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1111 -1.1014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6318 -0.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 -0.9235 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7995 -1.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 -1.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -1.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 -0.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 0.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 -1.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 0.3300 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 18 19 1 1 0 0 0 19 20 1 1 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 18 1 0 0 0 0 18 24 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 2 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 CH2OH M SVB 1 33 -2.3819 -0.0658 S SKP 8 ID FL3FE9GS0002 KNApSAcK_ID C00004120 NAME Baicalein 6-glucoside CAS_RN 28279-72-3 FORMULA C21H20O10 EXACTMASS 432.10564686 AVERAGEMASS 432.37749999999994 SMILES [C@@H]([C@@H]1Oc(c(O)2)c(O)cc(O3)c(C(=O)C=C(c(c4)cccc4)3)2)(O)[C@@H](O)[C@@H](O)C(O1)CO M END