Mol:FL7AAGGL0055
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 72 78 0 0 0 0 0 0 0 0999 V2000 -3.3969 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 0.6646 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.2375 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 1.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 -1.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 0.5869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 -1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 2.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 0.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -2.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -3.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 -2.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -2.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -2.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -2.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 -3.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -3.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 -3.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 -2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -1.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 -0.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -2.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 -2.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1138 -1.2974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 -1.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -1.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 -4.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3612 -3.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8982 -2.9910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 -2.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 -2.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3742 -2.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 5.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 4.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 3.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 3.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 3.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 4.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 5.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 5.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 3.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 4.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 5.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -2.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 -2.9601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 -3.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 -3.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -3.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -4.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 -5.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -4.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5155 -4.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -3.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 -5.4035 0.0000 O 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 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 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 11 1 0 0 0 0 14 17 1 0 0 0 0 8 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 15 21 1 0 0 0 0 13 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 28 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 18 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 33 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 22 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 29 1 0 0 0 0 51 52 1 1 0 0 0 52 53 1 1 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 51 1 0 0 0 0 51 57 1 0 0 0 0 52 58 1 0 0 0 0 53 59 1 0 0 0 0 56 60 1 0 0 0 0 60 61 1 0 0 0 0 21 54 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 66 1 0 0 0 0 69 72 1 0 0 0 0 43 62 1 0 0 0 0 S SKP 8 ID FL7AAGGL0055 KNApSAcK_ID C00014806 NAME Ternatin C3 CAS_RN 215378-76-0 FORMULA C45H49O27 EXACTMASS 1021.2461213619999 AVERAGEMASS 1021.8543599999999 SMILES C(O)(C7O)C(CO)OC(C7O)Oc(c3)c(c(cc3c(c5OC(O6)C(O)C(C(O)C6COC(CC(O)=O)=O)O)[o+1]c(c(c5)4)cc(cc(O)4)O)OC(O1)C(O)C(O)C(C1COC(C=Cc(c2)ccc(c2)O)=O)O)O M END