1.0 2010-04-08 22:11:54 UTC 2019-11-26 03:11:47 UTC FDB015542 45-Hydroxyhomoyessotoxin Constituent of mussel Mytilus species 45-Hydroxyhomoyessotoxin is found in mollusks. 45-Hydroxyhomoyessotoxin C56H84O22S2 1173.383 1172.489565752 {40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-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 {40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-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 196309-97-4 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)C(O)C=C InChI=1S/C56H84O22S2/c1-10-31(57)28(2)12-16-52(5,59)51-30(4)20-40-39(73-51)26-47-56(9,76-40)50(58)49-43(72-47)24-42-48(74-49)29(3)13-17-54(7)45(71-42)27-44-55(8,78-54)18-14-32-33(70-44)21-35-34(67-32)22-36-37(68-35)23-41-38(69-36)25-46(77-80(63,64)65)53(6,75-41)15-11-19-66-79(60,61)62/h10,12,16,29,31-51,57-59H,1-2,4,11,13-15,17-27H2,3,5-9H3,(H,60,61,62)(H,63,64,65)/b16-12+ SAFIBVMKGBEOPD-FOWTUZBSSA-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 0.32 ALOGPS logs -4.39 ALOGPS solubility 4.76e-02 g/l ALOGPS logp -0.93 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac {40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-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 1173.383 ChemAxon mono_mass 1172.489565752 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)C(O)C=C ChemAxon formula C56H84O22S2 ChemAxon inchi InChI=1S/C56H84O22S2/c1-10-31(57)28(2)12-16-52(5,59)51-30(4)20-40-39(73-51)26-47-56(9,76-40)50(58)49-43(72-47)24-42-48(74-49)29(3)13-17-54(7)45(71-42)27-44-55(8,78-54)18-14-32-33(70-44)21-35-34(67-32)22-36-37(68-35)23-41-38(69-36)25-46(77-80(63,64)65)53(6,75-41)15-11-19-66-79(60,61)62/h10,12,16,29,31-51,57-59H,1-2,4,11,13-15,17-27H2,3,5-9H3,(H,60,61,62)(H,63,64,65)/b16-12+ ChemAxon inchikey SAFIBVMKGBEOPD-FOWTUZBSSA-N ChemAxon polar_surface_area 289.42 ChemAxon refractivity 281.6 ChemAxon polarizability 123.9 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 20 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 86166 Specdb::MsMs 86167 Specdb::MsMs 86168 Specdb::MsMs 148419 Specdb::MsMs 148420 Specdb::MsMs 148421 Specdb::MsMs 3052475 Specdb::MsMs 3052476 Specdb::MsMs 3052477 Specdb::MsMs 3115429 Specdb::MsMs 3115430 Specdb::MsMs 3115431 Specdb::NmrOneD 136730 Specdb::NmrOneD 136731 Specdb::NmrOneD 136732 Specdb::NmrOneD 136733 Specdb::NmrOneD 136734 Specdb::NmrOneD 136735 Specdb::NmrOneD 136736 Specdb::NmrOneD 136737 Specdb::NmrOneD 136738 Specdb::NmrOneD 136739 Specdb::NmrOneD 136740 Specdb::NmrOneD 136741 Specdb::NmrOneD 136742 Specdb::NmrOneD 136743 Specdb::NmrOneD 136744 Specdb::NmrOneD 136745 Specdb::NmrOneD 136746 Specdb::NmrOneD 136747 Specdb::NmrOneD 136748 Specdb::NmrOneD 136749 HMDB36625 #<Reference:0x000055ce333e7e00> Mollusks Unknown generic 6447