1.0 2010-04-08 22:14:03 UTC 2019-11-26 03:16:56 UTC FDB018961 4-Hydroxy-7-oxociguatoxin Isolated from fish. 4-Hydroxy-7-oxociguatoxin is found in fishes. 3,4-Dihydro-4-hydroxy-7-oxociguatoxin 4-Hydroxy-7-oxociguatoxin C60H88O21 1145.3281 1144.581809878 (29Z)-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-16-(1,3,4-trihydroxybutyl)-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]-4,23,29-trien-14-one (29Z)-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-16-(1,3,4-trihydroxybutyl)-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]-4,23,29-trien-14-one 287732-85-8 CC1C(C)C2(CC(O)CO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC(=O)CC(OC1C%10O)C(O)CC(O)CO InChI=1S/C60H88O21/c1-26-14-41-43(20-48-54(78-41)28(3)52(67)58-55(79-48)27(2)29(4)60(81-58)23-32(64)25-69-60)73-45-22-51-59(5,80-46(45)15-26)50(66)21-44-35(75-51)9-7-6-8-34-36(72-44)10-11-38-37(70-34)12-13-39-42(71-38)19-49-57(76-39)53(68)56-47(74-49)18-30(62)17-40(77-56)33(65)16-31(63)24-61/h6-7,10-13,26-29,31-58,61,63-68H,8-9,14-25H2,1-5H3/b7-6- STINGUNOUQIMKH-SREVYHEPSA-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 Cyclic ketones Dialkyl ethers Hydrocarbon derivatives Ketals Monosaccharides Organic oxides Oxacyclic compounds Oxanes Oxepanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Ciguatera toxin fragment Cyclic ketone Dialkyl ether Ether Hydrocarbon derivative Ketal Ketone Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Polyol Primary alcohol Secondary alcohol Tetrahydrofuran logp 0.99 ALOGPS logs -3.89 ALOGPS solubility 1.46e-01 g/l ALOGPS logp 1 ChemAxon pka_strongest_acidic 12.85 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac (29Z)-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-16-(1,3,4-trihydroxybutyl)-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]-4,23,29-trien-14-one ChemAxon average_mass 1145.3281 ChemAxon mono_mass 1144.581809878 ChemAxon smiles CC1C(C)C2(CC(O)CO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC(=O)CC(OC1C%10O)C(O)CC(O)CO ChemAxon formula C60H88O21 ChemAxon inchi InChI=1S/C60H88O21/c1-26-14-41-43(20-48-54(78-41)28(3)52(67)58-55(79-48)27(2)29(4)60(81-58)23-32(64)25-69-60)73-45-22-51-59(5,80-46(45)15-26)50(66)21-44-35(75-51)9-7-6-8-34-36(72-44)10-11-38-37(70-34)12-13-39-42(71-38)19-49-57(76-39)53(68)56-47(74-49)18-30(62)17-40(77-56)33(65)16-31(63)24-61/h6-7,10-13,26-29,31-58,61,63-68H,8-9,14-25H2,1-5H3/b7-6- ChemAxon inchikey STINGUNOUQIMKH-SREVYHEPSA-N ChemAxon polar_surface_area 278.67 ChemAxon refractivity 284.04 ChemAxon polarizability 126.51 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 21 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 47841 Specdb::MsMs 47842 Specdb::MsMs 47843 Specdb::MsMs 125277 Specdb::MsMs 125278 Specdb::MsMs 125279 Specdb::MsMs 2826891 Specdb::MsMs 2826892 Specdb::MsMs 2826893 Specdb::MsMs 2856043 Specdb::MsMs 2856044 Specdb::MsMs 2856045 HMDB39391 #<Reference:0x000055ce335be710> Fishes Unknown generic