Mol:FLIDBCNP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 28 33 0 0 0 0 0 0 0 0999 V2000 -1.7267 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 -0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 -0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 -0.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 -1.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 -0.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 -0.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 -0.8081 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 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 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 7 17 1 0 0 0 0 1 2 1 0 0 0 0 12 17 1 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 21 1 0 0 0 0 21 2 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 15 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 32 M SMT 1 OCH3 M SBV 1 32 -6.3046 4.4455 S SKP 8 ID FLIDBCNP0001 KNApSAcK_ID C00009662 NAME Neorautanin CAS_RN 63343-93-1 FORMULA C22H22O6 EXACTMASS 382.141638436 AVERAGEMASS 382.40648000000004 SMILES c(c56)c(c(cc5OCO6)1)OC(c42)C1COc2cc(O3)c(c4OC)CCC3(C)C M END