1.0 2010-04-08 22:09:42 UTC 2019-11-26 03:05:03 UTC FDB011540 Pectenotoxin 3 Metabolite of Dinophysis acuminata. Shellfish toxin. Pectenotoxin 3 is found in mollusks. Pectenotoxin 1, 43-deoxy-43-oxo- Pectenotoxin 3 C47H68O15 873.0338 872.455821506 (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carbaldehyde (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carbaldehyde 97560-25-3 CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)C=O)O4)C1O InChI=1S/C47H68O15/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/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/b10-9+,26-20+ BFHAYPLBUQVNNJ-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 Aldehydes Carboxylic acid esters Dialkyl ethers Furanones Hemiacetals Hydrocarbon derivatives Ketals Ketones Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Secondary alcohols Tetrahydrofurans 3-furanone Acetal Alcohol Aldehyde 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 Secondary alcohol Tetrahydrofuran logp 2.44 ALOGPS logs -4.69 ALOGPS solubility 1.79e-02 g/l ALOGPS melting_point Mp 159-160° logp 4.67 ChemAxon pka_strongest_acidic 10.22 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carbaldehyde ChemAxon average_mass 873.0338 ChemAxon mono_mass 872.455821506 ChemAxon smiles CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)C=O)O4)C1O ChemAxon formula C47H68O15 ChemAxon inchi InChI=1S/C47H68O15/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/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/b10-9+,26-20+ ChemAxon inchikey BFHAYPLBUQVNNJ-GVLZMTCSSA-N ChemAxon polar_surface_area 194.97 ChemAxon refractivity 221.65 ChemAxon polarizability 93.66 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 14 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 322006 Specdb::MsMs 322007 Specdb::MsMs 322008 Specdb::MsMs 369787 Specdb::MsMs 369788 Specdb::MsMs 369789 Specdb::MsMs 2409841 Specdb::MsMs 2409842 Specdb::MsMs 2409843 Specdb::MsMs 2555317 Specdb::MsMs 2555318 Specdb::MsMs 2555319 HMDB33492 #<Reference:0x000055ce31a71598> Mollusks Unknown generic 6447