1.0 2010-04-08 22:09:35 UTC 2025-11-18 23:26:27 UTC FDB011347 Yessotoxin Toxic constituent of scallops (Patinopecten yessoensis). Yessotoxin is found in mollusks. C55H82O21S2 1143.357 1142.479001066 {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]nonatetracontan-14-yl}oxidanesulfonic acid {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]nonatetracontan-14-yl}oxidanesulfonic acid 112514-54-2 CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+ HCYDZFJGUKMTQB-NTCAYCPXSA-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 Alkyl sulfates Dialkyl ethers Hydrocarbon derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Oxepanes Secondary alcohols Sulfuric acid monoesters Tertiary alcohols Alcohol Aliphatic heteropolycyclic compound Alkyl sulfate Ciguatera toxin fragment Dialkyl ether Ether Hydrocarbon derivative Monosaccharide Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Tertiary alcohol logp 0.48 ALOGPS logs -4.50 ALOGPS solubility 3.63e-02 g/l ALOGPS logp -0.44 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]nonatetracontan-14-yl}oxidanesulfonic acid ChemAxon average_mass 1143.357 ChemAxon mono_mass 1142.479001066 ChemAxon smiles CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C ChemAxon formula C55H82O21S2 ChemAxon inchi InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+ ChemAxon inchikey HCYDZFJGUKMTQB-NTCAYCPXSA-N ChemAxon polar_surface_area 269.19 ChemAxon refractivity 275.59 ChemAxon polarizability 121.45 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 19 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 94386 Specdb::MsMs 94387 Specdb::MsMs 94388 Specdb::MsMs 158409 Specdb::MsMs 158410 Specdb::MsMs 158411 Specdb::MsMs 2805843 Specdb::MsMs 2805844 Specdb::MsMs 2805845 Specdb::MsMs 2875610 Specdb::MsMs 2875611 Specdb::MsMs 2875612 Specdb::NmrOneD 119318 Specdb::NmrOneD 119319 Specdb::NmrOneD 119320 Specdb::NmrOneD 119321 Specdb::NmrOneD 119322 Specdb::NmrOneD 119323 Specdb::NmrOneD 119324 Specdb::NmrOneD 119325 Specdb::NmrOneD 119326 Specdb::NmrOneD 119327 Specdb::NmrOneD 119328 Specdb::NmrOneD 119329 Specdb::NmrOneD 119330 Specdb::NmrOneD 119331 Specdb::NmrOneD 119332 Specdb::NmrOneD 119333 Specdb::NmrOneD 119334 Specdb::NmrOneD 119335 Specdb::NmrOneD 119336 Specdb::NmrOneD 119337 HMDB33320 #<Reference:0x000055ce32737610> Mollusks Unknown generic 6447