1.0 2010-04-08 22:09:29 UTC 2019-11-26 03:04:35 UTC FDB011124 Pacific Ciguatoxin 4A Isolated from Gambierdiscus toxicus and Scarus gibbus. A toxin isolated from various parrotfish (Scarus species) and named *Scaritoxin* or *SG 1* probably corresponds to a mixture of CTX 4A and 4B. Pacific Ciguatoxin 4A is found in fishes. (52S)-1,2,54-Trideoxy-1,2-didehydrociguatoxin 1,2-Didehydro-1,2,54-trideoxy-(52S)-ciguatoxin Ciguatoxin 4A Ciguatoxin, 1,2-didehydro-1,2,54-trideoxy-, (52S)- P-CTX 4A Pacific Ciguatoxin 4A Scaritoxin C60H84O16 1061.2994 1060.57593664 (29Z)-16-[(1Z)-buta-1,3-dien-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 (29Z)-16-[(1Z)-buta-1,3-dien-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 66231-73-0 CC1C(C)C2(CCCO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C=C InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8- QFYRPKKCVYDHFZ-KHGXCJAJSA-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 Secondary 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 Secondary alcohol Tetrahydrofuran logp 3.59 ALOGPS logs -5.66 ALOGPS solubility 2.30e-03 g/l ALOGPS logp 5.52 ChemAxon pka_strongest_acidic 12.92 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (29Z)-16-[(1Z)-buta-1,3-dien-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 ChemAxon average_mass 1061.2994 ChemAxon mono_mass 1060.57593664 ChemAxon smiles CC1C(C)C2(CCCO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C=C ChemAxon formula C60H84O16 ChemAxon inchi InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8- ChemAxon inchikey QFYRPKKCVYDHFZ-KHGXCJAJSA-N ChemAxon polar_surface_area 180.68 ChemAxon refractivity 280.28 ChemAxon polarizability 120.91 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 16 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 72372 Specdb::MsMs 72373 Specdb::MsMs 72374 Specdb::MsMs 131271 Specdb::MsMs 131272 Specdb::MsMs 131273 Specdb::MsMs 2841702 Specdb::MsMs 2841703 Specdb::MsMs 2841704 Specdb::MsMs 2864238 Specdb::MsMs 2864239 Specdb::MsMs 2864240 HMDB33124 #<Reference:0x000055ce331d2fc0> Fishes Unknown generic