Mol:FL7AAGGL0054
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 105114 0 0 0 0 0 0 0 0999 V2000 -7.4746 0.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4746 -0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7602 -0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0457 -0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0457 0.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7602 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3312 -0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 -0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 0.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3312 1.1920 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -3.8402 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 2.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 2.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 2.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 -0.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0546 1.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7602 -1.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 3.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9527 -2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1929 -2.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 -2.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6713 -1.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 -2.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6608 -1.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2705 -2.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7071 -2.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 -2.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7116 -3.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4389 -3.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9759 -2.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6293 -2.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3566 -2.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8936 -1.5335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4519 -1.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0791 5.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 5.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0043 4.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 3.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 4.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 4.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7249 5.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5046 5.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 4.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3729 5.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 5.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 0.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 0.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 -0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 -0.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 -0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -2.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -1.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 -1.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 -1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8752 -1.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2934 -1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 -0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 -0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -1.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5079 -1.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7651 -1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5491 -2.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8350 -2.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0510 -2.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9071 -1.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6646 -1.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9759 -3.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6345 -2.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5948 -3.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2103 -4.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6745 -4.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3864 -4.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9745 -4.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1506 -4.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 -4.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 -4.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 -4.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 -4.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 -4.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 -5.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 -5.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 -5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 -4.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 -5.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -4.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 -4.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 -5.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -5.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -5.9310 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 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 29 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 1 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 40 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 42 48 1 0 0 0 0 45 49 1 0 0 0 0 49 50 1 0 0 0 0 21 43 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 1 0 0 0 54 53 1 1 0 0 0 55 54 1 1 0 0 0 55 56 1 0 0 0 0 56 51 1 0 0 0 0 51 57 1 0 0 0 0 56 58 1 0 0 0 0 55 59 1 0 0 0 0 54 60 1 0 0 0 0 60 61 1 0 0 0 0 52 22 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 61 62 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 1 0 0 0 76 75 1 1 0 0 0 77 76 1 1 0 0 0 77 78 1 0 0 0 0 78 73 1 0 0 0 0 73 79 1 0 0 0 0 78 80 1 0 0 0 0 77 81 1 0 0 0 0 76 82 1 0 0 0 0 82 83 1 0 0 0 0 74 72 1 0 0 0 0 84 85 2 0 0 0 0 84 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 93 88 1 0 0 0 0 91 94 1 0 0 0 0 83 84 1 0 0 0 0 95 96 1 1 0 0 0 96 97 1 1 0 0 0 98 97 1 1 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100 95 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 95103 1 0 0 0 0 96104 1 0 0 0 0 97105 1 0 0 0 0 98 94 1 0 0 0 0 S SKP 8 ID FL7AAGGL0054 KNApSAcK_ID C00014805 NAME Ternatin C2 CAS_RN 215378-74-8 FORMULA C66H75O39 EXACTMASS 1491.3885476579999 AVERAGEMASS 1492.2783 SMILES C(=CC(OCC(C5O)OC(Oc(c(O)6)cc(c([o+1]9)c(cc(c(O)%10)c9cc(c%10)O)OC(C(O)8)OC(C(O)C8O)COC(=O)CC(=O)O)cc6OC(O7)C(C(C(O)C7CO)O)O)C(O)C(O)5)=O)c(c4)ccc(c4)OC(C1O)OC(COC(C=Cc(c2)ccc(OC(O3)C(C(C(C(CO)3)O)O)O)c2)=O)C(C1O)O M END