Mrv0541 02241208342D 79 91 0 0 0 0 999 V2000 3.4823 3.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 3.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 3.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7763 -1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5356 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 4.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 3.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7669 3.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 1.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 0.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -0.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8919 1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 1.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -1.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1326 -1.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1326 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 -0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9812 0.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 1.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 1.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 -0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 -0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 1.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 0.4207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3968 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3968 -0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1200 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9578 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4956 -1.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6580 -1.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4638 -1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9452 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3813 -3.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6580 -2.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 1.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 3.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 3.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1200 0.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 -0.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 -0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 -1.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 -1.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 -1.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4830 -1.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8421 -0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8421 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4830 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2890 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6879 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2890 -1.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7704 -1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4472 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2423 -3.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1626 -4.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7704 -2.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4185 -4.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6082 -2.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 56 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 47 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 52 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 60 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 63 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 58 1 0 0 0 0 43 44 1 0 0 0 0 43 64 1 0 0 0 0 44 45 1 0 0 0 0 44 66 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 51 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 77 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 76 1 0 0 0 0 56 57 1 0 0 0 0 58 67 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 65 66 1 0 0 0 0 65 71 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 79 1 0 0 0 0 75 78 1 0 0 0 0 M END > CHEM032724 > chemdb > CC1C(C)C2(CC(O)CO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C(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- > VYVRIXWNTVOIRD-ZBXVJARNSA-N > C60H86O19 > 1111.3134 > 1110.57633057 > 19 > 120.90828656531016 > 0 > 6 > 0 > 0 > (29Z)-16-[(1Z)-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-4',19,48,59-tetrol > 1.86 > 2.757961526333336 > -4.56 > 0 > 13 > 0 > 13.441243696762005 > 12.867226674722946 > -2.9539993342725523 > 241.36999999999995 > 284.1614999999998 > 3 > 0 > 3.10e-02 g/l > (29Z)-16-[(1Z)-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-4',19,48,59-tetrol > 0 > 52-Epiciguatoxin > 189013-49-8 > 52,54-Diepiciguatoxin; 54-Epiciguatoxin $$$$