Mrv0541 08251413532D 112124 0 0 1 0 999 V2000 10.4596 -13.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2873 -8.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0513 -12.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 -7.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0096 -11.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4918 -7.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1006 -7.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1333 -9.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 -9.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5949 -8.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2750 -7.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3340 -8.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3109 -9.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7397 -7.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9503 -7.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1532 -9.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9756 -9.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6520 -7.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4744 -7.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 -9.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 -8.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6296 -12.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1512 -12.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5665 -9.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -10.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1524 -10.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5203 -9.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1314 -7.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4096 -12.4683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7066 -8.6312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1399 -11.2682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9087 -8.4213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.3419 -7.2907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3481 -8.1790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7085 -8.1491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5012 -9.0272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5893 -8.9655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1904 -8.0312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4372 -8.8184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0383 -7.8841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.7470 -9.1133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2682 -11.4578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9191 -8.7004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5371 -10.6779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1486 -9.5386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0587 -10.5854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4201 -11.3270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1862 -10.2122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3331 -8.9069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5098 -10.8809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3433 -9.9594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4393 -10.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2188 -7.7856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9173 -10.9921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9238 -9.4271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8662 -8.2970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4523 -8.0905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3431 -10.0131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7046 -10.7011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3281 -9.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.7335 -6.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1546 -6.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6971 -11.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7428 -11.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3380 -6.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -8.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5788 -7.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4210 -7.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2066 -9.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9732 -9.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9804 -9.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2787 -10.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6978 -9.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8049 -7.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -11.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7440 -9.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2431 -11.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5453 -9.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1868 -6.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6493 -8.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9270 -8.