1.02010-04-08 22:09:29 UTC2019-11-26 03:04:35 UTCFDB011124Pacific Ciguatoxin 4AIsolated 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-didehydrociguatoxin1,2-Didehydro-1,2,54-trideoxy-(52S)-ciguatoxinCiguatoxin 4ACiguatoxin, 1,2-didehydro-1,2,54-trideoxy-, (52S)-P-CTX 4APacific Ciguatoxin 4AScaritoxinC60H84O161061.29941060.57593664(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-triol66231-73-0CC1C(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=CInChI=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 toxinsOrganic compoundsPhenylpropanoids and polyketidesCiguatera toxinsAliphatic heteropolycyclic compoundsDialkyl ethersHydrocarbon derivativesKetalsMonosaccharidesOxacyclic compoundsOxanesOxepanesPolyolsSecondary alcoholsTetrahydrofuransAcetalAlcoholAliphatic heteropolycyclic compoundCiguatera toxin fragmentDialkyl etherEtherHydrocarbon derivativeKetalMonosaccharideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxaneOxepanePolyolSecondary alcoholTetrahydrofuranlogp3.59logs-5.66solubility2.30e-03 g/llogp5.52pka_strongest_acidic12.92pka_strongest_basic-3.3iupac(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-triolaverage_mass1061.2994mono_mass1060.57593664smilesCC1C(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=CformulaC60H84O16inchiInChI=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-inchikeyQFYRPKKCVYDHFZ-KHGXCJAJSA-Npolar_surface_area180.68refractivity280.28polarizability120.91rotatable_bond_count2acceptor_count16donor_count3physiological_charge0formal_charge0Specdb::MsMs72372Specdb::MsMs72373Specdb::MsMs72374Specdb::MsMs131271Specdb::MsMs131272Specdb::MsMs131273Specdb::MsMs2841702Specdb::MsMs2841703Specdb::MsMs2841704Specdb::MsMs2864238Specdb::MsMs2864239Specdb::MsMs2864240HMDB33124#<Reference:0x0000555674e4b310>FishesUnknowngeneric