1.0 2010-04-08 22:11:54 UTC 2019-11-26 03:11:46 UTC FDB015531 Homoyessotoxin Isolated from mussels. Homoyessotoxin is found in mollusks. 3-De(2-(sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)-yessotoxin 3-de(2-(sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)yessotoxin Homoyessotoxin Yessotoxin, 3-de(2-(sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)- C56H84O21S2 1157.384 1156.49465113 {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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-[3-(sulfooxy)propyl]-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 196309-94-1 CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C InChI=1S/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b17-13+ RVOXLHZDVJPIKK-GHRIWEEISA-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 0.58 ALOGPS logs -4.64 ALOGPS solubility 2.68e-02 g/l ALOGPS logp 0.15 ChemAxon pka_strongest_acidic -2.2 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-[3-(sulfooxy)propyl]-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 1157.384 ChemAxon mono_mass 1156.49465113 ChemAxon smiles CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C ChemAxon formula C56H84O21S2 ChemAxon inchi InChI=1S/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b17-13+ ChemAxon inchikey RVOXLHZDVJPIKK-GHRIWEEISA-N ChemAxon polar_surface_area 269.19 ChemAxon refractivity 280.24 ChemAxon polarizability 122.97 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 19 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 76410 Specdb::MsMs 76411 Specdb::MsMs 76412 Specdb::MsMs 136236 Specdb::MsMs 136237 Specdb::MsMs 136238 Specdb::MsMs 3047801 Specdb::MsMs 3047802 Specdb::MsMs 3047803 Specdb::MsMs 3095689 Specdb::MsMs 3095690 Specdb::MsMs 3095691 HMDB36615 #<Reference:0x000055ce31cc73b0> Mollusks Unknown generic 6447