Mol:FLIHBCNF0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 34 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 1.5165 1.5291 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 2.2541 -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 -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 -0.0323 0.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 -0.3286 0.0000 C 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 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 2 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 8 11 1 0 0 0 0 11 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 11 2 0 0 0 0 1 2 1 0 0 0 0 9 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 13 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 14 1 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 7 27 1 0 0 0 0 27 28 1 0 0 0 0 3 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 27 28 M SBL 1 1 31 M SMT 1 OCH3 M SBV 1 31 -6.7708 4.4300 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 29 30 M SBL 2 1 33 M SMT 2 OCH3 M SBV 2 33 -6.7708 4.4300 S SKP 8 ID FLIHBCNF0001 KNApSAcK_ID C00009791 NAME Glabrescin CAS_RN 65893-96-1 FORMULA C23H20O7 EXACTMASS 408.120902994 AVERAGEMASS 408.40070000000003 SMILES c(c5)(ccc(c54)OCO4)C(=C(OC)1)C(=O)Oc(c2)c(c(c(C3)c2OC(C(C)=C)3)OC)1 M END