1.0 2010-04-08 22:14:36 UTC 2019-11-26 03:17:54 UTC FDB019823 Carboxyhomoyessotoxin Isolated from Adriatic mussels. Carboxyhomoyessotoxin is found in mollusks. Carboxyhomoyessotoxin C56H84O23S2 1189.382 1188.484480374 (3E)-5-hydroxy-5-[34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-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-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-[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-40-yl]-2-(prop-2-en-1-yl)hex-3-enoic acid 292850-13-6 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(CC=C)C(O)=O InChI=1S/C56H84O23S2/c1-9-11-30(51(58)59)13-16-52(4,60)50-29(3)20-39-38(74-50)26-46-56(8,77-39)49(57)48-42(73-46)24-41-47(75-48)28(2)12-17-54(6)44(72-41)27-43-55(7,79-54)18-14-31-32(71-43)21-34-33(68-31)22-35-36(69-34)23-40-37(70-35)25-45(78-81(64,65)66)53(5,76-40)15-10-19-67-80(61,62)63/h9,13,16,28,30-50,57,60H,1,3,10-12,14-15,17-27H2,2,4-8H3,(H,58,59)(H,61,62,63)(H,64,65,66)/b16-13+ NWJHPOGGOSFSPA-DTQAZKPQSA-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 0.40 ALOGPS logs -4.44 ALOGPS solubility 4.32e-02 g/l ALOGPS logp -0.57 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-[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-40-yl]-2-(prop-2-en-1-yl)hex-3-enoic acid ChemAxon average_mass 1189.382 ChemAxon mono_mass 1188.484480374 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(CC=C)C(O)=O ChemAxon formula C56H84O23S2 ChemAxon inchi InChI=1S/C56H84O23S2/c1-9-11-30(51(58)59)13-16-52(4,60)50-29(3)20-39-38(74-50)26-46-56(8,77-39)49(57)48-42(73-46)24-41-47(75-48)28(2)12-17-54(6)44(72-41)27-43-55(7,79-54)18-14-31-32(71-43)21-34-33(68-31)22-35-36(69-34)23-40-37(70-35)25-45(78-81(64,65)66)53(5,76-40)15-10-19-67-80(61,62)63/h9,13,16,28,30-50,57,60H,1,3,10-12,14-15,17-27H2,2,4-8H3,(H,58,59)(H,61,62,63)(H,64,65,66)/b16-13+ ChemAxon inchikey NWJHPOGGOSFSPA-DTQAZKPQSA-N ChemAxon polar_surface_area 306.49 ChemAxon refractivity 282.15 ChemAxon polarizability 125.1 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 21 ChemAxon donor_count 5 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 293542 Specdb::MsMs 293543 Specdb::MsMs 293544 Specdb::MsMs 334030 Specdb::MsMs 334031 Specdb::MsMs 334032 Specdb::MsMs 2807384 Specdb::MsMs 2807385 Specdb::MsMs 2807386 Specdb::MsMs 2898783 Specdb::MsMs 2898784 Specdb::MsMs 2898785 Specdb::NmrOneD 38522 Specdb::NmrOneD 38523 Specdb::NmrOneD 38524 Specdb::NmrOneD 38525 Specdb::NmrOneD 38526 Specdb::NmrOneD 38527 Specdb::NmrOneD 38528 Specdb::NmrOneD 38529 Specdb::NmrOneD 38530 Specdb::NmrOneD 38531 Specdb::NmrOneD 38532 Specdb::NmrOneD 38533 Specdb::NmrOneD 38534 Specdb::NmrOneD 38535 Specdb::NmrOneD 38536 Specdb::NmrOneD 38537 Specdb::NmrOneD 38538 Specdb::NmrOneD 38539 Specdb::NmrOneD 38540 Specdb::NmrOneD 38541 HMDB40130 #<Reference:0x000055ce32519040> Mollusks Unknown generic 6447