Mol:FL2FAAGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.4438 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4438 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 0.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5724 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5724 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 -1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 0.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 0.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2282 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7631 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 0.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 0.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -0.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -0.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 -0.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -1.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 0.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 0.8268 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 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 9 17 1 1 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 20 23 1 1 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 23 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 7 29 2 0 0 0 0 14 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 ^CH2OH M SBV 1 34 -5.6295 4.4908 S SKP 8 ID FL2FAAGS0003 KNApSAcK_ID C00000998 NAME Prunin CAS_RN 529-55-5 FORMULA C21H22O10 EXACTMASS 434.121296924 AVERAGEMASS 434.39338 SMILES C(O3)(c(c4)ccc(O)c4)([H])CC(=O)c(c31)c(cc(OC(O2)C(O)C(O)C(O)C2CO)c1)O M END