1.0 2010-04-08 22:11:54 UTC 2019-11-26 03:11:46 UTC FDB015528 1-Desulfoyessotoxin Isolated from mussels. 1-Desulfoyessotoxin is found in mollusks. 1-Desulfoyessotoxin C55H82O18S 1063.294 1062.52218651 {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-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-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-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 255041-59-9 CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCO)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C InChI=1S/C55H82O18S/c1-10-11-28(2)12-15-51(5,58)50-30(4)20-39-38(68-50)26-46-55(9,71-39)49(57)48-42(67-46)24-41-47(69-48)29(3)13-16-53(7)44(66-41)27-43-54(8,73-53)17-14-31-32(65-43)21-34-33(62-31)22-35-36(63-34)23-40-37(64-35)25-45(72-74(59,60)61)52(6,70-40)18-19-56/h10,12,15,29,31-50,56-58H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,59,60,61)/b15-12+ STPLAPGVFWFJCX-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 Primary alcohols 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 Primary alcohol Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Tertiary alcohol logp 1.70 ALOGPS logs -4.67 ALOGPS solubility 2.26e-02 g/l ALOGPS logp 1.55 ChemAxon pka_strongest_acidic -1.7 ChemAxon pka_strongest_basic -2.4 ChemAxon iupac {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-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 1063.294 ChemAxon mono_mass 1062.52218651 ChemAxon smiles CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCO)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C ChemAxon formula C55H82O18S ChemAxon inchi InChI=1S/C55H82O18S/c1-10-11-28(2)12-15-51(5,58)50-30(4)20-39-38(68-50)26-46-55(9,71-39)49(57)48-42(67-46)24-41-47(69-48)29(3)13-16-53(7)44(66-41)27-43-54(8,73-53)17-14-31-32(65-43)21-34-33(62-31)22-35-36(63-34)23-40-37(64-35)25-45(72-74(59,60)61)52(6,70-40)18-19-56/h10,12,15,29,31-50,56-58H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,59,60,61)/b15-12+ ChemAxon inchikey STPLAPGVFWFJCX-NTCAYCPXSA-N ChemAxon polar_surface_area 225.82 ChemAxon refractivity 265.6 ChemAxon polarizability 115.95 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 17 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 99360 Specdb::MsMs 99361 Specdb::MsMs 99362 Specdb::MsMs 164493 Specdb::MsMs 164494 Specdb::MsMs 164495 Specdb::MsMs 3054506 Specdb::MsMs 3054507 Specdb::MsMs 3054508 Specdb::MsMs 3115788 Specdb::MsMs 3115789 Specdb::MsMs 3115790 HMDB36612 #<Reference:0x000055ce3073da80> Mollusks Unknown generic 6447