Mol:FLIHBCNP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 33 0 0 0 0 0 0 0 0999 V2000 -1.4296 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 1.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 -0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 -0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 0.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 1.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 -1.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 -1.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 -0.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 1.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 -0.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 -0.4773 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 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 14 1 0 0 0 0 7 21 1 0 0 0 0 1 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 2 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 28 29 M SBL 1 1 32 M SMT 1 OCH3 M SBV 1 32 -5.6362 5.4981 S SKP 8 ID FLIHBCNP0001 KNApSAcK_ID C00009789 NAME Robustin CAS_RN 22044-61-7 FORMULA C22H18O7 EXACTMASS 394.10525293 AVERAGEMASS 394.37412000000006 SMILES c(c21)c(C(C5=O)=C(c(c(O5)3)c(c(C=4)c(OC(C4)(C)C)c3)OC)O)ccc1OCO2 M END