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7630 -6.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3595 -11.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4894 -7.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3982 -11.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 -9.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5292 -8.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1460 -8.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9006 -8.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2032 -8.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3765 -8.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0067 -8.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6209 -8.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2511 -8.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5342 -8.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0917 -11.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6857 -8.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7272 -10.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4070 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5118 -11.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8817 -10.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3668 -10.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0996 -8.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3225 -10.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1682 -9.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6944 -10.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9854 -7.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7075 -11.7900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1999 -10.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6879 -8.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5714 -7.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 -10.6257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 2 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 15 14 2 0 0 0 0 17 16 2 0 0 0 0 19 18 2 0 0 0 0 20 9 1 0 0 0 0 21 9 1 0 0 0 0 29 1 1 1 0 0 0 29 22 1 0 0 0 0 29 23 1 0 0 0 0 30 2 1 6 0 0 0 31 3 1 1 0 0 0 32 4 1 6 0 0 0 32 30 1 0 0 0 0 33 14 1 0 0 0 0 33 28 1 0 0 0 0 34 10 1 0 0 0 0 34 15 1 1 0 0 0 35 11 1 0 0 0 0 36 12 1 0 0 0 0 37 16 1 0 0 0 0 37 35 1 0 0 0 0 38 18 1 0 0 0 0 39 17 1 0 0 0 0 39 38 1 0 0 0 0 40 19 1 0 0 0 0 41 13 1 0 0 0 0 42 22 1 0 0 0 0 43 24 1 0 0 0 0 43 40 1 0 0 0 0 44 25 1 0 0 0 0 44 42 1 0 0 0 0 45 26 1 0 0 0 0 45 36 1 0 0 0 0 46 27 1 0 0 0 0 47 23 1 0 0 0 0 47 46 1 0 0 0 0 48 25 1 0 0 0 0 49 24 1 0 0 0 0 50 26 1 0 0 0 0 51 27 1 0 0 0 0 52 31 1 0 0 0 0 54 31 1 0 0 0 0 54 48 1 0 0 0 0 55 30 1 0 0 0 0 56 41 1 0 0 0 0 56 53 1 0 0 0 0 57 49 1 0 0 0 0 57 53 1 0 0 0 0 58 52 1 0 0 0 0 58 55 1 0 0 0 0 59 5 1 1 0 0 0 59 50 1 0 0 0 0 59 51 1 0 0 0 0 60 20 1 0 0 0 0 60 32 1 0 0 0 0 61 28 1 0 0 0 0 33 62 1 1 0 0 0 50 63 1 6 0 0 0 52 64 1 6 0 0 0 53 65 1 6 0 0 0 66 21 1 0 0 0 0 60 66 1 1 0 0 0 67 34 1 0 0 0 0 67 56 1 0 0 0 0 68 35 1 0 0 0 0 68 38 1 0 0 0 0 69 39 1 0 0 0 0 69 43 1 0 0 0 0 70 37 1 0 0 0 0 70 45 1 0 0 0 0 71 41 1 0 0 0 0 71 49 1 0 0 0 0 72 44 1 0 0 0 0 72 46 1 0 0 0 0 73 36 1 0 0 0 0 73 51 1 0 0 0 0 74 40 1 0 0 0 0 74 57 1 0 0 0 0 75 42 1 0 0 0 0 75 54 1 0 0 0 0 76 48 1 0 0 0 0 76 55 1 0 0 0 0 77 47 1 0 0 0 0 77 59 1 0 0 0 0 78 58 1 0 0 0 0 78 60 1 0 0 0 0 79 6 1 0 0 0 0 80 7 1 0 0 0 0 81 14 1 0 0 0 0 82 15 1 0 0 0 0 29 83 1 1 0 0 0 30 84 1 1 0 0 0 31 85 1 6 0 0 0 32 86 1 6 0 0 0 33 87 1 1 0 0 0 34 88 1 6 0 0 0 35 89 1 6 0 0 0 36 90 1 6 0 0 0 37 91 1 1 0 0 0 38 92 1 6 0 0 0 39 93 1 1 0 0 0 40 94 1 6 0 0 0 41 95 1 1 0 0 0 42 96 1 1 0 0 0 43 97 1 1 0 0 0 44 98 1 6 0 0 0 45 99 1 1 0 0 0 46100 1 6 0 0 0 47101 1 1 0 0 0 48102 1 6 0 0 0 49103 1 1 0 0 0 50104 1 6 0 0 0 51105 1 6 0 0 0 52106 1 1 0 0 0 53107 1 1 0 0 0 54108 1 1 0 0 0 55109 1 6 0 0 0 56110 1 6 0 0 0 57111 1 6 0 0 0 58112 1 1 0 0 0 M END > T3D2465 > t3db > [H]\C(=C(\[H])[C@]1([H])O[C@@]2([H])[C@]([H])(CC=C1)O[C@]1([H])C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@]([H])(O)[C@]7(C)O[C@]8([H])C[C@]([H])(C)C[C@]9([H])O[C@@]%10([H])[C@]([H])(C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C\C([H])=C([H])\C[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]2([H])O)O[C@]1([H])[C@@]([H])(C)[C@]([H])(C)[C@@]2(CCCO2)O[C@@]1([H])[C@@]([H])(O)[C@]%10([H])C)[C@]([H])(O)CO > InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6+,15-14+/t29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1 > RWSYPPRKMNWNII-FWACGEDCSA-N > C60H86O18 > 1095.314 > 1094.581415948 > 18 > 164 > 123.63754103886188 > 0 > 5 > 0 > 0 > (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol > 2.38 > 3.466614291333335 > -5.01 > 0 > 13 > 0 > 13.488581365835767 > 12.884098088117309 > -2.9539993342725523 > 221.1399999999999 > 283.3675999999998 > 3 > 0 > 1.06e-02 g/l > (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol > 0 > T3D2465 > 54-Deoxyciguatoxin > 139341-09-6 > 52-Epiciguatoxin 3; Ciguatoxin CTX 3; CTX 3; P-CTX 3; Pacific Ciguatoxin 3 > Organic Compound; Ether; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound $$$$