1.0 2010-04-08 22:11:54 UTC 2019-11-26 03:11:47 UTC FDB015539 Carboxyyessotoxin Constituent of the mussel Mytilus galloprovincialis. Carboxyyessotoxin is found in mollusks. Carboxyyessotoxin C55H82O23S2 1175.356 1174.46883031 (3E)-5-hydroxy-5-[34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-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-40-yl]-2-(prop-2-en-1-yl)hex-3-enoic acid (3E)-5-hydroxy-5-[34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-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-40-yl]-2-(prop-2-en-1-yl)hex-3-enoic acid 262842-91-1 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(CC=C)C(O)=O InChI=1S/C55H82O23S2/c1-9-10-29(50(57)58)12-14-51(4,59)49-28(3)19-38-37(73-49)25-45-55(8,76-38)48(56)47-41(72-45)23-40-46(74-47)27(2)11-15-53(6)43(71-40)26-42-54(7,78-53)16-13-30-31(70-42)20-33-32(67-30)21-34-35(68-33)22-39-36(69-34)24-44(77-80(63,64)65)52(5,75-39)17-18-66-79(60,61)62/h9,12,14,27,29-49,56,59H,1,3,10-11,13,15-26H2,2,4-8H3,(H,57,58)(H,60,61,62)(H,63,64,65)/b14-12+ BQABHFBKXNDLTF-WYMLVPIESA-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 Branched fatty acids Carbonyl compounds Carboxylic acids Dialkyl ethers Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Monocarboxylic acids and derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Oxepanes Secondary alcohols Sulfated fatty acids Sulfuric acid monoesters Tertiary alcohols Unsaturated fatty acids Alcohol Aliphatic heteropolycyclic compound Alkyl sulfate Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Ciguatera toxin fragment Dialkyl ether Ether Fatty acid Fatty acyl Heterocyclic fatty acid Hydrocarbon derivative Hydroxy fatty acid Medium-chain fatty acid Monocarboxylic acid or derivatives Monosaccharide Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Secondary alcohol Sulfate-ester Sulfated fatty acid Sulfuric acid ester Sulfuric acid monoester Tertiary alcohol Unsaturated fatty acid logp 0.34 ALOGPS logs -4.28 ALOGPS solubility 6.22e-02 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac (3E)-5-hydroxy-5-[34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-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-40-yl]-2-(prop-2-en-1-yl)hex-3-enoic acid ChemAxon average_mass 1175.356 ChemAxon mono_mass 1174.46883031 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(CC=C)C(O)=O ChemAxon formula C55H82O23S2 ChemAxon inchi InChI=1S/C55H82O23S2/c1-9-10-29(50(57)58)12-14-51(4,59)49-28(3)19-38-37(73-49)25-45-55(8,76-38)48(56)47-41(72-45)23-40-46(74-47)27(2)11-15-53(6)43(71-40)26-42-54(7,78-53)16-13-30-31(70-42)20-33-32(67-30)21-34-35(68-33)22-39-36(69-34)24-44(77-80(63,64)65)52(5,75-39)17-18-66-79(60,61)62/h9,12,14,27,29-49,56,59H,1,3,10-11,13,15-26H2,2,4-8H3,(H,57,58)(H,60,61,62)(H,63,64,65)/b14-12+ ChemAxon inchikey BQABHFBKXNDLTF-WYMLVPIESA-N ChemAxon polar_surface_area 306.49 ChemAxon refractivity 277.51 ChemAxon polarizability 123.64 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 21 ChemAxon donor_count 5 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 95274 Specdb::MsMs 95275 Specdb::MsMs 95276 Specdb::MsMs 159498 Specdb::MsMs 159499 Specdb::MsMs 159500 Specdb::MsMs 3045703 Specdb::MsMs 3045704 Specdb::MsMs 3045705 Specdb::MsMs 3095299 Specdb::MsMs 3095300 Specdb::MsMs 3095301 Specdb::NmrOneD 136710 Specdb::NmrOneD 136711 Specdb::NmrOneD 136712 Specdb::NmrOneD 136713 Specdb::NmrOneD 136714 Specdb::NmrOneD 136715 Specdb::NmrOneD 136716 Specdb::NmrOneD 136717 Specdb::NmrOneD 136718 Specdb::NmrOneD 136719 Specdb::NmrOneD 136720 Specdb::NmrOneD 136721 Specdb::NmrOneD 136722 Specdb::NmrOneD 136723 Specdb::NmrOneD 136724 Specdb::NmrOneD 136725 Specdb::NmrOneD 136726 Specdb::NmrOneD 136727 Specdb::NmrOneD 136728 Specdb::NmrOneD 136729 HMDB36622 #<Reference:0x000055ce322bf0d8> Mollusks Unknown generic 6447