Mol:FL2FA9GS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 33 0 0 0 0 0 0 0 0999 V2000 -1.1506 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 0.7174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5183 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1977 0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1977 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 1.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -0.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 -1.2823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0358 -1.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5403 -1.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0622 -1.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4096 -1.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 -1.3729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8224 -1.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3607 -2.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 -0.4712 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 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 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 11 1 0 0 0 0 7 17 2 0 0 0 0 1 18 1 0 0 0 0 3 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 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 19 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 CH2OH M SVB 1 32 -2.0947 -0.7233 S SKP 8 ID FL2FA9GS0002 KNApSAcK_ID C00008137 NAME Pinocembrin 5-O-glucoside CAS_RN 522-55-6 FORMULA C21H22O9 EXACTMASS 418.126382302 AVERAGEMASS 418.39398 SMILES [C@@H]([C@@H]1Oc(c4)c(C(=O)3)c(cc(O)4)OC(C3)c(c2)cccc2)(O)[C@@H](O)[C@@H](O)C(O1)CO M END