Mol:FLIABCNF0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 28 32 0 0 0 0 0 0 0 0999 V2000 -1.2648 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 0.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 -0.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 0.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 -0.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 1.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8954 0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 1.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 -1.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -0.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 0.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 -0.3286 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 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 8 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 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 2 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 14 1 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 27 28 M SBL 1 1 31 M SMT 1 OCH3 M SBV 1 31 -5.9458 5.1106 S SKP 8 ID FLIABCNF0001 KNApSAcK_ID C00009509 NAME Glabrescione A CAS_RN 65893-95-0 FORMULA C22H18O6 EXACTMASS 378.110338308 AVERAGEMASS 378.37472 SMILES c(c51)(CC(C(C)=C)O5)c(c(C2=O)c(OC=C2c(c4)cc(O3)c(c4)OC3)c1)OC M END