1.0 2010-04-08 22:09:42 UTC 2019-11-26 03:05:03 UTC FDB011541 Pectenotoxin 4 From Dinophysis acuminata. Shellfish toxin. Pectenotoxin 4 is found in mollusks. Pectenotoxin 4 C47H70O15 875.0497 874.47147157 (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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 97564-90-4 CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CO)CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)O4)C1O InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/b10-9+,26-20+ KJWMGLBVDNMNQW-GVLZMTCSSA-N belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins. Pectenotoxins and derivatives Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Pectenotoxins and derivatives Aliphatic heteropolycyclic compounds 1,3-dioxanes Carboxylic acid esters Dialkyl ethers Furanones Hemiacetals Hydrocarbon derivatives Ketals Ketones Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Primary alcohols Secondary alcohols Tetrahydrofurans 3-furanone Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Ether Hemiacetal Hydrocarbon derivative Ketal Ketone Lactone Meta-dioxane Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Pectenotoxin fragment Primary alcohol Secondary alcohol Tetrahydrofuran logp 2.22 ALOGPS logs -4.52 ALOGPS solubility 2.65e-02 g/l ALOGPS logp 4.36 ChemAxon pka_strongest_acidic 10.22 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-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 ChemAxon average_mass 875.0497 ChemAxon mono_mass 874.47147157 ChemAxon smiles CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CO)CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)O4)C1O ChemAxon formula C47H70O15 ChemAxon inchi InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/b10-9+,26-20+ ChemAxon inchikey KJWMGLBVDNMNQW-GVLZMTCSSA-N ChemAxon polar_surface_area 198.13 ChemAxon refractivity 222.64 ChemAxon polarizability 94.54 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 14 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 306136 Specdb::MsMs 306137 Specdb::MsMs 306138 Specdb::MsMs 349681 Specdb::MsMs 349682 Specdb::MsMs 349683 Specdb::MsMs 2364919 Specdb::MsMs 2364920 Specdb::MsMs 2364921 Specdb::MsMs 2597740 Specdb::MsMs 2597741 Specdb::MsMs 2597742 HMDB33490 #<Reference:0x000055ce32c61e88> Mollusks Unknown generic 6447