Mol:FL1CA9NR0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 39 42 0 0 0 0 0 0 0 0999 V2000 2.5339 -0.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 -0.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 -1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -0.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -0.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 0.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 -0.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 -1.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 -0.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 -1.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 0.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 2.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 2.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 2.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 0.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -2.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -1.9985 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 8 1 0 0 0 0 10 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 10 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 19 13 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 23 25 1 0 0 0 0 20 26 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 14 29 1 0 0 0 0 30 15 1 6 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 32 36 1 0 0 0 0 35 37 1 1 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 S SKP 8 ID FL1CA9NR0003 KNApSAcK_ID C00007135 NAME Neolinderachalcone CAS_RN 120217-40-5 FORMULA C35H44O4 EXACTMASS 528.323959896 AVERAGEMASS 528.72146 SMILES c(c2C(C=Cc(c4)cccc4)=O)(c(C(C=3)C(CCC3C)C(C)C)c(O)c(c2O)C(C=1)C(CCC1C)C(C)C)O M END