Marvin 09080610572D 101113 0 0 1 0 999 V2000 12.3233 -8.8464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1015 -9.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8642 -8.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6243 -7.0782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2831 -8.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4985 -6.9965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1131 -7.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1456 -7.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1267 -9.5887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5774 -9.0329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9037 -9.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6694 -8.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0696 -8.1073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3335 -7.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6372 -10.5159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3739 -10.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3821 -9.7773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0372 -10.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8005 -9.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1252 -11.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3580 -10.9577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6149 -9.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1029 -10.2191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8459 -11.5478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0787 -11.3994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3358 -10.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8237 -10.6609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9181 -12.0851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3329 -11.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -12.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 -10.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0889 -10.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0155 -6.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1302 -5.5754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9794 -6.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7053 -5.4280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8823 -5.1224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3814 -4.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2345 -4.0025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7354 -4.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4115 -3.6969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0325 -3.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0457 -2.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3380 -2.8136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3512 -2.0760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9721 -2.0156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1491 -1.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2120 -2.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7201 -2.1798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4802 -1.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3542 -1.3818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5722 -2.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2687 -1.8568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7500 -0.5983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6094 -0.4190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2853 -0.9792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0205 -2.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7889 -1.8854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0536 -0.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8054 -1.0078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7573 -0.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5620 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4843 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9817 -0.5438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6609 -12.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 -12.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 -13.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8685 -13.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 -14.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 -14.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3987 -12.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4799 -12.2171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6707 -11.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0455 -11.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8175 -10.3436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6942 -9.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4380 -6.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5185 -5.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0769 -4.3379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8383 -3.6666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0462 -3.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7463 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1466 -12.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1593 -3.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8150 0.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4888 -9.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 -9.3977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1306 -8.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8810 -8.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5199 -7.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8330 -6.9326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4476 -3.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7220 -1.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8592 -0.5941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3863 -0.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1976 0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4285 -2.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6456 -0.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3434 -5.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0743 -4.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2417 -2.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 5 3 2 0 0 0 0 7 5 1 0 0 0 0 7 6 1 0 0 0 0 4 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 1 11 1 0 0 0 0 14 12 2 0 0 0 0 13 1 1 0 0 0 0 14 13 1 0 0 0 0 16 15 1 0 0 0 0 18 16 2 0 0 0 0 19 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 9 10 1 0 0 0 0 20 15 1 0 0 0 0 17 15 1 0 0 0 0 21 20 1 0 0 0 0 22 17 1 0 0 0 0 23 22 1 0 0 0 0 24 21 1 0 0 0 0 23 21 1 0 0 0 0 25 24 1 0 0 0 0 26 23 1 0 0 0 0 27 26 1 0 0 0 0 29 28 1 0 0 0 0 30 28 1 0 0 0 0 31 29 2 0 0 0 0 25 30 1 0 0 0 0 32 31 1 0 0 0 0 27 25 1 0 0 0 0 32 27 1 0 0 0 0 13 8 1 0 0 0 0 33 4 1 0 0 0 0 6 4 1 0 0 0 0 34 33 1 0 0 0 0 35 6 1 0 0 0 0 37 34 1 0 0 0 0 36 35 1 0 0 0 0 38 36 1 0 0 0 0 37 36 1 0 0 0 0 39 38 1 0 0 0 0 40 37 1 0 0 0 0 41 40 1 0 0 0 0 42 39 1 0 0 0 0 41 39 1 0 0 0 0 44 42 1 0 0 0 0 43 41 1 0 0 0 0 45 43 1 0 0 0 0 47 45 1 0 0 0 0 47 46 1 0 0 0 0 48 44 1 0 0 0 0 46 44 1 0 0 0 0 49 48 1 0 0 0 0 50 46 1 0 0 0 0 51 50 1 0 0 0 0 52 49 1 0 0 0 0 51 49 1 0 0 0 0 53 52 1 0 0 0 0 54 51 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 53 1 0 0 0 0 56 53 1 0 0 0 0 58 57 1 0 0 0 0 59 56 1 0 0 0 0 60 58 1 0 0 0 0 60 59 1 0 0 0 0 60 61 1 1 0 0 0 62 60 1 0 0 0 0 63 61 1 0 0 0 0 64 62 1 0 0 0 0 64 63 1 0 0 0 0 65 28 1 0 0 0 0 66 65 2 0 0 0 0 67 66 1 0 0 0 0 68 67 1 0 0 0 0 69 68 1 0 0 0 0 67 70 1 6 0 0 0 28 71 1 6 0 0 0 25 72 1 6 0 0 0 21 73 1 6 0 0 0 15 74 1 6 0 0 0 9 75 1 6 0 0 0 1 76 1 6 0 0 0 6 77 1 6 0 0 0 36 78 1 6 0 0 0 39 79 1 6 0 0 0 44 80 1 6 0 0 0 49 81 1 6 0 0 0 45 82 1 6 0 0 0 24 83 1 6 0 0 0 57 84 1 6 0 0 0 55 85 1 6 0 0 0 27 86 1 1 0 0 0 23 87 1 1 0 0 0 17 88 1 1 0 0 0 10 89 1 1 0 0 0 13 90 1 1 0 0 0 4 91 1 1 0 0 0 41 92 1 1 0 0 0 46 93 1 1 0 0 0 51 94 1 1 0 0 0 56 95 1 1 0 0 0 54 96 1 1 0 0 0 58 97 1 1 0 0 0 64 98 1 1 0 0 0 34 99 1 1 0 0 0 37100 1 1 0 0 0 53101 1 6 0 0 0 M END > CHEBI:36467 > ciguatoxin CTX1B > A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered rings and a spiro-fused five-membered ring. A commonly encountered fish toxin. > 3 > Pacific ciguatoxin 1; CTX 1; CTX; Ciguatoxin CTX 1; Ciguatoxin 1 > (2R,2'R,3a'S,4S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'Z,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,26'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-2',5',9',10',37a'-pentamethyl-1',3',3a',4,4a',5,5',6',6a',9',10',10a',11a',12',12a',13a',14',14a',15a',16',19',19a',20a',22a',23a',24',24a',26',29',29a',30a',31',31a',32a',34a',35a',36',37',37a',38a'-tetracontahydro-2'H,3H-spiro[furan-2,8'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':6,7]oxepino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-4,6',24',37'-tetrol > C60H86O19 > 1111.31344 > 1110.57633 > 0 > [H][C@]12C\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])O[C@]([H])(C=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C=C[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2)\C=C\[C@H](O)CO > InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,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 > VYVRIXWNTVOIRD-LRHBOZQDSA-N > 5374716 > 11050-21-8 > 8471628 > 11050-21-8 > C16762 > 12429578; 18280027; 18348309; 19294712; 22575284; 9113373 $$$$