Mol:FL3FDKGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 49 53 0 0 0 0 0 0 0 0999 V2000 -1.4054 -1.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 -0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 -1.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 -2.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 -2.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 -1.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 -0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4525 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 -0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 -2.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8189 0.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 -0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 -2.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 1.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 -0.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 1.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8189 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 2.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6768 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6768 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3913 1.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3913 0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 2.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1058 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3089 -0.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8964 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0983 -0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3051 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7175 -0.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5156 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 -1.2118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1058 -0.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7214 -0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9281 0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7250 0.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 7 17 2 0 14 18 1 0 4 19 1 0 6 20 1 0 15 21 1 0 13 22 1 0 22 23 1 0 21 24 1 0 18 25 1 0 25 26 1 1 26 27 1 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 30 34 1 0 32 35 1 0 33 36 1 0 28 37 1 6 35 38 1 0 39 40 1 1 41 40 1 1 42 41 1 1 42 43 1 0 43 44 1 0 44 39 1 0 42 19 1 0 41 45 1 0 39 46 1 0 40 47 1 0 44 48 1 0 48 49 1 0 S SKP 9 AUTODRAW FALSE ID FL3FDKGS0002 KNApSAcK_ID NAME Tricin 4'-O- (threo-beta-guaiacylglyceryl) ether 7-O-glucopyranoside CAS_RN 462100-43-2 FORMULA C33H36O16 EXACTMASS 688.200335104 AVERAGEMASS 688.62934 SMILES c(O)(c1)c(OC)cc(C(C(Oc(c(OC)5)c(OC)cc(c5)C(O4)=CC(=O)c(c43)c(cc(c3)OC(C(O)2)OC(CO)C(O)C(O)2)O)CO)O)c1 M END