Mol:FLID1CNP0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 31 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 2.8974 -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 -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 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 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 15 1 0 0 0 0 1 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 2 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 S SKP 8 ID FLID1CNP0003 KNApSAcK_ID C00009652 NAME Neorautane CAS_RN 36284-97-6 FORMULA C21H20O5 EXACTMASS 352.13107375 AVERAGEMASS 352.3805 SMILES c(C36)(c(OCC(c(c(O6)4)cc(O5)c(OC5)c4)3)1)cc(C2)c(OC(C2)(C)C)c1 M END