1.02010-04-08 22:09:42 UTC2019-11-26 03:05:03 UTCFDB011539Pectenotoxin 2From Dinophysis acuminata. Shellfish toxin. Pectenotoxin 2 is found in mollusks.43-Dioxy-pectenotoxin43-DioxypectenotoxinPectenotoxin 2Pectenotoxin IIPectenotoxin, 43-dioxy-C47H70O14859.0503858.476556948(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione97564-91-5CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(C)CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)O4)C1OInChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+PTKFEDGHUVZLPL-UGXWGHHOSA-N belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins.Pectenotoxins and derivativesOrganic compoundsPhenylpropanoids and polyketidesMacrolides and analoguesPectenotoxins and derivativesAliphatic heteropolycyclic compounds1,3-dioxanesCarboxylic acid estersDialkyl ethersFuranonesHemiacetalsHydrocarbon derivativesKetalsKetonesLactonesMonocarboxylic acids and derivativesOrganic oxidesOxacyclic compoundsOxanesOxepanesSecondary alcoholsTetrahydrofurans3-furanoneAcetalAlcoholAliphatic heteropolycyclic compoundCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterDialkyl etherEtherHemiacetalHydrocarbon derivativeKetalKetoneLactoneMeta-dioxaneMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxaneOxepanePectenotoxin fragmentSecondary alcoholTetrahydrofuranlogp3.00logs-4.93solubility1.02e-02 g/llogp5.4pka_strongest_acidic10.22pka_strongest_basic-3.7iupac(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dioneaverage_mass859.0503mono_mass858.476556948smilesCC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(C)CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)O4)C1OformulaC47H70O14inchiInChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+inchikeyPTKFEDGHUVZLPL-UGXWGHHOSA-Npolar_surface_area177.9refractivity221.09polarizability93.85rotatable_bond_count1acceptor_count13donor_count3physiological_charge0formal_charge0HMDB33491#<Reference:0x0000555675cab158>MollusksUnknowngeneric6447