1.0 2010-04-08 22:14:03 UTC 2019-11-26 03:16:56 UTC FDB018962 54-Deoxy-50-hydroxyciguatoxin Isolated from fish. 54-Deoxy-50-hydroxyciguatoxin is found in fishes. 54-Deoxy-50-hydroxyciguatoxin, 9CI C60H86O19 1111.3134 1110.57633057 (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-19,43,48,59-tetrol (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-19,43,48,59-tetrol 263336-54-5 CC1C2(CCCO2)OC2C(OC3CC4OC5CC6OC7C\C=C/CC8OC9C=CC%10OC%11C(CC%10OC9C=CC8OC7CC(O)C6(C)OC5CC(C)CC4OC3C(C)C2O)OC2CC=CC(OC2C%11O)\C=C/C(O)CO)C1(C)O InChI=1S/C60H86O19/c1-29-22-41-43(25-47-53(76-41)30(2)51(64)56-57(77-47)58(4,66)31(3)60(79-56)20-9-21-67-60)73-45-27-50-59(5,78-46(45)23-29)49(63)26-44-35(74-50)12-7-6-11-34-36(71-44)16-17-38-37(69-34)18-19-39-42(70-38)24-48-55(75-39)52(65)54-40(72-48)13-8-10-33(68-54)15-14-32(62)28-61/h6-8,10,14-19,29-57,61-66H,9,11-13,20-28H2,1-5H3/b7-6-,15-14- WWCIRTDYOZROQE-HXDWTSBLSA-N belongs to the class of organic compounds known as ciguatera toxins. These are lipid-soluble polyether compounds consisting of 13 to 14 rings fused by ether linkages into a most rigid ladder-like structure. Ciguatera toxins Organic compounds Phenylpropanoids and polyketides Ciguatera toxins Aliphatic heteropolycyclic compounds Dialkyl ethers Hydrocarbon derivatives Ketals Monosaccharides Oxacyclic compounds Oxanes Oxepanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Ciguatera toxin fragment Dialkyl ether Ether Hydrocarbon derivative Ketal Monosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Polyol Primary alcohol Secondary alcohol Tertiary alcohol Tetrahydrofuran logp 2.26 ALOGPS logs -4.48 ALOGPS solubility 3.72e-02 g/l ALOGPS logp 2.57 ChemAxon pka_strongest_acidic 12.8 ChemAxon pka_strongest_basic -3 ChemAxon iupac (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-19,43,48,59-tetrol ChemAxon average_mass 1111.3134 ChemAxon mono_mass 1110.57633057 ChemAxon smiles CC1C2(CCCO2)OC2C(OC3CC4OC5CC6OC7C\C=C/CC8OC9C=CC%10OC%11C(CC%10OC9C=CC8OC7CC(O)C6(C)OC5CC(C)CC4OC3C(C)C2O)OC2CC=CC(OC2C%11O)\C=C/C(O)CO)C1(C)O ChemAxon formula C60H86O19 ChemAxon inchi InChI=1S/C60H86O19/c1-29-22-41-43(25-47-53(76-41)30(2)51(64)56-57(77-47)58(4,66)31(3)60(79-56)20-9-21-67-60)73-45-27-50-59(5,78-46(45)23-29)49(63)26-44-35(74-50)12-7-6-11-34-36(71-44)16-17-38-37(69-34)18-19-39-42(70-38)24-48-55(75-39)52(65)54-40(72-48)13-8-10-33(68-54)15-14-32(62)28-61/h6-8,10,14-19,29-57,61-66H,9,11-13,20-28H2,1-5H3/b7-6-,15-14- ChemAxon inchikey WWCIRTDYOZROQE-HXDWTSBLSA-N ChemAxon polar_surface_area 241.37 ChemAxon refractivity 284.53 ChemAxon polarizability 123.62 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 19 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 44880 Specdb::MsMs 44881 Specdb::MsMs 44882 Specdb::MsMs 172323 Specdb::MsMs 172324 Specdb::MsMs 172325 Specdb::MsMs 2415439 Specdb::MsMs 2415440 Specdb::MsMs 2415441 Specdb::MsMs 2547338 Specdb::MsMs 2547339 Specdb::MsMs 2547340 HMDB39392 #<Reference:0x000055ce31c17960> Fishes Unknown generic